LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 6.07015 6.07015 6.07015 Created orthogonal box = (0 0 0) to (7.43439 4.29225 203.267) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 9.91252 8.58449 10.5138 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 = 20.5961 ghost atom cutoff = 20.5961 binsize = 10.298, 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 -200.11441 -200.11441 200.60977 -267.09364 -267.09364 1136.0166 -200.11441 0 100 -200.33894 -200.33894 38.837873 33.139958 28.458396 54.915265 -200.33894 0 200 -200.34192 -200.34192 -5.7667263 -22.750078 -3.291952 8.7418508 -200.34192 0 300 -200.34284 -200.34284 2.7735241 -2.4880938 3.9461161 6.8625499 -200.34284 0 400 -200.34437 -200.34437 2.610406 -4.2259579 36.77198 -24.714804 -200.34437 0 500 -200.65585 -200.65585 107.24947 -56.171456 154.94976 222.97009 -200.65585 0 600 -200.70022 -200.70022 9.8156787 100.85664 -55.657477 -15.752129 -200.70022 0 700 -200.7193 -200.7193 -2.8663477 -43.679098 -27.418356 62.49841 -200.7193 0 800 -200.72329 -200.72329 -5.8814406 -21.282502 20.216437 -16.578257 -200.72329 0 900 -200.73039 -200.73039 -4.7441294 7.6234595 -20.371481 -1.4843671 -200.73039 0 1000 -200.73394 -200.73394 -7.9211736 -10.979412 -17.428896 4.6447878 -200.73394 0 1100 -200.73733 -200.73733 4.7916063 3.7335631 -8.6856985 19.326954 -200.73733 0 1200 -200.74068 -200.74068 1.0532476 1.6602735 1.0705478 0.42892134 -200.74068 0 1300 -200.74115 -200.74115 1.0235318 -2.6848278 2.7149468 3.0404765 -200.74115 0 1400 -200.74136 -200.74136 -2.690903 5.3897785 -7.3215809 -6.1409068 -200.74136 0 1500 -200.74153 -200.74153 0.53710839 0.28234661 1.6069851 -0.27800651 -200.74153 0 1600 -200.74156 -200.74156 -1.0737168 -1.4655615 -1.20959 -0.54599873 -200.74156 0 1700 -200.7416 -200.7416 -0.82119888 -0.9363489 -1.3186369 -0.20861085 -200.7416 0 1800 -200.74164 -200.74164 -0.24835629 -2.4367141 -0.14378847 1.8354337 -200.74164 0 1900 -200.74166 -200.74166 0.026989972 -0.2454956 -0.45937209 0.78583761 -200.74166 0 2000 -200.74169 -200.74169 1.2606226 3.085214 0.1282277 0.56842608 -200.74169 0 2100 -200.7417 -200.7417 -0.017523872 -0.17087736 0.0083618962 0.10994385 -200.7417 0 2200 -200.7417 -200.7417 -0.47169757 0.041133881 -0.24161791 -1.2146087 -200.7417 0 2300 -200.74171 -200.74171 -0.28660921 1.4213707 -1.2973273 -0.98387107 -200.74171 0 2400 -200.74172 -200.74172 0.11563377 0.11777581 -0.084711073 0.31383657 -200.74172 0 2500 -200.74172 -200.74172 -0.10720862 -0.15978335 -0.0051942734 -0.15664824 -200.74172 0 2600 -200.74172 -200.74172 0.020606751 -0.32271084 -0.15138168 0.53591277 -200.74172 0 2700 -200.74172 -200.74172 0.0040261797 0.3455682 -0.13243068 -0.20105897 -200.74172 0 2800 -200.74172 -200.74172 -0.054734937 -0.06997818 -0.053370456 -0.040856175 -200.74172 0 2900 -200.74172 -200.74172 -0.016221226 -0.04329871 0.0042629012 -0.0096278703 -200.74172 0 3000 -200.74172 -200.74172 -0.011580167 0.031479752 0.025738153 -0.091958407 -200.74172 0 3100 -200.74172 -200.74172 -0.043044413 -0.12970081 -0.061132404 0.061699971 -200.74172 0 3200 -200.74172 -200.74172 -0.21473951 -0.24002471 -0.027890899 -0.37630291 -200.74172 0 3300 -200.74172 -200.74172 0.031266942 0.076381555 0.029775426 -0.012356155 -200.74172 0 3400 -200.74172 -200.74172 -0.0098092893 -0.0062183502 -0.0079806512 -0.015228866 -200.74172 0 3500 -200.74172 -200.74172 -0.0034173579 -0.0012423383 0.034989255 -0.04399899 -200.74172 0 3600 -200.74172 -200.74172 -0.0068567209 -0.018476866 -0.013726442 0.011633145 -200.74172 0 3700 -200.74172 -200.74172 0.00072619555 0.0031444193 -0.00059461294 -0.00037121966 -200.74172 0 3800 -200.74172 -200.74172 0.0046645739 -0.0020961284 0.0094744626 0.0066153874 -200.74172 0 3900 -200.74172 -200.74172 4.4426664e-05 0.00012333941 0.00023667487 -0.00022673428 -200.74172 0 3998 -200.74172 -200.74172 6.6596137e-06 0.001124247 -0.0006423809 -0.0004618873 -200.74172 0 Loop time of 180.452 on 1 procs for 3998 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 = -200.114409236 -200.741718467 -200.741718467 Force two-norm initial, final = 5.02153 5.68982e-06 Force max component initial, final = 4.59908 4.56617e-06 Final line search alpha, max atom move = 1 4.56617e-06 Iterations, force evaluations = 3998 7992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 152.75 | 152.75 | 152.75 | 0.0 | 84.65 Neigh | 17.273 | 17.273 | 17.273 | 0.0 | 9.57 Comm | 3.8369 | 3.8369 | 3.8369 | 0.0 | 2.13 Output | 0.02267 | 0.02267 | 0.02267 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.565 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9390 ave 9390 max 9390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73282 ave 73282 max 73282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73282 Ave neighs/atom = 631.741 Neighbor list builds = 1474 Dangerous builds = 961 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 3998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3998 -200.10522 -200.10522 202.54448 294.65672 -822.15955 1135.1363 -200.10522 0 4000 -200.12969 -200.12969 171.36827 151.73763 284.60041 77.766774 -200.12969 0 4100 -200.64207 -200.64207 -27.5411 -55.177766 25.922006 -53.367542 -200.64207 0 4200 -200.70411 -200.70411 12.352808 9.6418475 22.855363 4.5612138 -200.70411 0 4300 -200.72821 -200.72821 -2.3806631 -11.130754 11.702075 -7.7133105 -200.72821 0 4400 -200.73249 -200.73249 -0.50426635 0.93615933 -2.6582537 0.20929529 -200.73249 0 4500 -200.7331 -200.7331 1.7147834 -1.4328487 -2.0217186 8.5989175 -200.7331 0 4600 -200.73357 -200.73357 -2.0650793 -1.3950711 -1.7215151 -3.0786516 -200.73357 0 4700 -200.73457 -200.73457 1.4229194 0.58007989 2.3880605 1.3006178 -200.73457 0 4800 -200.73464 -200.73464 1.2369016 0.985384 2.3487174 0.37660332 -200.73464 0 4900 -200.73483 -200.73483 -0.74711578 0.20030639 -0.6291687 -1.812485 -200.73483 0 5000 -200.73488 -200.73488 2.0750153 2.6016825 1.1225082 2.5008553 -200.73488 0 5100 -200.73492 -200.73492 -0.10666402 0.65527539 -1.1392392 0.16397179 -200.73492 0 5200 -200.73493 -200.73493 0.030673548 -0.091982006 0.69562536 -0.51162271 -200.73493 0 5300 -200.73494 -200.73494 0.61033892 0.50138437 0.61679053 0.71284186 -200.73494 0 5400 -200.73495 -200.73495 -1.4060235 -1.3956929 -0.87781273 -1.9445648 -200.73495 0 5500 -200.73496 -200.73496 -0.61485497 -0.9749583 -0.32395917 -0.54564744 -200.73496 0 5600 -200.73497 -200.73497 -0.58548565 -0.55159802 -0.69097196 -0.51388698 -200.73497 0 5700 -200.73497 -200.73497 0.0012162749 0.79653101 -0.18765667 -0.60522552 -200.73497 0 5800 -200.73497 -200.73497 0.044086327 0.23475421 -0.1791837 0.076688475 -200.73497 0 5900 -200.73498 -200.73498 0.005944651 0.10059518 0.1654794 -0.24824063 -200.73498 0 6000 -200.73498 -200.73498 0.028072449 -0.22543931 -0.061613408 0.37127007 -200.73498 0 6100 -200.73498 -200.73498 -0.095412928 -0.4045699 -0.40372585 0.52205696 -200.73498 0 6200 -200.73498 -200.73498 0.020480032 0.0081964608 -0.2284802 0.28172383 -200.73498 0 6300 -200.73498 -200.73498 0.16460226 0.17647319 0.38462417 -0.067290569 -200.73498 0 6400 -200.73498 -200.73498 0.03409914 0.12128213 0.062336416 -0.081321124 -200.73498 0 6500 -200.73498 -200.73498 -0.011731641 -0.0088523645 -0.011505263 -0.014837296 -200.73498 0 6600 -200.73498 -200.73498 -0.021759697 -0.015718219 -0.022474969 -0.027085904 -200.73498 0 6700 -200.73498 -200.73498 -0.016739158 -0.018778998 -0.022574736 -0.0088637389 -200.73498 0 6800 -200.73498 -200.73498 -0.014726133 -0.011435367 -0.01879924 -0.013943791 -200.73498 0 6900 -200.73498 -200.73498 0.0020362099 0.0073917859 0.00034556279 -0.0016287189 -200.73498 0 7000 -200.73498 -200.73498 -0.00067925305 -0.016851156 -0.0050878895 0.019901287 -200.73498 0 7100 -200.73498 -200.73498 0.020046917 -0.00099556752 0.010369813 0.050766505 -200.73498 0 7200 -200.73498 -200.73498 -0.00328897 -0.0021097578 -0.0035566421 -0.00420051 -200.73498 0 7277 -200.73498 -200.73498 0.00063548469 0.003072094 0.0017417449 -0.0029073849 -200.73498 0 Loop time of 143.122 on 1 procs for 3279 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.1052179 -200.734981078 -200.734981078 Force two-norm initial, final = 5.93826 2.80503e-05 Force max component initial, final = 4.59533 1.23955e-05 Final line search alpha, max atom move = 1 1.23955e-05 Iterations, force evaluations = 3279 6556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 124.38 | 124.38 | 124.38 | 0.0 | 86.90 Neigh | 10.583 | 10.583 | 10.583 | 0.0 | 7.39 Comm | 2.9199 | 2.9199 | 2.9199 | 0.0 | 2.04 Output | 0.0018587 | 0.0018587 | 0.0018587 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.241 | | | 3.66 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: 74882 ave 74882 max 74882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74882 Ave neighs/atom = 645.534 Neighbor list builds = 914 Dangerous builds = 577 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7277 -200.73498 -200.73498 0.00063548472 0.003072094 0.001741745 -0.0029073848 -200.73498 0 7300 -200.73498 -200.73498 0.00025714278 -0.0047186056 0.0030235375 0.0024664965 -200.73498 0 7400 -200.73498 -200.73498 -0.0024296475 -0.0018784511 -0.0035749085 -0.0018355829 -200.73498 0 7500 -200.73498 -200.73498 0.00028820393 0.001157494 -0.00057605936 0.00028317718 -200.73498 0 7600 -200.73498 -200.73498 0.00043275357 0.00026795085 0.00068306078 0.00034724908 -200.73498 0 7700 -200.73498 -200.73498 -0.00036653781 -0.002182168 0.00091990447 0.00016265004 -200.73498 0 7800 -200.73498 -200.73498 -5.6514291e-05 -0.00024769823 9.8864021e-05 -2.0708667e-05 -200.73498 0 7900 -200.73498 -200.73498 -5.5728579e-06 -2.0159827e-05 6.8731209e-06 -3.4318673e-06 -200.73498 0 8000 -200.73498 -200.73498 -6.2103283e-09 5.2529562e-08 -7.2756143e-08 1.5955965e-09 -200.73498 0 8100 -200.73498 -200.73498 2.191564e-09 -6.6912515e-09 2.2186932e-08 -8.9209887e-09 -200.73498 0 8200 -200.73498 -200.73498 1.4962454e-10 2.5696618e-09 -6.3059491e-10 -1.4901932e-09 -200.73498 0 8201 -200.73498 -200.73498 -1.8195965e-09 -8.1718163e-09 2.4100969e-09 3.0292971e-10 -200.73498 0 Loop time of 36.8521 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 = -200.734981078 -200.734981079 -200.734981079 Force two-norm initial, final = 2.72415e-05 3.95719e-11 Force max component initial, final = 1.24376e-05 3.30841e-11 Final line search alpha, max atom move = 1 3.30841e-11 Iterations, force evaluations = 924 1847 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.695 | 34.695 | 34.695 | 0.0 | 94.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.59304 | 0.59304 | 0.59304 | 0.0 | 1.61 Output | 0.00055552 | 0.00055552 | 0.00055552 | 0.0 | 0.00 Modify | 0.0021257 | 0.0021257 | 0.0021257 | 0.0 | 0.01 Other | | 1.561 | | | 4.24 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: 74882 ave 74882 max 74882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74882 Ave neighs/atom = 645.534 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 : 8201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8201 -200.72907 -200.72907 0.98516493 -66.225925 60.38647 8.7949506 -200.72907 0 8300 -200.72919 -200.72919 -0.089909639 -0.033030195 -0.14789706 -0.088801664 -200.72919 0 8400 -200.72919 -200.72919 -0.0086618799 -0.0096830736 -7.3553983e-05 -0.016229012 -200.72919 0 8500 -200.72919 -200.72919 -0.0095898207 -0.035112241 -0.019225546 0.025568324 -200.72919 0 8600 -200.72919 -200.72919 0.0054155704 0.012117732 0.006868574 -0.0027395948 -200.72919 0 8700 -200.72919 -200.72919 -0.0023358049 0.0042712865 0.00082058075 -0.012099282 -200.72919 0 8800 -200.72919 -200.72919 5.6741459e-05 0.00059742781 0.00076376134 -0.0011909648 -200.72919 0 8900 -200.72919 -200.72919 -0.00033162245 -0.0007745153 -0.00060893582 0.00038858378 -200.72919 0 8907 -200.72919 -200.72919 -7.8076734e-08 -6.5830202e-07 2.7881965e-07 1.4525217e-07 -200.72919 0 Loop time of 28.584 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.729070539 -200.729193448 -200.729193448 Force two-norm initial, final = 0.36471 1.64897e-07 Force max component initial, final = 0.26812 4.32648e-08 Final line search alpha, max atom move = 0.5 2.16324e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.757 | 26.757 | 26.757 | 0.0 | 93.61 Neigh | 0.19216 | 0.19216 | 0.19216 | 0.0 | 0.67 Comm | 0.36798 | 0.36798 | 0.36798 | 0.0 | 1.29 Output | 0.020812 | 0.020812 | 0.020812 | 0.0 | 0.07 Modify | 0.0017004 | 0.0017004 | 0.0017004 | 0.0 | 0.01 Other | | 1.244 | | | 4.35 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: 74466 ave 74466 max 74466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74466 Ave neighs/atom = 641.948 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8907 -200.71394 -200.71394 4.3669141 -69.865332 57.639651 25.326424 -200.71394 0 9000 -200.71416 -200.71416 -0.60882795 -1.2197133 0.22577007 -0.83254061 -200.71416 0 9100 -200.71416 -200.71416 -0.21872093 -0.23964572 -0.37726996 -0.039247103 -200.71416 0 9200 -200.71416 -200.71416 -0.020151592 -0.18429724 0.09494701 0.028895448 -200.71416 0 9300 -200.71416 -200.71416 0.0098422533 -0.020853307 0.057582627 -0.0072025596 -200.71416 0 9400 -200.71416 -200.71416 -0.018928388 -0.0047719986 -0.006665968 -0.045347199 -200.71416 0 9466 -200.71416 -200.71416 -0.012221026 -0.00637562 -0.01617407 -0.014113389 -200.71416 0 Loop time of 23.026 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 = -200.713944247 -200.714158733 -200.714158733 Force two-norm initial, final = 0.381374 9.13661e-05 Force max component initial, final = 0.282855 6.54609e-05 Final line search alpha, max atom move = 1 6.54609e-05 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.201 | 21.201 | 21.201 | 0.0 | 92.07 Neigh | 0.51455 | 0.51455 | 0.51455 | 0.0 | 2.23 Comm | 0.42551 | 0.42551 | 0.42551 | 0.0 | 1.85 Output | 0.00027132 | 0.00027132 | 0.00027132 | 0.0 | 0.00 Modify | 0.0013003 | 0.0013003 | 0.0013003 | 0.0 | 0.01 Other | | 0.8836 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74186 ave 74186 max 74186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74186 Ave neighs/atom = 639.534 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 : 9466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9466 -200.69335 -200.69335 6.7127534 -68.051886 52.408397 35.781749 -200.69335 0 9500 -200.69363 -200.69363 -3.0981547 -4.2713278 -2.1762906 -2.8468457 -200.69363 0 9600 -200.69364 -200.69364 -0.20415 -1.093868 0.26112675 0.22029125 -200.69364 0 9700 -200.69365 -200.69365 0.17563729 0.048119426 0.16790176 0.31089068 -200.69365 0 9800 -200.69365 -200.69365 -0.084550487 0.063628765 -0.046842369 -0.27043786 -200.69365 0 9900 -200.69365 -200.69365 0.012361536 0.010176423 0.01290293 0.014005256 -200.69365 0 10000 -200.69365 -200.69365 0.0018130995 0.0049776527 0.0076422223 -0.0071805765 -200.69365 0 10009 -200.69365 -200.69365 0.00048864966 0.0045067345 0.0039489476 -0.0069897331 -200.69365 0 Loop time of 22.5261 on 1 procs for 543 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 = -200.693347162 -200.693645748 -200.693645748 Force two-norm initial, final = 0.377871 3.73396e-05 Force max component initial, final = 0.275523 2.82968e-05 Final line search alpha, max atom move = 1 2.82968e-05 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.652 | 20.652 | 20.652 | 0.0 | 91.68 Neigh | 0.48582 | 0.48582 | 0.48582 | 0.0 | 2.16 Comm | 0.43631 | 0.43631 | 0.43631 | 0.0 | 1.94 Output | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.00 Modify | 0.0012715 | 0.0012715 | 0.0012715 | 0.0 | 0.01 Other | | 0.9501 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74130 ave 74130 max 74130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74130 Ave neighs/atom = 639.052 Neighbor list builds = 42 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10009 -200.67095 -200.67095 7.5701768 -62.316325 45.505131 39.521725 -200.67095 0 10100 -200.67126 -200.67126 0.66278399 1.8844141 -0.83937586 0.94331375 -200.67126 0 10200 -200.67126 -200.67126 -0.94249282 -1.420134 -0.7393531 -0.66799135 -200.67126 0 10300 -200.67127 -200.67127 -0.34454075 -0.61466908 0.029752404 -0.44870556 -200.67127 0 10400 -200.67127 -200.67127 -0.019690987 0.003478816 -0.12488895 0.062337171 -200.67127 0 10500 -200.67127 -200.67127 -0.068519483 -0.10621428 -0.15688242 0.057538248 -200.67127 0 10600 -200.67127 -200.67127 -0.15292046 -0.15631348 -0.24588361 -0.056564293 -200.67127 0 10700 -200.67127 -200.67127 -0.020653643 -0.029294919 -0.018108481 -0.014557527 -200.67127 0 10800 -200.67127 -200.67127 0.0014961956 0.0014624266 0.0015720149 0.0014541453 -200.67127 0 10900 -200.67127 -200.67127 0.00070921894 0.00057588851 0.001478174 7.359429e-05 -200.67127 0 11000 -200.67127 -200.67127 -0.0011950006 -0.0003656376 -0.0015661364 -0.0016532279 -200.67127 0 11011 -200.67127 -200.67127 -7.8986914e-05 -0.00022900719 -0.00016921166 0.00016125811 -200.67127 0 Loop time of 41.3533 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 = -200.670948891 -200.671267871 -200.671267871 Force two-norm initial, final = 0.352474 1.73816e-06 Force max component initial, final = 0.252313 9.27622e-07 Final line search alpha, max atom move = 1 9.27622e-07 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.143 | 38.143 | 38.143 | 0.0 | 92.24 Neigh | 0.70931 | 0.70931 | 0.70931 | 0.0 | 1.72 Comm | 0.73675 | 0.73675 | 0.73675 | 0.0 | 1.78 Output | 0.00059795 | 0.00059795 | 0.00059795 | 0.0 | 0.00 Modify | 0.002347 | 0.002347 | 0.002347 | 0.0 | 0.01 Other | | 1.761 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73906 ave 73906 max 73906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73906 Ave neighs/atom = 637.121 Neighbor list builds = 62 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11011 -200.64994 -200.64994 6.7026912 -53.177319 36.862686 36.422706 -200.64994 0 11100 -200.65019 -200.65019 0.25700833 0.13563472 0.40752453 0.22786574 -200.65019 0 11200 -200.6502 -200.6502 -0.13138107 0.19606154 -0.50077399 -0.089430763 -200.6502 0 11300 -200.6502 -200.6502 -0.18481825 -0.41729878 0.026760007 -0.16391599 -200.6502 0 11400 -200.6502 -200.6502 -0.036679961 -0.035174948 -0.10373529 0.028870357 -200.6502 0 11500 -200.6502 -200.6502 0.0053996293 0.03724595 -0.0050826834 -0.015964379 -200.6502 0 11600 -200.6502 -200.6502 0.00018921235 -0.00013740316 -0.00044644124 0.0011514815 -200.6502 0 11700 -200.6502 -200.6502 1.3986488e-05 8.9038126e-06 0.0002469988 -0.00021394315 -200.6502 0 11717 -200.6502 -200.6502 -2.3457274e-07 -1.9699099e-06 -2.8193783e-06 4.08557e-06 -200.6502 0 Loop time of 29.3503 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.64993664 -200.650199229 -200.650199229 Force two-norm initial, final = 0.302151 2.99822e-07 Force max component initial, final = 0.215321 6.39645e-08 Final line search alpha, max atom move = 0.5 3.19823e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.992 | 26.992 | 26.992 | 0.0 | 91.96 Neigh | 0.64251 | 0.64251 | 0.64251 | 0.0 | 2.19 Comm | 0.43551 | 0.43551 | 0.43551 | 0.0 | 1.48 Output | 0.00039148 | 0.00039148 | 0.00039148 | 0.0 | 0.00 Modify | 0.001657 | 0.001657 | 0.001657 | 0.0 | 0.01 Other | | 1.279 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74090 ave 74090 max 74090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74090 Ave neighs/atom = 638.707 Neighbor list builds = 52 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11717 -200.63281 -200.63281 5.6522822 -40.371392 27.074149 30.25409 -200.63281 0 11800 -200.63297 -200.63297 -0.28490964 -0.93628742 0.16784291 -0.086284417 -200.63297 0 11900 -200.63298 -200.63298 -0.20847203 -0.74733131 0.36649047 -0.24457525 -200.63298 0 12000 -200.63298 -200.63298 0.076587234 0.069789463 0.097294489 0.06267775 -200.63298 0 12100 -200.63298 -200.63298 -0.011727928 -0.011562062 -0.016892022 -0.0067296997 -200.63298 0 12200 -200.63298 -200.63298 -0.0057575921 -0.0079101977 -0.0058072144 -0.003555364 -200.63298 0 12283 -200.63298 -200.63298 0.00121573 0.00028979753 -0.0041275929 0.0074849855 -200.63298 0 Loop time of 23.4339 on 1 procs for 566 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.632806199 -200.632977289 -200.632977289 Force two-norm initial, final = 0.233148 4.54895e-05 Force max component initial, final = 0.163478 3.03071e-05 Final line search alpha, max atom move = 1 3.03071e-05 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.499 | 21.499 | 21.499 | 0.0 | 91.74 Neigh | 0.30916 | 0.30916 | 0.30916 | 0.0 | 1.32 Comm | 0.59217 | 0.59217 | 0.59217 | 0.0 | 2.53 Output | 0.00028539 | 0.00028539 | 0.00028539 | 0.0 | 0.00 Modify | 0.0013433 | 0.0013433 | 0.0013433 | 0.0 | 0.01 Other | | 1.032 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74074 ave 74074 max 74074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74074 Ave neighs/atom = 638.569 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12283 -200.62136 -200.62136 3.9999443 -25.932079 17.323663 20.608249 -200.62136 0 12300 -200.62143 -200.62143 -0.10410135 0.46448779 -0.37153184 -0.40526 -200.62143 0 12400 -200.62144 -200.62144 -0.042035488 -0.70194713 -0.66375184 1.2395925 -200.62144 0 12500 -200.62144 -200.62144 0.063438626 0.084329975 0.17617657 -0.07019067 -200.62144 0 12600 -200.62144 -200.62144 -0.0079169812 -0.10768694 0.0830258 0.00091019553 -200.62144 0 12700 -200.62144 -200.62144 0.036962034 0.018575221 0.054430459 0.037880423 -200.62144 0 12800 -200.62144 -200.62144 0.025549609 -0.018663418 -0.0074999153 0.10281216 -200.62144 0 12900 -200.62144 -200.62144 -0.042104536 -0.024554523 -0.055027356 -0.046731728 -200.62144 0 13000 -200.62144 -200.62144 7.3479218e-05 -0.0096451482 0.0012600353 0.0086055506 -200.62144 0 13100 -200.62144 -200.62144 -1.7554117e-05 1.6166365e-06 -6.4538075e-06 -4.7825179e-05 -200.62144 0 13200 -200.62144 -200.62144 -2.9277832e-06 3.1830117e-05 -3.5921278e-05 -4.6921887e-06 -200.62144 0 13300 -200.62144 -200.62144 6.6238045e-07 7.4301091e-07 2.8672496e-07 9.5740547e-07 -200.62144 0 13400 -200.62144 -200.62144 -2.2948261e-09 2.5585703e-08 -2.8411665e-08 -4.0585165e-09 -200.62144 0 13462 -200.62144 -200.62144 6.4897369e-09 1.267187e-08 4.1128246e-09 2.6845162e-09 -200.62144 0 Loop time of 48.1976 on 1 procs for 1179 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.621362205 -200.621440279 -200.621440279 Force two-norm initial, final = 0.152281 5.74765e-11 Force max component initial, final = 0.105013 5.13244e-11 Final line search alpha, max atom move = 1 5.13244e-11 Iterations, force evaluations = 1179 2358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.901 | 44.901 | 44.901 | 0.0 | 93.16 Neigh | 0.36147 | 0.36147 | 0.36147 | 0.0 | 0.75 Comm | 0.64597 | 0.64597 | 0.64597 | 0.0 | 1.34 Output | 0.00069046 | 0.00069046 | 0.00069046 | 0.0 | 0.00 Modify | 0.0028267 | 0.0028267 | 0.0028267 | 0.0 | 0.01 Other | | 2.285 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9394 ave 9394 max 9394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73882 ave 73882 max 73882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73882 Ave neighs/atom = 636.914 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 : 13462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13462 -200.61669 -200.61669 1.4377514 -10.297219 6.5626669 8.0478065 -200.61669 0 13500 -200.6167 -200.6167 0.10004875 -0.14048638 -0.16490563 0.60553826 -200.6167 0 13600 -200.6167 -200.6167 -0.11091996 -0.067317773 0.041157995 -0.30660009 -200.6167 0 13700 -200.6167 -200.6167 -0.071343819 -0.077999179 -0.033233302 -0.10279898 -200.6167 0 13800 -200.6167 -200.6167 0.03734999 0.1168248 0.038968711 -0.043743541 -200.6167 0 13900 -200.6167 -200.6167 0.0030487957 0.014718495 -0.024032065 0.018459956 -200.6167 0 14000 -200.6167 -200.6167 0.00051616786 0.00046737976 0.0032132332 -0.0021321094 -200.6167 0 14100 -200.6167 -200.6167 0.0025845371 0.00290895 -0.0011806473 0.0060253088 -200.6167 0 14125 -200.6167 -200.6167 -0.0014324826 -0.0017188313 -0.0030350299 0.00045641359 -200.6167 0 Loop time of 27.0369 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 = -200.616690064 -200.616704198 -200.616704198 Force two-norm initial, final = 0.0596713 2.16019e-05 Force max component initial, final = 0.0417003 1.22906e-05 Final line search alpha, max atom move = 1 1.22906e-05 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.273 | 25.273 | 25.273 | 0.0 | 93.48 Neigh | 0.077029 | 0.077029 | 0.077029 | 0.0 | 0.28 Comm | 0.42347 | 0.42347 | 0.42347 | 0.0 | 1.57 Output | 0.00041413 | 0.00041413 | 0.00041413 | 0.0 | 0.00 Modify | 0.034185 | 0.034185 | 0.034185 | 0.0 | 0.13 Other | | 1.228 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73858 ave 73858 max 73858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73858 Ave neighs/atom = 636.707 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 : 14125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14125 -200.61922 -200.61922 -0.55865062 5.5016069 -3.8056709 -3.3718879 -200.61922 0 14200 -200.61922 -200.61922 -0.14830755 -0.49847204 -0.040659309 0.094208713 -200.61922 0 14300 -200.61922 -200.61922 0.075796814 0.046125707 0.038329229 0.14293551 -200.61922 0 14400 -200.61922 -200.61922 0.010103686 0.010790638 0.01545828 0.0040621398 -200.61922 0 14500 -200.61922 -200.61922 0.00019741817 0.00051378219 -0.0004086925 0.00048716481 -200.61922 0 14600 -200.61922 -200.61922 2.6781593e-06 -1.8223295e-05 5.1709453e-05 -2.545168e-05 -200.61922 0 14656 -200.61922 -200.61922 0.00087047421 0.00023559613 0.0011405782 0.0012352483 -200.61922 0 Loop time of 21.6426 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 = -200.619217844 -200.619222881 -200.619222881 Force two-norm initial, final = 0.0306689 6.89522e-06 Force max component initial, final = 0.0222799 5.00244e-06 Final line search alpha, max atom move = 1 5.00244e-06 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.33 | 20.33 | 20.33 | 0.0 | 93.94 Neigh | 0.13022 | 0.13022 | 0.13022 | 0.0 | 0.60 Comm | 0.39718 | 0.39718 | 0.39718 | 0.0 | 1.84 Output | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.00 Modify | 0.001241 | 0.001241 | 0.001241 | 0.0 | 0.01 Other | | 0.7833 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73858 ave 73858 max 73858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73858 Ave neighs/atom = 636.707 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 : 14656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14656 -200.6287 -200.6287 -3.1861303 20.94776 -14.119004 -16.387147 -200.6287 0 14700 -200.62875 -200.62875 0.21911887 0.75812024 -0.39834729 0.29758366 -200.62875 0 14800 -200.62875 -200.62875 -0.090286439 -0.1412959 -0.021759363 -0.10780406 -200.62875 0 14900 -200.62875 -200.62875 -0.0080953019 -0.014768027 0.016188147 -0.025706026 -200.62875 0 15000 -200.62875 -200.62875 -0.030268331 -0.050401754 -0.018419198 -0.021984041 -200.62875 0 15100 -200.62875 -200.62875 -0.0099094441 -0.0069071019 -0.0063631968 -0.016458034 -200.62875 0 15101 -200.62875 -200.62875 -0.0034049993 -0.0083718891 -0.0089907194 0.0071476107 -200.62875 0 Loop time of 18.4552 on 1 procs for 445 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.628697296 -200.628748557 -200.628748557 Force two-norm initial, final = 0.122695 5.86258e-05 Force max component initial, final = 0.084832 3.64117e-05 Final line search alpha, max atom move = 1 3.64117e-05 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.227 | 17.227 | 17.227 | 0.0 | 93.35 Neigh | 0.32534 | 0.32534 | 0.32534 | 0.0 | 1.76 Comm | 0.24804 | 0.24804 | 0.24804 | 0.0 | 1.34 Output | 0.00027871 | 0.00027871 | 0.00027871 | 0.0 | 0.00 Modify | 0.021511 | 0.021511 | 0.021511 | 0.0 | 0.12 Other | | 0.6328 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73874 ave 73874 max 73874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73874 Ave neighs/atom = 636.845 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15101 -200.64422 -200.64422 -4.9489577 35.753278 -24.12813 -26.472021 -200.64422 0 15200 -200.64436 -200.64436 -0.11664226 0.31459329 0.40964485 -1.0741649 -200.64436 0 15300 -200.64436 -200.64436 -0.23470563 -0.22810917 -0.11990252 -0.35610521 -200.64436 0 15400 -200.64436 -200.64436 0.074011958 -0.10072083 0.08431577 0.23844093 -200.64436 0 15500 -200.64436 -200.64436 -0.18858533 -0.21216372 -0.1679883 -0.18560397 -200.64436 0 15600 -200.64436 -200.64436 -0.084843406 -0.039445356 -0.08426052 -0.13082434 -200.64436 0 15700 -200.64436 -200.64436 0.010311973 0.003839201 0.0024765205 0.024620199 -200.64436 0 15800 -200.64436 -200.64436 0.0070677409 0.0012182877 -0.0091212836 0.029106219 -200.64436 0 15900 -200.64436 -200.64436 -0.00050312916 -3.7865969e-05 -0.00027877046 -0.001192751 -200.64436 0 15979 -200.64436 -200.64436 0.00013691891 -0.0001491076 -4.7616589e-05 0.00060748092 -200.64436 0 Loop time of 35.8601 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 = -200.644222713 -200.644358957 -200.644358957 Force two-norm initial, final = 0.206109 4.92568e-06 Force max component initial, final = 0.144787 2.46021e-06 Final line search alpha, max atom move = 1 2.46021e-06 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.472 | 33.472 | 33.472 | 0.0 | 93.34 Neigh | 0.33334 | 0.33334 | 0.33334 | 0.0 | 0.93 Comm | 0.56692 | 0.56692 | 0.56692 | 0.0 | 1.58 Output | 0.00045633 | 0.00045633 | 0.00045633 | 0.0 | 0.00 Modify | 0.0020614 | 0.0020614 | 0.0020614 | 0.0 | 0.01 Other | | 1.485 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9370 ave 9370 max 9370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74082 ave 74082 max 74082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74082 Ave neighs/atom = 638.638 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 : 15979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15979 -200.66421 -200.66421 -6.7212872 48.320179 -33.919302 -34.564739 -200.66421 0 16000 -200.66441 -200.66441 -0.7801424 0.13019105 -6.5686409 4.0980227 -200.66441 0 16100 -200.66444 -200.66444 -0.11996909 0.21600878 -0.86957475 0.29365871 -200.66444 0 16200 -200.66445 -200.66445 -0.16881832 -0.25469153 0.24393458 -0.495698 -200.66445 0 16300 -200.66445 -200.66445 -0.022746818 -0.014198558 -0.022138761 -0.031903134 -200.66445 0 16372 -200.66445 -200.66445 0.003192619 0.0036903448 0.0017250592 0.004162453 -200.66445 0 Loop time of 16.5259 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 = -200.664214334 -200.66444665 -200.66444665 Force two-norm initial, final = 0.278439 3.82098e-05 Force max component initial, final = 0.195669 1.68569e-05 Final line search alpha, max atom move = 1 1.68569e-05 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.219 | 15.219 | 15.219 | 0.0 | 92.09 Neigh | 0.53699 | 0.53699 | 0.53699 | 0.0 | 3.25 Comm | 0.22037 | 0.22037 | 0.22037 | 0.0 | 1.33 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.00 Modify | 0.00094604 | 0.00094604 | 0.00094604 | 0.0 | 0.01 Other | | 0.5484 | | | 3.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74106 ave 74106 max 74106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74106 Ave neighs/atom = 638.845 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 : 16372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16372 -200.68638 -200.68638 -7.2602903 58.517256 -42.220524 -38.077603 -200.68638 0 16400 -200.68666 -200.68666 0.027918863 0.56678528 -0.40746769 -0.075560995 -200.68666 0 16500 -200.68668 -200.68668 -0.21316901 -0.32888272 -0.33733235 0.02670803 -200.68668 0 16600 -200.68668 -200.68668 0.0012483603 0.09884463 0.1387686 -0.23386815 -200.68668 0 16700 -200.68668 -200.68668 0.00693419 -0.032870345 0.027167017 0.026505899 -200.68668 0 16800 -200.68668 -200.68668 -0.043607041 -0.0017436994 -0.070514918 -0.058562506 -200.68668 0 16900 -200.68668 -200.68668 0.018324717 0.028098351 0.014702305 0.012173496 -200.68668 0 17000 -200.68668 -200.68668 -0.013003496 -0.029205028 0.009321508 -0.019126968 -200.68668 0 17100 -200.68668 -200.68668 -0.007021055 -0.0063751193 -0.0023821577 -0.012305888 -200.68668 0 17200 -200.68668 -200.68668 -0.011272518 -0.0048873071 -0.0082747551 -0.020655491 -200.68668 0 17300 -200.68668 -200.68668 -0.010653769 -0.0093351179 0.0071697632 -0.029795951 -200.68668 0 17400 -200.68668 -200.68668 -0.0067820171 0.0020877178 -0.0031895155 -0.019244254 -200.68668 0 17500 -200.68668 -200.68668 -0.0039248704 -0.006703535 -0.0063787818 0.0013077056 -200.68668 0 17600 -200.68668 -200.68668 -0.0079232493 -0.015536184 -0.013018525 0.0047849609 -200.68668 0 17700 -200.68668 -200.68668 0.008035006 -0.00034527096 0.008672583 0.015777706 -200.68668 0 17800 -200.68668 -200.68668 0.0017186618 0.0019986983 -0.001068795 0.0042260821 -200.68668 0 17900 -200.68668 -200.68668 -0.002541151 -0.0085010531 -0.0048460112 0.0057236114 -200.68668 0 18000 -200.68668 -200.68668 0.0031077488 -0.004152871 0.0028918759 0.010584242 -200.68668 0 18100 -200.68668 -200.68668 -0.009368147 -0.01368593 -0.0029991621 -0.011419349 -200.68668 0 18200 -200.68668 -200.68668 0.0015918502 0.0016465379 0.001644058 0.0014849548 -200.68668 0 18300 -200.68668 -200.68668 0.012216491 0.017949717 0.012536023 0.006163733 -200.68668 0 18400 -200.68668 -200.68668 0.013033326 0.019854931 0.017874296 0.0013707516 -200.68668 0 18500 -200.68668 -200.68668 0.016987435 0.016715062 0.0050810347 0.029166208 -200.68668 0 18600 -200.68668 -200.68668 0.0043188353 0.0069853623 0.0072671169 -0.0012959734 -200.68668 0 18700 -200.68668 -200.68668 -0.052050182 -0.099339884 -0.00080621911 -0.056004444 -200.68668 0 18749 -200.68668 -200.68668 -0.0013938875 -0.00072602775 -0.0040202849 0.00056465024 -200.68668 0 Loop time of 96.8247 on 1 procs for 2377 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.686384039 -200.68668227 -200.68668227 Force two-norm initial, final = 0.331814 1.82827e-05 Force max component initial, final = 0.236948 1.6282e-05 Final line search alpha, max atom move = 1 1.6282e-05 Iterations, force evaluations = 2377 4754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.29 | 91.29 | 91.29 | 0.0 | 94.28 Neigh | 0.45107 | 0.45107 | 0.45107 | 0.0 | 0.47 Comm | 1.3559 | 1.3559 | 1.3559 | 0.0 | 1.40 Output | 0.001436 | 0.001436 | 0.001436 | 0.0 | 0.00 Modify | 0.04638 | 0.04638 | 0.04638 | 0.0 | 0.05 Other | | 3.68 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73994 ave 73994 max 73994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73994 Ave neighs/atom = 637.879 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 : 18749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18749 -200.70779 -200.70779 -7.1418087 64.926604 -49.809646 -36.542384 -200.70779 0 18800 -200.70807 -200.70807 -0.63993356 -3.4386993 0.19248308 1.3264155 -200.70807 0 18900 -200.70809 -200.70809 1.0546099 0.40435406 2.1877317 0.57174408 -200.70809 0 19000 -200.70809 -200.70809 0.54369878 0.23719622 0.52920248 0.86469765 -200.70809 0 19100 -200.7081 -200.7081 -0.11240324 -0.11967901 -0.14606367 -0.071467056 -200.7081 0 19200 -200.7081 -200.7081 0.020177312 0.018141061 0.025639482 0.016751392 -200.7081 0 19300 -200.7081 -200.7081 0.018303026 0.016230125 0.019687498 0.018991455 -200.7081 0 19400 -200.7081 -200.7081 -0.011292352 -0.011533182 -0.017812831 -0.0045310441 -200.7081 0 19500 -200.7081 -200.7081 -0.00094757568 -0.0014311675 0.0001440945 -0.001555654 -200.7081 0 19570 -200.7081 -200.7081 -0.0015046338 -0.00013090274 -0.0011121056 -0.0032708931 -200.7081 0 Loop time of 34.5688 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 = -200.707790717 -200.708097972 -200.708097972 Force two-norm initial, final = 0.364091 1.47833e-05 Force max component initial, final = 0.262885 1.32451e-05 Final line search alpha, max atom move = 1 1.32451e-05 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.513 | 31.513 | 31.513 | 0.0 | 91.16 Neigh | 1.1866 | 1.1866 | 1.1866 | 0.0 | 3.43 Comm | 0.59169 | 0.59169 | 0.59169 | 0.0 | 1.71 Output | 0.00044489 | 0.00044489 | 0.00044489 | 0.0 | 0.00 Modify | 0.0020013 | 0.0020013 | 0.0020013 | 0.0 | 0.01 Other | | 1.275 | | | 3.69 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: 74162 ave 74162 max 74162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74162 Ave neighs/atom = 639.328 Neighbor list builds = 100 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 : 19570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19570 -200.72494 -200.72494 -5.4751374 68.192805 -55.600424 -29.017793 -200.72494 0 19600 -200.72517 -200.72517 0.46167369 0.25630722 0.87358233 0.25513153 -200.72517 0 19700 -200.72518 -200.72518 0.76924939 0.62703333 0.7781207 0.90259412 -200.72518 0 19800 -200.72518 -200.72518 -0.096415189 -0.16057282 0.024601197 -0.15327394 -200.72518 0 19900 -200.72518 -200.72518 0.035667142 0.086992217 -0.064802943 0.08481215 -200.72518 0 20000 -200.72518 -200.72518 0.0051013204 -0.0048219026 0.012685129 0.0074407349 -200.72518 0 20100 -200.72518 -200.72518 -0.035530069 -0.035706613 -0.075753645 0.0048700509 -200.72518 0 20200 -200.72518 -200.72518 0.0064041943 -0.0092935836 0.017592782 0.010913384 -200.72518 0 20287 -200.72518 -200.72518 1.6132109e-05 0.00013286904 0.00011474755 -0.00019922026 -200.72518 0 Loop time of 29.3321 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 = -200.72494135 -200.725181176 -200.725181176 Force two-norm initial, final = 0.375873 2.75258e-06 Force max component initial, final = 0.276098 8.06661e-07 Final line search alpha, max atom move = 1 8.06661e-07 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.582 | 27.582 | 27.582 | 0.0 | 94.03 Neigh | 0.33638 | 0.33638 | 0.33638 | 0.0 | 1.15 Comm | 0.37126 | 0.37126 | 0.37126 | 0.0 | 1.27 Output | 0.00040245 | 0.00040245 | 0.00040245 | 0.0 | 0.00 Modify | 0.0017123 | 0.0017123 | 0.0017123 | 0.0 | 0.01 Other | | 1.041 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74306 ave 74306 max 74306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74306 Ave neighs/atom = 640.569 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 : 20287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20287 -200.73402 -200.73402 -3.1898747 65.756859 -59.838595 -15.487889 -200.73402 0 20300 -200.73416 -200.73416 4.6104119 6.527393 -1.6009985 8.9048412 -200.73416 0 20400 -200.73417 -200.73417 -0.018464075 -0.30529132 0.080586664 0.16931243 -200.73417 0 20500 -200.73417 -200.73417 -0.00096350545 0.010603037 0.063684875 -0.077178429 -200.73417 0 20600 -200.73417 -200.73417 0.022716753 -0.006730222 0.034907532 0.039972949 -200.73417 0 20700 -200.73417 -200.73417 0.01934882 0.031728508 0.027416544 -0.0010985919 -200.73417 0 20800 -200.73417 -200.73417 -0.0067802203 -0.0036694262 -0.0038478995 -0.012823335 -200.73417 0 20900 -200.73417 -200.73417 0.010013695 0.010254968 0.012721375 0.0070647416 -200.73417 0 21000 -200.73417 -200.73417 -0.00086229528 0.0014772135 -0.0022604486 -0.0018036508 -200.73417 0 21100 -200.73417 -200.73417 7.5647043e-06 6.4929126e-05 -2.6854719e-05 -1.5380294e-05 -200.73417 0 21200 -200.73417 -200.73417 -2.3794542e-08 5.5787526e-09 1.5141258e-10 -7.7113792e-08 -200.73417 0 21300 -200.73417 -200.73417 1.8810237e-09 -5.3876815e-09 4.7750233e-09 6.2557293e-09 -200.73417 0 21400 -200.73417 -200.73417 1.8122752e-09 4.0213202e-09 3.3227257e-10 1.0832329e-09 -200.73417 0 21500 -200.73417 -200.73417 -2.7505802e-09 -1.638063e-09 -4.2052992e-09 -2.4083785e-09 -200.73417 0 21547 -200.73417 -200.73417 -1.3424699e-10 1.4532147e-10 3.4187676e-10 -8.8993919e-10 -200.73417 0 Loop time of 50.9131 on 1 procs for 1260 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.73402164 -200.734166693 -200.734166693 Force two-norm initial, final = 0.36561 4.00822e-12 Force max component initial, final = 0.266223 3.60315e-12 Final line search alpha, max atom move = 1 3.60315e-12 Iterations, force evaluations = 1260 2519 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.596 | 47.596 | 47.596 | 0.0 | 93.48 Neigh | 0.17021 | 0.17021 | 0.17021 | 0.0 | 0.33 Comm | 0.98086 | 0.98086 | 0.98086 | 0.0 | 1.93 Output | 0.00078583 | 0.00078583 | 0.00078583 | 0.0 | 0.00 Modify | 0.023297 | 0.023297 | 0.023297 | 0.0 | 0.05 Other | | 2.142 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74450 ave 74450 max 74450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74450 Ave neighs/atom = 641.81 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 : 21547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21547 -200.7314 -200.7314 1.0223527 59.592413 -61.508746 4.9833915 -200.7314 0 21600 -200.73151 -200.73151 -0.33644078 -0.14080988 -0.69226298 -0.17624948 -200.73151 0 21700 -200.73151 -200.73151 -0.080443985 -0.11284571 -0.13432005 0.0058337993 -200.73151 0 21800 -200.73151 -200.73151 0.032450901 0.040286984 -0.10319506 0.16026078 -200.73151 0 21900 -200.73151 -200.73151 0.077644779 0.60601406 -0.35360538 -0.019474339 -200.73151 0 22000 -200.73151 -200.73151 0.0020322003 0.0062109002 0.0039698827 -0.0040841819 -200.73151 0 22100 -200.73151 -200.73151 0.026531153 0.0065508788 0.008306201 0.064736379 -200.73151 0 22200 -200.73151 -200.73151 -0.0054275306 -0.0026207143 -0.0087275489 -0.0049343287 -200.73151 0 22300 -200.73151 -200.73151 0.0022162431 0.0023407028 0.0018469845 0.002461042 -200.73151 0 22400 -200.73151 -200.73151 8.0615383e-07 -2.6313996e-06 -2.6664592e-06 7.7163203e-06 -200.73151 0 22500 -200.73151 -200.73151 -2.9994354e-09 -2.4538884e-09 -4.5333694e-09 -2.0110484e-09 -200.73151 0 22527 -200.73151 -200.73151 7.8321882e-10 7.3545107e-10 6.3164759e-10 9.8255779e-10 -200.73151 0 Loop time of 39.6645 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 = -200.731404807 -200.73150936 -200.73150936 Force two-norm initial, final = 0.347373 7.4307e-12 Force max component initial, final = 0.249019 3.97785e-12 Final line search alpha, max atom move = 1 3.97785e-12 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.553 | 37.553 | 37.553 | 0.0 | 94.68 Neigh | 0.093087 | 0.093087 | 0.093087 | 0.0 | 0.23 Comm | 0.53866 | 0.53866 | 0.53866 | 0.0 | 1.36 Output | 0.0006249 | 0.0006249 | 0.0006249 | 0.0 | 0.00 Modify | 0.022709 | 0.022709 | 0.022709 | 0.0 | 0.06 Other | | 1.457 | | | 3.67 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: 74722 ave 74722 max 74722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74722 Ave neighs/atom = 644.155 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 : 22527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22527 -200.71423 -200.71423 5.6886941 48.405756 -61.126531 29.786858 -200.71423 0 22600 -200.71445 -200.71445 1.9048102 3.0993809 3.4712341 -0.85618446 -200.71445 0 22700 -200.71446 -200.71446 0.23850882 1.0334366 -0.41716922 0.099259096 -200.71446 0 22800 -200.71446 -200.71446 -0.0014497179 0.090678726 -0.097577712 0.0025498324 -200.71446 0 22900 -200.71446 -200.71446 -0.23326769 -0.33727152 -0.034841566 -0.32769 -200.71446 0 23000 -200.71446 -200.71446 0.06781262 0.095352097 0.035336793 0.07274897 -200.71446 0 23100 -200.71446 -200.71446 0.00032015591 -0.0083394087 -0.0016722494 0.010972126 -200.71446 0 23200 -200.71446 -200.71446 -0.0022650859 -0.00046382489 0.0037812492 -0.010112682 -200.71446 0 23300 -200.71446 -200.71446 0.00090473603 0.00070744416 0.0014956931 0.00051107085 -200.71446 0 23400 -200.71446 -200.71446 8.8363121e-06 1.8459668e-05 2.3401321e-05 -1.5352053e-05 -200.71446 0 23500 -200.71446 -200.71446 1.2648219e-08 -8.287357e-08 9.2274313e-08 2.8543912e-08 -200.71446 0 23600 -200.71446 -200.71446 -2.5609883e-09 -3.1017079e-08 2.2095265e-08 1.2388496e-09 -200.71446 0 23700 -200.71446 -200.71446 2.6175367e-09 6.7119983e-09 5.1209775e-09 -3.9803657e-09 -200.71446 0 23800 -200.71446 -200.71446 -1.5213759e-10 8.2450063e-11 1.7991985e-11 -5.5685481e-10 -200.71446 0 23825 -200.71446 -200.71446 -1.8076876e-10 2.2727669e-10 -4.017046e-10 -3.6787836e-10 -200.71446 0 Loop time of 53.0278 on 1 procs for 1298 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.714229147 -200.714461067 -200.714461067 Force two-norm initial, final = 0.33887 2.50126e-12 Force max component initial, final = 0.247474 1.627e-12 Final line search alpha, max atom move = 1 1.627e-12 Iterations, force evaluations = 1298 2596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.375 | 49.375 | 49.375 | 0.0 | 93.11 Neigh | 0.57386 | 0.57386 | 0.57386 | 0.0 | 1.08 Comm | 0.67213 | 0.67213 | 0.67213 | 0.0 | 1.27 Output | 0.0007329 | 0.0007329 | 0.0007329 | 0.0 | 0.00 Modify | 0.00298 | 0.00298 | 0.00298 | 0.0 | 0.01 Other | | 2.403 | | | 4.53 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: 74830 ave 74830 max 74830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74830 Ave neighs/atom = 645.086 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 : 23825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23825 -200.681 -200.681 11.088733 32.956294 -58.228165 58.538069 -200.681 0 23900 -200.68161 -200.68161 -1.9433624 -2.8338494 -0.89042835 -2.1058094 -200.68161 0 24000 -200.68161 -200.68161 -0.30710697 -0.20157392 -0.33942529 -0.3803217 -200.68161 0 24100 -200.68161 -200.68161 -0.17625767 0.10240545 -0.20099554 -0.43018292 -200.68161 0 24200 -200.68162 -200.68162 -0.2134738 -0.18100023 -0.19522892 -0.26419225 -200.68162 0 24300 -200.68162 -200.68162 0.14231417 0.085251315 0.24298496 0.098706249 -200.68162 0 24400 -200.68162 -200.68162 0.037564928 0.011412816 -0.002760418 0.10404239 -200.68162 0 24500 -200.68162 -200.68162 0.041033597 0.12015389 0.051963364 -0.049016461 -200.68162 0 24600 -200.68162 -200.68162 0.0016703294 0.0014083919 0.0012675822 0.0023350142 -200.68162 0 24618 -200.68162 -200.68162 0.00065967255 -9.8982153e-05 0.0014856895 0.00059231025 -200.68162 0 Loop time of 32.6019 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 = -200.681004295 -200.681617638 -200.681617638 Force two-norm initial, final = 0.363135 8.13756e-06 Force max component initial, final = 0.237005 6.01772e-06 Final line search alpha, max atom move = 1 6.01772e-06 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.961 | 29.961 | 29.961 | 0.0 | 91.90 Neigh | 0.51603 | 0.51603 | 0.51603 | 0.0 | 1.58 Comm | 0.4503 | 0.4503 | 0.4503 | 0.0 | 1.38 Output | 0.00046158 | 0.00046158 | 0.00046158 | 0.0 | 0.00 Modify | 0.0018561 | 0.0018561 | 0.0018561 | 0.0 | 0.01 Other | | 1.672 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74866 ave 74866 max 74866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74866 Ave neighs/atom = 645.397 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 : 24618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24618 -200.63205 -200.63205 16.259172 15.078203 -53.57881 87.278123 -200.63205 0 24700 -200.63327 -200.63327 1.963914 3.2949845 2.6750473 -0.078289804 -200.63327 0 24800 -200.63329 -200.63329 0.01399491 -0.053362591 -0.032284584 0.12763191 -200.63329 0 24900 -200.63329 -200.63329 -0.045096941 -0.051516501 -0.11917984 0.035405521 -200.63329 0 25000 -200.63329 -200.63329 0.00028707064 -0.003555224 0.001778202 0.0026382339 -200.63329 0 25100 -200.63329 -200.63329 0.00011534142 0.00043446462 0.00036804395 -0.00045648431 -200.63329 0 25109 -200.63329 -200.63329 -0.0031870417 -0.0015953909 -0.0026079828 -0.0053577513 -200.63329 0 Loop time of 20.9014 on 1 procs for 491 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.632051591 -200.633291149 -200.633291149 Force two-norm initial, final = 0.425141 2.5779e-05 Force max component initial, final = 0.353398 2.16896e-05 Final line search alpha, max atom move = 1 2.16896e-05 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.869 | 18.869 | 18.869 | 0.0 | 90.28 Neigh | 0.89694 | 0.89694 | 0.89694 | 0.0 | 4.29 Comm | 0.30469 | 0.30469 | 0.30469 | 0.0 | 1.46 Output | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.00 Modify | 0.0012124 | 0.0012124 | 0.0012124 | 0.0 | 0.01 Other | | 0.8293 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74882 ave 74882 max 74882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74882 Ave neighs/atom = 645.534 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 : 25109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25109 -200.56944 -200.56944 20.774963 -3.1628604 -47.894977 113.38273 -200.56944 0 25200 -200.57137 -200.57137 4.732756 5.8067227 4.3684903 4.023055 -200.57137 0 25300 -200.57144 -200.57144 0.047712024 -0.025650053 0.042955404 0.12583072 -200.57144 0 25400 -200.57144 -200.57144 0.045453729 0.043734966 0.032516139 0.060110081 -200.57144 0 25500 -200.57144 -200.57144 0.0014695972 -0.0029127343 0.005592424 0.0017291019 -200.57144 0 25600 -200.57144 -200.57144 3.6610356e-05 9.062305e-05 -5.9350949e-06 2.5143113e-05 -200.57144 0 25700 -200.57144 -200.57144 2.2020737e-09 -2.9548017e-08 -4.3038903e-09 4.0458128e-08 -200.57144 0 25800 -200.57144 -200.57144 1.0128483e-08 6.707163e-09 2.6144666e-08 -2.4663797e-09 -200.57144 0 Loop time of 29.4078 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 = -200.569441578 -200.571436562 -200.571436562 Force two-norm initial, final = 0.507006 1.11218e-10 Force max component initial, final = 0.459162 1.05918e-10 Final line search alpha, max atom move = 1 1.05918e-10 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.493 | 26.493 | 26.493 | 0.0 | 90.09 Neigh | 1.4792 | 1.4792 | 1.4792 | 0.0 | 5.03 Comm | 0.42527 | 0.42527 | 0.42527 | 0.0 | 1.45 Output | 0.0003407 | 0.0003407 | 0.0003407 | 0.0 | 0.00 Modify | 0.0016725 | 0.0016725 | 0.0016725 | 0.0 | 0.01 Other | | 1.008 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74858 ave 74858 max 74858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74858 Ave neighs/atom = 645.328 Neighbor list builds = 118 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 : 25800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25800 -200.49656 -200.49656 24.612085 -20.061501 -41.279041 135.1768 -200.49656 0 25900 -200.49922 -200.49922 -5.41711 -13.010947 -3.9674463 0.72706287 -200.49922 0 26000 -200.49926 -200.49926 -0.38239704 -0.79635245 0.066737244 -0.4175759 -200.49926 0 26100 -200.49926 -200.49926 0.029437882 -0.21649766 0.23614557 0.068665731 -200.49926 0 26200 -200.49926 -200.49926 -0.047140863 -0.3342478 -0.16032007 0.35314529 -200.49926 0 26300 -200.49926 -200.49926 0.0035576926 0.0073509736 -0.0074272738 0.010749378 -200.49926 0 26400 -200.49926 -200.49926 0.0012512002 -0.0027871024 0.0061002762 0.00044042682 -200.49926 0 26500 -200.49926 -200.49926 -0.0010885824 -0.0048107815 0.0016863353 -0.00014130093 -200.49926 0 26600 -200.49926 -200.49926 -0.00092025636 -0.0012705777 -0.00074737399 -0.00074281739 -200.49926 0 26700 -200.49926 -200.49926 2.9531612e-05 5.5593075e-05 4.087547e-05 -7.87371e-06 -200.49926 0 26800 -200.49926 -200.49926 -6.3989599e-08 -9.1611183e-08 -5.3797942e-08 -4.6559673e-08 -200.49926 0 26900 -200.49926 -200.49926 -5.5259822e-08 -2.081404e-07 1.0522282e-07 -6.2861892e-08 -200.49926 0 26928 -200.49926 -200.49926 -1.3734553e-08 -1.4061925e-08 -8.6696004e-09 -1.8472132e-08 -200.49926 0 Loop time of 47.0841 on 1 procs for 1128 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.496555259 -200.499264406 -200.499264406 Force two-norm initial, final = 0.588268 1.46154e-10 Force max component initial, final = 0.54752 7.47986e-11 Final line search alpha, max atom move = 1 7.47986e-11 Iterations, force evaluations = 1128 2256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.213 | 43.213 | 43.213 | 0.0 | 91.78 Neigh | 1.4699 | 1.4699 | 1.4699 | 0.0 | 3.12 Comm | 0.79 | 0.79 | 0.79 | 0.0 | 1.68 Output | 0.00060058 | 0.00060058 | 0.00060058 | 0.0 | 0.00 Modify | 0.0026615 | 0.0026615 | 0.0026615 | 0.0 | 0.01 Other | | 1.608 | | | 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: 74858 ave 74858 max 74858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74858 Ave neighs/atom = 645.328 Neighbor list builds = 120 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26928 -200.41745 -200.41745 27.280418 -34.158792 -34.194392 150.19444 -200.41745 0 27000 -200.42058 -200.42058 0.66832493 0.88065735 0.5706583 0.55365913 -200.42058 0 27100 -200.42066 -200.42066 -0.29046858 -0.73964795 0.04630407 -0.17806185 -200.42066 0 27200 -200.42066 -200.42066 -0.0057408993 0.0087834841 -0.046908817 0.020902635 -200.42066 0 27300 -200.42066 -200.42066 0.057702468 0.068482177 0.098257273 0.0063679545 -200.42066 0 27400 -200.42066 -200.42066 -0.016604115 -0.016805238 -0.014186508 -0.018820599 -200.42066 0 27500 -200.42066 -200.42066 5.467808e-05 -0.00078056797 6.1807667e-05 0.00088279454 -200.42066 0 27600 -200.42066 -200.42066 4.9670637e-06 9.1197776e-06 7.0487204e-07 5.0765415e-06 -200.42066 0 27668 -200.42066 -200.42066 7.9372102e-08 8.2510672e-08 7.1314148e-08 8.4291487e-08 -200.42066 0 Loop time of 30.9891 on 1 procs for 740 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.417445934 -200.420660072 -200.420660072 Force two-norm initial, final = 0.650193 2.38692e-09 Force max component initial, final = 0.608483 6.47131e-10 Final line search alpha, max atom move = 0.5 3.23565e-10 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.944 | 27.944 | 27.944 | 0.0 | 90.18 Neigh | 1.0192 | 1.0192 | 1.0192 | 0.0 | 3.29 Comm | 0.52759 | 0.52759 | 0.52759 | 0.0 | 1.70 Output | 0.00039029 | 0.00039029 | 0.00039029 | 0.0 | 0.00 Modify | 0.0017817 | 0.0017817 | 0.0017817 | 0.0 | 0.01 Other | | 1.496 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9353 ave 9353 max 9353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74850 ave 74850 max 74850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74850 Ave neighs/atom = 645.259 Neighbor list builds = 84 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27668 -200.33617 -200.33617 28.34821 -44.456873 -28.305197 157.8067 -200.33617 0 27700 -200.33931 -200.33931 5.3400226 -0.66255576 7.6462715 9.036352 -200.33931 0 27800 -200.33958 -200.33958 0.89966296 2.3550513 1.1227562 -0.77881871 -200.33958 0 27900 -200.33959 -200.33959 0.15381409 0.21124063 0.27683971 -0.026638049 -200.33959 0 28000 -200.33959 -200.33959 0.25455989 0.19738895 0.28136134 0.28492938 -200.33959 0 28100 -200.33959 -200.33959 0.062623161 0.016514055 0.056485983 0.11486945 -200.33959 0 28200 -200.33959 -200.33959 0.092184249 0.090435065 0.082419104 0.10369858 -200.33959 0 28300 -200.33959 -200.33959 -0.0078024271 0.013883566 -0.0036830136 -0.033607834 -200.33959 0 28400 -200.33959 -200.33959 0.012014558 0.0032279178 0.021705047 0.011110709 -200.33959 0 28439 -200.33959 -200.33959 -0.0022804697 -0.0047528222 0.0036367599 -0.0057253468 -200.33959 0 Loop time of 32.6344 on 1 procs for 771 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.336169412 -200.339592993 -200.339592993 Force two-norm initial, final = 0.685442 3.38377e-05 Force max component initial, final = 0.639487 2.31948e-05 Final line search alpha, max atom move = 1 2.31948e-05 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.46 | 29.46 | 29.46 | 0.0 | 90.27 Neigh | 1.4345 | 1.4345 | 1.4345 | 0.0 | 4.40 Comm | 0.55128 | 0.55128 | 0.55128 | 0.0 | 1.69 Output | 0.0004859 | 0.0004859 | 0.0004859 | 0.0 | 0.00 Modify | 0.0018528 | 0.0018528 | 0.0018528 | 0.0 | 0.01 Other | | 1.186 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75010 ave 75010 max 75010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75010 Ave neighs/atom = 646.638 Neighbor list builds = 115 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 : 28439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28439 -200.25642 -200.25642 28.371937 -50.775234 -22.42761 158.31866 -200.25642 0 28500 -200.25964 -200.25964 -1.1812233 -0.40824115 -2.0350162 -1.1004124 -200.25964 0 28600 -200.25972 -200.25972 -2.3854899 -3.7794779 -0.086583549 -3.2904082 -200.25972 0 28700 -200.25973 -200.25973 -0.23642742 -0.81666998 1.2008069 -1.0934191 -200.25973 0 28800 -200.25974 -200.25974 -0.71042228 -0.21616206 -1.4359204 -0.47918441 -200.25974 0 28900 -200.25974 -200.25974 0.11453819 0.20227204 0.14808902 -0.0067464851 -200.25974 0 29000 -200.25975 -200.25975 -0.048218532 0.052575825 -0.026407075 -0.17082434 -200.25975 0 29100 -200.25975 -200.25975 -0.22802865 -0.2015824 -0.2546137 -0.22788985 -200.25975 0 29200 -200.25975 -200.25975 0.013623068 0.067840045 0.030997681 -0.057968522 -200.25975 0 29300 -200.25975 -200.25975 -0.0054525469 -0.00089837232 0.0013696862 -0.016828954 -200.25975 0 29400 -200.25975 -200.25975 0.0013225532 0.00096355537 0.0046809599 -0.0016768556 -200.25975 0 29500 -200.25975 -200.25975 -7.7447817e-06 2.0309515e-05 -3.4840863e-05 -8.7029974e-06 -200.25975 0 29600 -200.25975 -200.25975 -0.00060240348 -0.00015167985 -0.00093964137 -0.00071588922 -200.25975 0 29700 -200.25975 -200.25975 2.3068913e-05 6.1205087e-05 -9.6963827e-06 1.7698033e-05 -200.25975 0 29800 -200.25975 -200.25975 1.730678e-06 5.5395757e-07 2.743043e-06 1.8950333e-06 -200.25975 0 29900 -200.25975 -200.25975 -1.5107561e-09 5.6142627e-08 6.2974671e-08 -1.2364957e-07 -200.25975 0 29916 -200.25975 -200.25975 1.03269e-10 -1.9957835e-09 1.7162063e-10 2.1339699e-09 -200.25975 0 Loop time of 62.0469 on 1 procs for 1477 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.256424275 -200.259745673 -200.259745673 Force two-norm initial, final = 0.690973 1.02836e-10 Force max component initial, final = 0.64174 1.8921e-11 Final line search alpha, max atom move = 1 1.8921e-11 Iterations, force evaluations = 1477 2953 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.432 | 56.432 | 56.432 | 0.0 | 90.95 Neigh | 2.0783 | 2.0783 | 2.0783 | 0.0 | 3.35 Comm | 0.90394 | 0.90394 | 0.90394 | 0.0 | 1.46 Output | 0.021312 | 0.021312 | 0.021312 | 0.0 | 0.03 Modify | 0.023918 | 0.023918 | 0.023918 | 0.0 | 0.04 Other | | 2.587 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74946 ave 74946 max 74946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74946 Ave neighs/atom = 646.086 Neighbor list builds = 184 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29916 -200.18124 -200.18124 26.969869 -53.042491 -17.941484 151.89358 -200.18124 0 30000 -200.18418 -200.18418 -0.67745958 -0.5951982 -0.20110999 -1.2360705 -200.18418 0 30100 -200.18421 -200.18421 0.0038155386 0.084810795 0.01646688 -0.089831059 -200.18421 0 30200 -200.18421 -200.18421 -0.085176386 -0.2900846 0.084986919 -0.050431473 -200.18421 0 30300 -200.18421 -200.18421 -0.00050570902 -0.013850117 0.0044177598 0.0079152303 -200.18421 0 30363 -200.18421 -200.18421 -0.0069840885 -0.0074007014 -0.008636835 -0.0049147291 -200.18421 0 Loop time of 18.9978 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 = -200.181239275 -200.184214246 -200.184214246 Force two-norm initial, final = 0.666594 5.25137e-05 Force max component initial, final = 0.615871 3.50274e-05 Final line search alpha, max atom move = 1 3.50274e-05 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.34 | 17.34 | 17.34 | 0.0 | 91.27 Neigh | 0.7852 | 0.7852 | 0.7852 | 0.0 | 4.13 Comm | 0.29093 | 0.29093 | 0.29093 | 0.0 | 1.53 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.00 Modify | 0.0010583 | 0.0010583 | 0.0010583 | 0.0 | 0.01 Other | | 0.5807 | | | 3.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74818 ave 74818 max 74818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74818 Ave neighs/atom = 644.983 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 : 30363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30363 -200.11306 -200.11306 24.527722 -51.665952 -13.854508 139.10363 -200.11306 0 30400 -200.11528 -200.11528 6.7623915 8.3844973 -0.0050812089 11.907758 -200.11528 0 30500 -200.11548 -200.11548 -2.7730719 -5.6871978 -0.46420573 -2.1678121 -200.11548 0 30600 -200.11551 -200.11551 -0.13436813 -0.018444584 0.14055154 -0.52521135 -200.11551 0 30700 -200.11551 -200.11551 -0.23081754 -0.1024682 0.043804653 -0.63378907 -200.11551 0 30800 -200.11551 -200.11551 0.13081129 0.060278895 -0.060652699 0.39280767 -200.11551 0 30900 -200.11552 -200.11552 0.17262856 0.22492563 0.18763197 0.10532807 -200.11552 0 31000 -200.11552 -200.11552 0.089987415 0.0005145727 0.022206104 0.24724157 -200.11552 0 31100 -200.11552 -200.11552 -9.9549477e-05 -0.012820893 -0.005276662 0.017798907 -200.11552 0 31200 -200.11552 -200.11552 0.0034654662 0.0056451038 0.0031294525 0.0016218422 -200.11552 0 31300 -200.11552 -200.11552 2.9625186e-06 1.2011523e-05 4.0702541e-05 -4.3826508e-05 -200.11552 0 31400 -200.11552 -200.11552 -1.5765358e-07 -7.4312545e-07 -1.5740828e-06 1.8442475e-06 -200.11552 0 31420 -200.11552 -200.11552 -3.1613544e-09 -7.4618127e-08 1.7260634e-07 -1.0747228e-07 -200.11552 0 Loop time of 44.4663 on 1 procs for 1057 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.113064289 -200.115515284 -200.115515284 Force two-norm initial, final = 0.613652 7.94451e-09 Force max component initial, final = 0.564173 1.82358e-09 Final line search alpha, max atom move = 0.5 9.11789e-10 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.691 | 40.691 | 40.691 | 0.0 | 91.51 Neigh | 1.6004 | 1.6004 | 1.6004 | 0.0 | 3.60 Comm | 0.60614 | 0.60614 | 0.60614 | 0.0 | 1.36 Output | 0.041446 | 0.041446 | 0.041446 | 0.0 | 0.09 Modify | 0.002526 | 0.002526 | 0.002526 | 0.0 | 0.01 Other | | 1.524 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74746 ave 74746 max 74746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74746 Ave neighs/atom = 644.362 Neighbor list builds = 142 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31420 -200.0537 -200.0537 21.247602 -47.747067 -10.579764 122.06964 -200.0537 0 31500 -200.05554 -200.05554 7.0974973 12.86108 8.4949999 -0.06358772 -200.05554 0 31600 -200.05556 -200.05556 -0.36836861 -0.82567403 -0.3020232 0.022591386 -200.05556 0 31700 -200.05556 -200.05556 0.10080564 0.16592722 0.080595021 0.05589469 -200.05556 0 31800 -200.05556 -200.05556 -0.0065031927 -0.0025560781 0.0179666 -0.0349201 -200.05556 0 31900 -200.05556 -200.05556 0.015136896 0.0088196145 0.030526156 0.0060649189 -200.05556 0 32000 -200.05556 -200.05556 0.0017965334 0.0026846453 0.0018940027 0.00081095209 -200.05556 0 32100 -200.05556 -200.05556 0.0022188829 0.0035942411 -0.00078200674 0.0038444143 -200.05556 0 32200 -200.05556 -200.05556 0.00062451317 0.00043467802 0.00041092953 0.001027932 -200.05556 0 32300 -200.05556 -200.05556 -1.5385603e-06 6.7509841e-05 -7.1889034e-05 -2.3648797e-07 -200.05556 0 32400 -200.05556 -200.05556 -1.1197802e-05 -9.8702364e-06 -9.8563655e-06 -1.3866805e-05 -200.05556 0 32500 -200.05556 -200.05556 -6.5140339e-07 2.7790126e-06 2.3951345e-06 -7.1283573e-06 -200.05556 0 32600 -200.05556 -200.05556 -4.1048023e-08 -9.4315095e-08 -8.1760859e-08 5.2931884e-08 -200.05556 0 32675 -200.05556 -200.05556 -4.9048627e-09 -1.630715e-08 -1.489324e-08 1.6485803e-08 -200.05556 0 Loop time of 51.3326 on 1 procs for 1255 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.053701379 -200.055562827 -200.055562827 Force two-norm initial, final = 0.541427 1.40819e-10 Force max component initial, final = 0.495217 6.68704e-11 Final line search alpha, max atom move = 1 6.68704e-11 Iterations, force evaluations = 1255 2509 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.58 | 47.58 | 47.58 | 0.0 | 92.69 Neigh | 0.69752 | 0.69752 | 0.69752 | 0.0 | 1.36 Comm | 0.91063 | 0.91063 | 0.91063 | 0.0 | 1.77 Output | 0.021085 | 0.021085 | 0.021085 | 0.0 | 0.04 Modify | 0.0029562 | 0.0029562 | 0.0029562 | 0.0 | 0.01 Other | | 2.121 | | | 4.13 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: 74754 ave 74754 max 74754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74754 Ave neighs/atom = 644.431 Neighbor list builds = 64 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32675 -200.0045 -200.0045 17.703308 -41.180456 -7.7869705 102.07735 -200.0045 0 32700 -200.00566 -200.00566 -0.99343901 -1.0001932 -0.79657561 -1.1835482 -200.00566 0 32800 -200.00578 -200.00578 -0.15719965 -0.12489975 -0.081783378 -0.26491582 -200.00578 0 32900 -200.00579 -200.00579 0.078648067 0.095098703 0.11936514 0.021480359 -200.00579 0 33000 -200.00579 -200.00579 -0.012318072 -0.018828073 2.8678186e-05 -0.018154822 -200.00579 0 33100 -200.00579 -200.00579 -0.00061885055 -0.00063993833 -0.001114349 -0.00010226435 -200.00579 0 33200 -200.00579 -200.00579 -0.00063572726 -0.00075796145 -0.00070496772 -0.00044425262 -200.00579 0 33210 -200.00579 -200.00579 -0.00024640696 -0.00046211267 -0.00015850701 -0.0001186012 -200.00579 0 Loop time of 22.4531 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 = -200.004502323 -200.005787515 -200.005787515 Force two-norm initial, final = 0.454275 3.00347e-06 Force max component initial, final = 0.414206 1.87584e-06 Final line search alpha, max atom move = 1 1.87584e-06 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.226 | 20.226 | 20.226 | 0.0 | 90.08 Neigh | 0.75844 | 0.75844 | 0.75844 | 0.0 | 3.38 Comm | 0.33579 | 0.33579 | 0.33579 | 0.0 | 1.50 Output | 0.020715 | 0.020715 | 0.020715 | 0.0 | 0.09 Modify | 0.0012629 | 0.0012629 | 0.0012629 | 0.0 | 0.01 Other | | 1.111 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74658 ave 74658 max 74658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74658 Ave neighs/atom = 643.603 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 : 33210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33210 -199.96644 -199.96644 13.87311 -32.290971 -5.3059367 79.216237 -199.96644 0 33300 -199.9672 -199.9672 0.2051041 1.9799726 1.4417047 -2.8063649 -199.9672 0 33400 -199.96722 -199.96722 0.511944 0.87365269 0.38060544 0.28157388 -199.96722 0 33500 -199.96722 -199.96722 0.16722604 0.41394756 0.087874038 -0.00014347525 -199.96722 0 33600 -199.96722 -199.96722 0.021699559 -0.068907372 -0.014717399 0.14872345 -199.96722 0 33700 -199.96722 -199.96722 -0.027596949 -0.039705358 -0.072828832 0.029743341 -199.96722 0 33800 -199.96722 -199.96722 0.016993297 0.010898145 0.0039600791 0.036121667 -199.96722 0 33900 -199.96722 -199.96722 -0.0066468249 -0.016909034 -0.013423405 0.010391964 -199.96722 0 34000 -199.96722 -199.96722 0.00021446524 0.0046622476 0.0035430953 -0.0075619471 -199.96722 0 34100 -199.96722 -199.96722 0.0012590615 0.0031174822 0.0037948921 -0.0031351897 -199.96722 0 34200 -199.96722 -199.96722 -0.0076414289 -0.012660281 -0.0088306128 -0.001433393 -199.96722 0 34295 -199.96722 -199.96722 0.0004038056 0.0012685597 0.0025996883 -0.0026568311 -199.96722 0 Loop time of 44.4847 on 1 procs for 1085 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -199.966444119 -199.96721635 -199.96721635 Force two-norm initial, final = 0.352885 1.97599e-05 Force max component initial, final = 0.321505 1.07821e-05 Final line search alpha, max atom move = 1 1.07821e-05 Iterations, force evaluations = 1085 2170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.359 | 41.359 | 41.359 | 0.0 | 92.97 Neigh | 0.65289 | 0.65289 | 0.65289 | 0.0 | 1.47 Comm | 0.75361 | 0.75361 | 0.75361 | 0.0 | 1.69 Output | 0.00059509 | 0.00059509 | 0.00059509 | 0.0 | 0.00 Modify | 0.022887 | 0.022887 | 0.022887 | 0.0 | 0.05 Other | | 1.696 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74618 ave 74618 max 74618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74618 Ave neighs/atom = 643.259 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 : 34295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34295 -199.94018 -199.94018 9.7751832 -22.689243 -3.1688372 55.18363 -199.94018 0 34300 -199.94042 -199.94042 -10.807509 3.4862497 -15.435677 -20.473099 -199.94042 0 34400 -199.94055 -199.94055 0.67876497 0.73274364 0.60558006 0.69797121 -199.94055 0 34500 -199.94055 -199.94055 -0.10769435 -0.24487956 -0.20017377 0.12197026 -199.94055 0 34600 -199.94055 -199.94055 0.1040767 0.080950996 0.068420935 0.16285817 -199.94055 0 34700 -199.94055 -199.94055 0.0044515632 -0.013422455 0.0016065322 0.025170612 -199.94055 0 34800 -199.94055 -199.94055 0.024646635 0.04370772 0.063471313 -0.033239127 -199.94055 0 34900 -199.94055 -199.94055 -0.0014295897 0.0069381746 0.0041376436 -0.015364587 -199.94055 0 35000 -199.94055 -199.94055 -2.8871671e-07 -7.3635932e-06 4.8925722e-06 1.6048709e-06 -199.94055 0 35006 -199.94055 -199.94055 3.1879281e-07 4.5639217e-05 -4.0903244e-05 -3.7795937e-06 -199.94055 0 Loop time of 29.3431 on 1 procs for 711 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -199.9401786 -199.940551291 -199.940551291 Force two-norm initial, final = 0.245992 9.51985e-07 Force max component initial, final = 0.224002 1.98201e-07 Final line search alpha, max atom move = 0.5 9.91005e-08 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.094 | 27.094 | 27.094 | 0.0 | 92.34 Neigh | 0.76478 | 0.76478 | 0.76478 | 0.0 | 2.61 Comm | 0.46449 | 0.46449 | 0.46449 | 0.0 | 1.58 Output | 0.00046301 | 0.00046301 | 0.00046301 | 0.0 | 0.00 Modify | 0.018081 | 0.018081 | 0.018081 | 0.0 | 0.06 Other | | 1.001 | | | 3.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74610 ave 74610 max 74610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74610 Ave neighs/atom = 643.19 Neighbor list builds = 58 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35006 -199.92611 -199.92611 5.3458163 -12.285757 -1.4284189 29.751625 -199.92611 0 35100 -199.92622 -199.92622 -0.035034323 -0.0095468045 -0.091888227 -0.0036679385 -199.92622 0 35200 -199.92623 -199.92623 -0.1451581 -0.090758083 -0.29075196 -0.053964247 -199.92623 0 35300 -199.92623 -199.92623 -0.0094550292 -0.077802613 -0.08345514 0.13289266 -199.92623 0 35400 -199.92623 -199.92623 -0.001791183 0.011267851 0.0022447993 -0.0188862 -199.92623 0 35500 -199.92623 -199.92623 -0.00044963966 0.00082191252 0.00014254248 -0.002313374 -199.92623 0 35600 -199.92623 -199.92623 0.0036673486 0.0046041642 0.00026662205 0.0061312594 -199.92623 0 35700 -199.92623 -199.92623 -0.0044958832 -0.0053802791 -0.0028991927 -0.0052081778 -199.92623 0 35800 -199.92623 -199.92623 0.00029383978 -0.00020006143 -0.00034281028 0.001424391 -199.92623 0 35813 -199.92623 -199.92623 -3.8431572e-05 -0.00072213697 -0.00061708604 0.0012239283 -199.92623 0 Loop time of 32.6826 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 = -199.926113672 -199.926225579 -199.926225579 Force two-norm initial, final = 0.132719 7.01075e-06 Force max component initial, final = 0.120781 4.96858e-06 Final line search alpha, max atom move = 1 4.96858e-06 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.574 | 30.574 | 30.574 | 0.0 | 93.55 Neigh | 0.26324 | 0.26324 | 0.26324 | 0.0 | 0.81 Comm | 0.4611 | 0.4611 | 0.4611 | 0.0 | 1.41 Output | 0.00048614 | 0.00048614 | 0.00048614 | 0.0 | 0.00 Modify | 0.0018754 | 0.0018754 | 0.0018754 | 0.0 | 0.01 Other | | 1.382 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74586 ave 74586 max 74586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74586 Ave neighs/atom = 642.983 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 : 35813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35813 -199.92445 -199.92445 0.38823391 -1.8707728 -0.24894344 3.284418 -199.92445 0 35900 -199.92446 -199.92446 -0.040074348 0.015512656 0.18358294 -0.31931864 -199.92446 0 36000 -199.92446 -199.92446 0.060847616 0.26234616 0.043916713 -0.12372002 -199.92446 0 36100 -199.92446 -199.92446 -0.036327166 0.082581817 -0.047767355 -0.14379596 -199.92446 0 36200 -199.92446 -199.92446 0.016029584 0.0072731056 0.020529988 0.020285658 -199.92446 0 36300 -199.92446 -199.92446 -0.0021825773 -0.012220332 -0.0030032643 0.0086758645 -199.92446 0 36400 -199.92446 -199.92446 0.010185951 -0.0023517796 0.0050273209 0.027882313 -199.92446 0 36500 -199.92446 -199.92446 0.0084411105 0.010732539 0.0088627974 0.0057279951 -199.92446 0 36600 -199.92446 -199.92446 -0.0009142869 -0.00048299391 -0.00141683 -0.00084303677 -199.92446 0 36700 -199.92446 -199.92446 -3.1511117e-05 0.00020258015 -3.6293573e-05 -0.00026081993 -199.92446 0 36800 -199.92446 -199.92446 8.0524249e-07 9.4126477e-06 2.8017819e-06 -9.7987021e-06 -199.92446 0 36801 -199.92446 -199.92446 -3.4285574e-05 -3.4799905e-05 -2.8834174e-05 -3.9222645e-05 -199.92446 0 Loop time of 39.7905 on 1 procs for 988 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -199.924450054 -199.924458137 -199.924458137 Force two-norm initial, final = 0.016512 2.43687e-07 Force max component initial, final = 0.0133344 1.59239e-07 Final line search alpha, max atom move = 1 1.59239e-07 Iterations, force evaluations = 988 1975 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.679 | 37.679 | 37.679 | 0.0 | 94.69 Neigh | 0.048627 | 0.048627 | 0.048627 | 0.0 | 0.12 Comm | 0.45389 | 0.45389 | 0.45389 | 0.0 | 1.14 Output | 0.020972 | 0.020972 | 0.020972 | 0.0 | 0.05 Modify | 0.022762 | 0.022762 | 0.022762 | 0.0 | 0.06 Other | | 1.566 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74574 ave 74574 max 74574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74574 Ave neighs/atom = 642.879 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36801 -199.9352 -199.9352 -3.6640564 9.405426 1.4457479 -21.843343 -199.9352 0 36900 -199.93527 -199.93527 0.44106592 0.63316824 0.81142641 -0.12139689 -199.93527 0 37000 -199.93527 -199.93527 -0.025751517 0.10431418 -0.0041422475 -0.17742649 -199.93527 0 37100 -199.93527 -199.93527 0.096362011 0.07883623 0.029059019 0.18119078 -199.93527 0 37200 -199.93527 -199.93527 0.010977515 -0.047147319 0.074152933 0.0059269306 -199.93527 0 37300 -199.93527 -199.93527 -0.010471794 -0.031038269 -0.0046631953 0.0042860835 -199.93527 0 37400 -199.93527 -199.93527 -2.8934895e-05 -0.00035727548 0.00012165694 0.00014881385 -199.93527 0 37500 -199.93527 -199.93527 1.0981169e-06 1.2464488e-06 9.4176747e-07 1.1061344e-06 -199.93527 0 37522 -199.93527 -199.93527 -1.5228983e-09 1.2805602e-09 -4.8337837e-09 -1.0154713e-09 -199.93527 0 Loop time of 29.2393 on 1 procs for 721 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -199.935204411 -199.935269476 -199.935269476 Force two-norm initial, final = 0.0982182 1.8676e-10 Force max component initial, final = 0.0886822 4.38292e-11 Final line search alpha, max atom move = 0.5 2.19146e-11 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.204 | 27.204 | 27.204 | 0.0 | 93.04 Neigh | 0.36541 | 0.36541 | 0.36541 | 0.0 | 1.25 Comm | 0.47279 | 0.47279 | 0.47279 | 0.0 | 1.62 Output | 0.00038505 | 0.00038505 | 0.00038505 | 0.0 | 0.00 Modify | 0.022156 | 0.022156 | 0.022156 | 0.0 | 0.08 Other | | 1.175 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74606 ave 74606 max 74606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74606 Ave neighs/atom = 643.155 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 : 37522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37522 -199.95823 -199.95823 -8.027174 19.360402 3.1329289 -46.574853 -199.95823 0 37600 -199.95849 -199.95849 -0.96146987 -3.6072648 -1.9643516 2.6872068 -199.95849 0 37700 -199.95851 -199.95851 -1.2612779 -1.6569596 -2.3640565 0.23718241 -199.95851 0 37800 -199.95851 -199.95851 0.1999192 0.034255523 0.26141782 0.30408425 -199.95851 0 37900 -199.95851 -199.95851 -0.022381589 -0.12018651 -0.082976439 0.13601819 -199.95851 0 38000 -199.95851 -199.95851 -0.051912281 -0.13560527 0.017855195 -0.037986766 -199.95851 0 38100 -199.95851 -199.95851 -0.035499601 -0.035924393 -0.046355988 -0.024218421 -199.95851 0 38200 -199.95851 -199.95851 0.028164774 0.039632446 0.032524781 0.012337095 -199.95851 0 38300 -199.95851 -199.95851 -0.0088241452 -0.0026454592 -0.0049338789 -0.018893097 -199.95851 0 38400 -199.95851 -199.95851 -0.0033213306 0.0035852286 -0.00082778905 -0.012721431 -199.95851 0 38402 -199.95851 -199.95851 0.0045235857 -0.0072676586 0.0021275697 0.018710846 -199.95851 0 Loop time of 36.6682 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 = -199.958232579 -199.958510086 -199.958510086 Force two-norm initial, final = 0.20812 8.22608e-05 Force max component initial, final = 0.189082 7.59648e-05 Final line search alpha, max atom move = 1 7.59648e-05 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.443 | 33.443 | 33.443 | 0.0 | 91.20 Neigh | 1.1789 | 1.1789 | 1.1789 | 0.0 | 3.21 Comm | 0.61053 | 0.61053 | 0.61053 | 0.0 | 1.67 Output | 0.00052166 | 0.00052166 | 0.00052166 | 0.0 | 0.00 Modify | 0.063327 | 0.063327 | 0.063327 | 0.0 | 0.17 Other | | 1.372 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74642 ave 74642 max 74642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74642 Ave neighs/atom = 643.466 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 : 38402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38402 -199.99317 -199.99317 -12.377948 28.624098 4.6357013 -70.393644 -199.99317 0 38500 -199.9938 -199.9938 -0.25838854 -0.54670029 -0.26151431 0.033048989 -199.9938 0 38600 -199.9938 -199.9938 0.020710259 0.0079634762 0.019642717 0.034524583 -199.9938 0 38700 -199.9938 -199.9938 -0.0061927454 -0.038072943 -0.011480627 0.030975334 -199.9938 0 38800 -199.9938 -199.9938 -0.0058602963 0.0027430612 -0.0067306566 -0.013593294 -199.9938 0 38900 -199.9938 -199.9938 0.02127258 0.011399732 0.034164997 0.01825301 -199.9938 0 39000 -199.9938 -199.9938 -0.0054097492 -0.01041843 -0.0025191647 -0.0032916531 -199.9938 0 39100 -199.9938 -199.9938 -5.4551361e-05 -0.00011344428 3.8303848e-06 -5.404019e-05 -199.9938 0 39114 -199.9938 -199.9938 8.8123116e-07 3.0900641e-06 2.1063024e-06 -2.552673e-06 -199.9938 0 Loop time of 29.2794 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 = -199.993170178 -199.993801725 -199.993801725 Force two-norm initial, final = 0.313457 8.95236e-08 Force max component initial, final = 0.285753 1.94583e-08 Final line search alpha, max atom move = 1 1.94583e-08 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.78 | 26.78 | 26.78 | 0.0 | 91.47 Neigh | 0.67997 | 0.67997 | 0.67997 | 0.0 | 2.32 Comm | 0.55824 | 0.55824 | 0.55824 | 0.0 | 1.91 Output | 0.00043178 | 0.00043178 | 0.00043178 | 0.0 | 0.00 Modify | 0.0016911 | 0.0016911 | 0.0016911 | 0.0 | 0.01 Other | | 1.259 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74650 ave 74650 max 74650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74650 Ave neighs/atom = 643.534 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 : 39114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39114 -200.03944 -200.03944 -16.034872 37.072493 6.7511848 -91.928293 -200.03944 0 39200 -200.04053 -200.04053 4.8772404 5.5155896 3.3522132 5.7639183 -200.04053 0 39300 -200.04053 -200.04053 -0.0097773124 0.1338812 0.15569934 -0.31891247 -200.04053 0 39400 -200.04054 -200.04054 -0.21192749 -0.47202009 0.176936 -0.34069839 -200.04054 0 39500 -200.04054 -200.04054 -0.031883318 -0.05504192 -0.0043364894 -0.036271543 -200.04054 0 39600 -200.04054 -200.04054 -0.043692527 -0.03001949 -0.044742526 -0.056315564 -200.04054 0 39609 -200.04054 -200.04054 0.0037980923 -0.0012871191 0.00048098477 0.012200411 -200.04054 0 Loop time of 20.7623 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 = -200.039441725 -200.040536827 -200.040536827 Force two-norm initial, final = 0.409049 5.52737e-05 Force max component initial, final = 0.373118 4.95241e-05 Final line search alpha, max atom move = 1 4.95241e-05 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.925 | 18.925 | 18.925 | 0.0 | 91.15 Neigh | 0.79933 | 0.79933 | 0.79933 | 0.0 | 3.85 Comm | 0.40589 | 0.40589 | 0.40589 | 0.0 | 1.95 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.00 Modify | 0.001194 | 0.001194 | 0.001194 | 0.0 | 0.01 Other | | 0.6308 | | | 3.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74754 ave 74754 max 74754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74754 Ave neighs/atom = 644.431 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 : 39609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39609 -200.09614 -200.09614 -19.325373 43.690327 9.3912446 -111.05769 -200.09614 0 39700 -200.09771 -200.09771 -1.2004176 0.62443093 -5.7779603 1.5522766 -200.09771 0 39800 -200.09777 -200.09777 0.84947002 0.28245738 0.64316253 1.6227901 -200.09777 0 39900 -200.09777 -200.09777 0.14254546 0.023725982 0.28913258 0.11477783 -200.09777 0 40000 -200.09777 -200.09777 0.27822979 0.10705784 0.3102055 0.41742604 -200.09777 0 40100 -200.09777 -200.09777 0.041979135 0.017287682 0.074910646 0.033739076 -200.09777 0 40200 -200.09777 -200.09777 -0.012203979 0.001740787 -0.0051527366 -0.033199987 -200.09777 0 40300 -200.09777 -200.09777 0.0072546416 -0.00491241 0.02790429 -0.0012279554 -200.09777 0 40400 -200.09777 -200.09777 0.0027811252 -0.0039952115 0.017673709 -0.0053351216 -200.09777 0 40500 -200.09777 -200.09777 -2.4018315e-05 0.0051163994 0.0067482087 -0.011936663 -200.09777 0 40516 -200.09777 -200.09777 0.0064647068 0.0036373794 0.0099485536 0.0058081873 -200.09777 0 Loop time of 38.3067 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 = -200.096144573 -200.097774021 -200.097774021 Force two-norm initial, final = 0.492883 4.9804e-05 Force max component initial, final = 0.450675 4.0365e-05 Final line search alpha, max atom move = 1 4.0365e-05 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.484 | 34.484 | 34.484 | 0.0 | 90.02 Neigh | 1.7495 | 1.7495 | 1.7495 | 0.0 | 4.57 Comm | 0.45276 | 0.45276 | 0.45276 | 0.0 | 1.18 Output | 0.00053024 | 0.00053024 | 0.00053024 | 0.0 | 0.00 Modify | 0.022641 | 0.022641 | 0.022641 | 0.0 | 0.06 Other | | 1.597 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74762 ave 74762 max 74762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74762 Ave neighs/atom = 644.5 Neighbor list builds = 156 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 : 40516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40516 -200.16202 -200.16202 -22.329833 47.991052 12.259257 -127.23981 -200.16202 0 40600 -200.16409 -200.16409 1.3364295 -0.34101271 2.133351 2.2169501 -200.16409 0 40700 -200.1642 -200.1642 -1.2713973 -1.7829626 -1.1121651 -0.91906424 -200.1642 0 40800 -200.1642 -200.1642 0.19993525 -0.14003956 0.27695611 0.46288921 -200.1642 0 40900 -200.1642 -200.1642 0.035622115 0.022712556 0.0035875769 0.080566213 -200.1642 0 41000 -200.1642 -200.1642 0.00080145468 0.0089426491 0.0099210423 -0.016459327 -200.1642 0 41100 -200.1642 -200.1642 0.00052815031 0.00057599505 0.0022829592 -0.0012745033 -200.1642 0 41200 -200.1642 -200.1642 3.689777e-05 8.7488255e-05 5.7673263e-05 -3.4468207e-05 -200.1642 0 41300 -200.1642 -200.1642 -5.2660683e-06 1.2149664e-05 -4.5124459e-07 -2.7496624e-05 -200.1642 0 41400 -200.1642 -200.1642 -1.5040253e-05 -1.6069617e-05 -1.2857268e-05 -1.6193874e-05 -200.1642 0 41500 -200.1642 -200.1642 7.9198702e-08 2.3787376e-08 -3.3496927e-08 2.4730566e-07 -200.1642 0 41600 -200.1642 -200.1642 6.8637088e-08 3.1146776e-08 2.2056306e-09 1.7255886e-07 -200.1642 0 41630 -200.1642 -200.1642 2.3025152e-07 1.3511659e-07 3.8602744e-07 1.6961052e-07 -200.1642 0 Loop time of 46.2672 on 1 procs for 1114 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.162017956 -200.164204194 -200.164204194 Force two-norm initial, final = 0.562194 1.80205e-09 Force max component initial, final = 0.516228 1.56586e-09 Final line search alpha, max atom move = 1 1.56586e-09 Iterations, force evaluations = 1114 2227 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.008 | 42.008 | 42.008 | 0.0 | 90.79 Neigh | 1.6712 | 1.6712 | 1.6712 | 0.0 | 3.61 Comm | 0.89232 | 0.89232 | 0.89232 | 0.0 | 1.93 Output | 0.00060821 | 0.00060821 | 0.00060821 | 0.0 | 0.00 Modify | 0.0026233 | 0.0026233 | 0.0026233 | 0.0 | 0.01 Other | | 1.692 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74874 ave 74874 max 74874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74874 Ave neighs/atom = 645.466 Neighbor list builds = 139 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 : 41630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41630 -200.23536 -200.23536 -24.866058 49.402042 15.676875 -139.67709 -200.23536 0 41700 -200.238 -200.238 -2.4751434 -5.5655701 -0.19065268 -1.6692073 -200.238 0 41800 -200.23805 -200.23805 0.005944862 0.13845659 0.59322521 -0.71384722 -200.23805 0 41900 -200.23805 -200.23805 0.064132511 0.047797403 0.41137229 -0.26677216 -200.23805 0 42000 -200.23805 -200.23805 0.14441247 0.15505713 0.15126643 0.12691385 -200.23805 0 42100 -200.23805 -200.23805 0.19047266 0.030428132 0.30604884 0.234941 -200.23805 0 42200 -200.23805 -200.23805 -0.10405078 -0.22168503 -0.062348115 -0.028119184 -200.23805 0 42300 -200.23805 -200.23805 -0.035735425 0.011706666 -0.18269595 0.063783012 -200.23805 0 42400 -200.23805 -200.23805 0.0039207572 0.036768872 -0.047561341 0.022554741 -200.23805 0 42500 -200.23805 -200.23805 0.023539784 0.032362405 0.034924149 0.0033327963 -200.23805 0 42600 -200.23805 -200.23805 0.00037303091 0.00029954663 -0.0027879658 0.0036075119 -200.23805 0 42700 -200.23805 -200.23805 -0.00046925267 -0.0041758391 0.0081599075 -0.0053918264 -200.23805 0 42800 -200.23805 -200.23805 1.0642631e-05 1.2363296e-05 1.2518742e-05 7.0458537e-06 -200.23805 0 42900 -200.23805 -200.23805 9.6383601e-08 1.6600807e-07 1.6476279e-08 1.0666645e-07 -200.23805 0 43000 -200.23805 -200.23805 -2.2513909e-09 -1.2851955e-09 -3.4696751e-09 -1.9993022e-09 -200.23805 0 43005 -200.23805 -200.23805 5.3618692e-09 -3.3257924e-09 1.5750819e-08 3.660581e-09 -200.23805 0 Loop time of 56.4505 on 1 procs for 1375 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.235355196 -200.238053227 -200.238053227 Force two-norm initial, final = 0.613467 6.96859e-11 Force max component initial, final = 0.566544 6.38724e-11 Final line search alpha, max atom move = 1 6.38724e-11 Iterations, force evaluations = 1375 2750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.11 | 52.11 | 52.11 | 0.0 | 92.31 Neigh | 0.93693 | 0.93693 | 0.93693 | 0.0 | 1.66 Comm | 1.1148 | 1.1148 | 1.1148 | 0.0 | 1.97 Output | 0.00078869 | 0.00078869 | 0.00078869 | 0.0 | 0.00 Modify | 0.043981 | 0.043981 | 0.043981 | 0.0 | 0.08 Other | | 2.244 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74930 ave 74930 max 74930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74930 Ave neighs/atom = 645.948 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 : 43005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43005 -200.31392 -200.31392 -25.997326 48.5111 19.886054 -146.38913 -200.31392 0 43100 -200.31696 -200.31696 -0.21060925 -1.265499 0.73680018 -0.10312896 -200.31696 0 43200 -200.31698 -200.31698 -0.098151573 -0.040138471 -0.10281314 -0.15150311 -200.31698 0 43300 -200.31698 -200.31698 -0.018596965 -0.031563496 0.0043547395 -0.02858214 -200.31698 0 43400 -200.31698 -200.31698 0.0046898791 0.00058749324 0.0065325651 0.006949579 -200.31698 0 43500 -200.31698 -200.31698 -0.004753253 0.011614022 0.0007213303 -0.026595111 -200.31698 0 43600 -200.31698 -200.31698 -6.8882565e-05 -0.00059368304 -0.00058621241 0.00097324776 -200.31698 0 43606 -200.31698 -200.31698 -0.00075898445 -0.0025984519 0.00019959257 0.00012190601 -200.31698 0 Loop time of 25.2357 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 = -200.313915475 -200.316983472 -200.316983472 Force two-norm initial, final = 0.640412 1.20046e-05 Force max component initial, final = 0.593604 1.05308e-05 Final line search alpha, max atom move = 1 1.05308e-05 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.951 | 22.951 | 22.951 | 0.0 | 90.95 Neigh | 0.94554 | 0.94554 | 0.94554 | 0.0 | 3.75 Comm | 0.45965 | 0.45965 | 0.45965 | 0.0 | 1.82 Output | 0.00034809 | 0.00034809 | 0.00034809 | 0.0 | 0.00 Modify | 0.017752 | 0.017752 | 0.017752 | 0.0 | 0.07 Other | | 0.8614 | | | 3.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74970 ave 74970 max 74970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74970 Ave neighs/atom = 646.293 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 : 43606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43606 -200.39483 -200.39483 -26.648698 43.508867 25.076471 -148.53143 -200.39483 0 43700 -200.39792 -200.39792 1.4194557 1.5299977 -4.2344082 6.9627778 -200.39792 0 43800 -200.39805 -200.39805 -2.0134886 -2.5487826 -2.4123104 -1.0793727 -200.39805 0 43900 -200.39807 -200.39807 -0.57930057 0.089728626 -0.35221462 -1.4754157 -200.39807 0 44000 -200.39807 -200.39807 -0.28913463 -0.3312674 -0.42193602 -0.11420047 -200.39807 0 44100 -200.39807 -200.39807 0.032922652 0.038238759 0.0085699811 0.051959215 -200.39807 0 44200 -200.39807 -200.39807 0.01318116 0.020771786 0.015479231 0.0032924632 -200.39807 0 44300 -200.39807 -200.39807 0.011506809 0.0026818785 0.0043309725 0.027507575 -200.39807 0 44400 -200.39807 -200.39807 0.00016587509 0.00044183835 0.0021366129 -0.0020808259 -200.39807 0 44500 -200.39807 -200.39807 8.1326003e-06 4.7227837e-05 0.0003100499 -0.00033287993 -200.39807 0 44536 -200.39807 -200.39807 1.2645583e-05 3.5954562e-07 8.9514065e-05 -5.1936862e-05 -200.39807 0 Loop time of 39.9698 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 = -200.394831701 -200.398073423 -200.398073423 Force two-norm initial, final = 0.645806 4.24906e-07 Force max component initial, final = 0.60212 3.62771e-07 Final line search alpha, max atom move = 1 3.62771e-07 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.291 | 35.291 | 35.291 | 0.0 | 88.29 Neigh | 2.3022 | 2.3022 | 2.3022 | 0.0 | 5.76 Comm | 0.74344 | 0.74344 | 0.74344 | 0.0 | 1.86 Output | 0.00051165 | 0.00051165 | 0.00051165 | 0.0 | 0.00 Modify | 0.042876 | 0.042876 | 0.042876 | 0.0 | 0.11 Other | | 1.59 | | | 3.98 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: 74842 ave 74842 max 74842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74842 Ave neighs/atom = 645.19 Neighbor list builds = 208 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44536 -200.47465 -200.47465 -25.696015 35.145048 30.957831 -143.19092 -200.47465 0 44600 -200.4777 -200.4777 0.98076799 -8.1360486 5.9416523 5.1367003 -200.4777 0 44700 -200.47778 -200.47778 -1.2812781 -2.2419337 0.087017163 -1.6889179 -200.47778 0 44800 -200.47778 -200.47778 -0.068808081 -0.068753173 -0.046013685 -0.091657386 -200.47778 0 44900 -200.47778 -200.47778 0.032855655 0.033583052 0.043059224 0.02192469 -200.47778 0 45000 -200.47778 -200.47778 0.05830374 0.091838218 0.12479685 -0.041723847 -200.47778 0 45100 -200.47778 -200.47778 -0.0086300145 -0.0094996638 -0.0046007795 -0.0117896 -200.47778 0 45200 -200.47778 -200.47778 -0.014886611 -0.024866857 -0.023330572 0.0035375973 -200.47778 0 45300 -200.47778 -200.47778 -0.00024120909 -0.0015497528 -0.0011239058 0.0019500313 -200.47778 0 45400 -200.47778 -200.47778 -3.2663286e-07 8.7342491e-08 -6.2743644e-07 -4.3980464e-07 -200.47778 0 45500 -200.47778 -200.47778 -3.1409258e-08 -9.9622965e-08 -4.2398926e-08 4.7794115e-08 -200.47778 0 45600 -200.47778 -200.47778 -9.0889626e-08 -7.4678333e-08 -8.9930663e-08 -1.0805988e-07 -200.47778 0 45700 -200.47778 -200.47778 -1.2102863e-09 -1.064736e-09 -3.2772387e-09 7.1111574e-10 -200.47778 0 45733 -200.47778 -200.47778 5.3692043e-10 -8.6346539e-10 2.1389702e-09 3.352565e-10 -200.47778 0 Loop time of 49.4296 on 1 procs for 1197 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.474651387 -200.477782549 -200.477782549 Force two-norm initial, final = 0.620717 1.27693e-11 Force max component initial, final = 0.580306 8.66582e-12 Final line search alpha, max atom move = 1 8.66582e-12 Iterations, force evaluations = 1197 2394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.532 | 45.532 | 45.532 | 0.0 | 92.12 Neigh | 1.0635 | 1.0635 | 1.0635 | 0.0 | 2.15 Comm | 0.80823 | 0.80823 | 0.80823 | 0.0 | 1.64 Output | 0.021073 | 0.021073 | 0.021073 | 0.0 | 0.04 Modify | 0.0027416 | 0.0027416 | 0.0027416 | 0.0 | 0.01 Other | | 2.002 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74834 ave 74834 max 74834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74834 Ave neighs/atom = 645.121 Neighbor list builds = 104 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45733 -200.54947 -200.54947 -24.029914 22.884114 36.7808 -131.75466 -200.54947 0 45800 -200.55202 -200.55202 -1.2436691 -6.3428676 1.082818 1.5290422 -200.55202 0 45900 -200.55217 -200.55217 -0.99737916 -3.2614184 -0.93890932 1.2081902 -200.55217 0 46000 -200.55219 -200.55219 -0.5019988 -0.70181058 -2.4784779 1.6742921 -200.55219 0 46100 -200.5522 -200.5522 0.60592762 0.95721755 0.19547969 0.66508563 -200.5522 0 46200 -200.5522 -200.5522 0.020836658 -0.088367345 -0.0018035358 0.15268085 -200.5522 0 46300 -200.5522 -200.5522 0.16409069 0.10985478 0.17314496 0.20927232 -200.5522 0 46400 -200.5522 -200.5522 0.025034309 0.016875429 0.068407752 -0.010180255 -200.5522 0 46500 -200.5522 -200.5522 0.015356222 0.019132056 0.015809611 0.011126999 -200.5522 0 46600 -200.5522 -200.5522 -0.01546838 -0.013325118 -0.02040049 -0.012679532 -200.5522 0 46700 -200.5522 -200.5522 0.00011218416 0.0026650413 0.0022429186 -0.0045714075 -200.5522 0 46800 -200.5522 -200.5522 -0.010087401 -0.0052110738 -0.010539362 -0.014511766 -200.5522 0 46900 -200.5522 -200.5522 -0.00066170045 -0.00028688923 -1.6433208e-05 -0.0016817789 -200.5522 0 47000 -200.5522 -200.5522 -0.00084345769 0.00028349655 -0.0011211972 -0.0016926724 -200.5522 0 47008 -200.5522 -200.5522 0.00025209937 0.00018977377 0.00010315859 0.00046336574 -200.5522 0 Loop time of 53.768 on 1 procs for 1275 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.549468091 -200.55220439 -200.55220439 Force two-norm initial, final = 0.571486 2.28873e-06 Force max component initial, final = 0.533818 1.87791e-06 Final line search alpha, max atom move = 1 1.87791e-06 Iterations, force evaluations = 1275 2550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.053 | 48.053 | 48.053 | 0.0 | 89.37 Neigh | 2.3829 | 2.3829 | 2.3829 | 0.0 | 4.43 Comm | 0.94782 | 0.94782 | 0.94782 | 0.0 | 1.76 Output | 0.00073457 | 0.00073457 | 0.00073457 | 0.0 | 0.00 Modify | 0.023374 | 0.023374 | 0.023374 | 0.0 | 0.04 Other | | 2.36 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74846 ave 74846 max 74846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74846 Ave neighs/atom = 645.224 Neighbor list builds = 214 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47008 -200.61524 -200.61524 -20.786434 7.9733459 43.363206 -113.69585 -200.61524 0 47100 -200.61719 -200.61719 6.1478834 7.5892098 3.2190673 7.6353732 -200.61719 0 47200 -200.61731 -200.61731 3.0276782 3.6149571 2.068507 3.3995703 -200.61731 0 47300 -200.61735 -200.61735 0.8475372 0.96824026 0.63150908 0.94286226 -200.61735 0 47400 -200.61736 -200.61736 0.19692141 0.21601797 0.21660412 0.15814213 -200.61736 0 47500 -200.61736 -200.61736 0.28338047 0.1730236 0.29557545 0.38154236 -200.61736 0 47600 -200.61736 -200.61736 0.058624514 -0.023804063 0.041455321 0.15822228 -200.61736 0 47700 -200.61736 -200.61736 0.063066637 0.14071081 0.020163814 0.02832529 -200.61736 0 47800 -200.61736 -200.61736 0.025864117 0.13620707 -0.070518326 0.011903607 -200.61736 0 47900 -200.61736 -200.61736 0.0050807776 0.014325521 0.0044114866 -0.0034946747 -200.61736 0 48000 -200.61736 -200.61736 0.0015793274 0.00073020496 0.0019444046 0.0020633725 -200.61736 0 48100 -200.61736 -200.61736 0.0018364817 -0.00031093449 0.0046043638 0.0012160157 -200.61736 0 48200 -200.61736 -200.61736 0.0008064085 0.0016258538 0.0011787623 -0.00038539058 -200.61736 0 48262 -200.61736 -200.61736 3.6993429e-05 -0.0002600027 -0.00046164423 0.00083262723 -200.61736 0 Loop time of 55.5252 on 1 procs for 1254 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.615244602 -200.617357571 -200.617357571 Force two-norm initial, final = 0.502273 4.02983e-06 Force max component initial, final = 0.460541 3.37357e-06 Final line search alpha, max atom move = 1 3.37357e-06 Iterations, force evaluations = 1254 2507 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.689 | 47.689 | 47.689 | 0.0 | 85.89 Neigh | 4.5221 | 4.5221 | 4.5221 | 0.0 | 8.14 Comm | 1.234 | 1.234 | 1.234 | 0.0 | 2.22 Output | 0.00069284 | 0.00069284 | 0.00069284 | 0.0 | 0.00 Modify | 0.0030112 | 0.0030112 | 0.0030112 | 0.0 | 0.01 Other | | 2.076 | | | 3.74 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: 74870 ave 74870 max 74870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74870 Ave neighs/atom = 645.431 Neighbor list builds = 408 Dangerous builds = 318 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48262 -200.66839 -200.66839 -16.771006 -9.4361601 49.587438 -90.464296 -200.66839 0 48300 -200.66965 -200.66965 2.0403901 -3.8714755 7.7581225 2.2345232 -200.66965 0 48400 -200.66978 -200.66978 -0.29110059 -0.35011486 -0.23002756 -0.29315934 -200.66978 0 48500 -200.66978 -200.66978 0.29106277 0.79978306 0.11364971 -0.040244468 -200.66978 0 48600 -200.66978 -200.66978 0.23620509 0.47728047 0.21465642 0.016678382 -200.66978 0 48700 -200.66978 -200.66978 -0.0014065091 -0.013328739 0.0023179295 0.0067912823 -200.66978 0 48800 -200.66978 -200.66978 0.01186246 0.029526173 0.016693547 -0.010632339 -200.66978 0 48900 -200.66978 -200.66978 -0.0020287691 -0.0030425961 -0.00060080019 -0.0024429111 -200.66978 0 49000 -200.66978 -200.66978 -4.4273085e-07 -4.0772513e-05 9.6460058e-05 -5.7015738e-05 -200.66978 0 49013 -200.66978 -200.66978 -6.4471353e-08 1.441109e-08 -7.6188412e-07 5.5405898e-07 -200.66978 0 Loop time of 31.5244 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 = linesearch alpha is zero Energy initial, next-to-last, final = -200.668388298 -200.669780497 -200.669780497 Force two-norm initial, final = 0.425914 2.74932e-08 Force max component initial, final = 0.366367 5.43772e-09 Final line search alpha, max atom move = 0.5 2.71886e-09 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.476 | 28.476 | 28.476 | 0.0 | 90.33 Neigh | 1.3091 | 1.3091 | 1.3091 | 0.0 | 4.15 Comm | 0.62587 | 0.62587 | 0.62587 | 0.0 | 1.99 Output | 0.00043273 | 0.00043273 | 0.00043273 | 0.0 | 0.00 Modify | 0.0017509 | 0.0017509 | 0.0017509 | 0.0 | 0.01 Other | | 1.111 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74966 ave 74966 max 74966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74966 Ave neighs/atom = 646.259 Neighbor list builds = 108 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 : 49013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49013 -200.70635 -200.70635 -11.239622 -26.100303 55.742735 -63.361298 -200.70635 0 49100 -200.70708 -200.70708 5.0115238 4.0147384 5.9120522 5.1077808 -200.70708 0 49200 -200.70709 -200.70709 0.23886888 0.17022183 0.24551092 0.30087389 -200.70709 0 49300 -200.70709 -200.70709 0.082580347 0.097851878 0.04295172 0.10693744 -200.70709 0 49400 -200.70709 -200.70709 -0.012224604 -0.01211335 -0.01441055 -0.010149911 -200.70709 0 49500 -200.70709 -200.70709 0.0042541644 0.0014435079 0.0057697313 0.0055492538 -200.70709 0 49600 -200.70709 -200.70709 -0.0011663439 -0.0012139186 -0.0015730597 -0.0007120535 -200.70709 0 49700 -200.70709 -200.70709 1.2607179e-05 5.2609408e-05 -1.6263178e-06 -1.3161554e-05 -200.70709 0 49772 -200.70709 -200.70709 -3.0515315e-07 3.4250607e-07 -7.8458191e-07 -4.7338362e-07 -200.70709 0 Loop time of 31.2207 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 = -200.706350733 -200.707091438 -200.707091438 Force two-norm initial, final = 0.361525 6.84111e-09 Force max component initial, final = 0.256565 3.17562e-09 Final line search alpha, max atom move = 1 3.17562e-09 Iterations, force evaluations = 759 1517 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.634 | 28.634 | 28.634 | 0.0 | 91.72 Neigh | 0.78536 | 0.78536 | 0.78536 | 0.0 | 2.52 Comm | 0.4777 | 0.4777 | 0.4777 | 0.0 | 1.53 Output | 0.00037813 | 0.00037813 | 0.00037813 | 0.0 | 0.00 Modify | 0.018145 | 0.018145 | 0.018145 | 0.0 | 0.06 Other | | 1.305 | | | 4.18 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: 74938 ave 74938 max 74938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74938 Ave neighs/atom = 646.017 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 : 49772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49772 -200.72822 -200.72822 -6.2675461 -42.340702 59.814856 -36.276792 -200.72822 0 49800 -200.7285 -200.7285 -0.88390844 -0.98866319 -0.91955894 -0.74350319 -200.7285 0 49900 -200.72851 -200.72851 0.915368 0.52207489 0.010009458 2.2140196 -200.72851 0 50000 -200.72851 -200.72851 -0.083240074 -0.45863984 0.12933943 0.079580188 -200.72851 0 50100 -200.72852 -200.72852 0.074411367 0.023285094 0.079533554 0.12041545 -200.72852 0 50200 -200.72852 -200.72852 0.046254575 0.057597555 0.10551782 -0.024351653 -200.72852 0 50300 -200.72852 -200.72852 0.0014870026 0.01823781 -0.011416636 -0.002360166 -200.72852 0 50400 -200.72852 -200.72852 -0.0004928652 -0.0018184372 0.00023012066 0.00010972089 -200.72852 0 50500 -200.72852 -200.72852 2.6500768e-07 -3.9270959e-06 -2.0707206e-05 2.5429325e-05 -200.72852 0 50527 -200.72852 -200.72852 2.2177077e-07 -8.4327231e-07 1.7874219e-07 1.3298424e-06 -200.72852 0 Loop time of 30.7739 on 1 procs for 755 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.72821733 -200.728519533 -200.728519533 Force two-norm initial, final = 0.332491 3.06211e-07 Force max component initial, final = 0.24218 7.92244e-08 Final line search alpha, max atom move = 0.5 3.96122e-08 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.821 | 28.821 | 28.821 | 0.0 | 93.65 Neigh | 0.38021 | 0.38021 | 0.38021 | 0.0 | 1.24 Comm | 0.36428 | 0.36428 | 0.36428 | 0.0 | 1.18 Output | 0.020883 | 0.020883 | 0.020883 | 0.0 | 0.07 Modify | 0.0017748 | 0.0017748 | 0.0017748 | 0.0 | 0.01 Other | | 1.186 | | | 3.85 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: 74890 ave 74890 max 74890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74890 Ave neighs/atom = 645.603 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 : 50527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50527 -200.73486 -200.73486 -1.5876617 -55.550995 61.448953 -10.660944 -200.73486 0 50600 -200.73498 -200.73498 0.20308741 0.5935003 0.40563822 -0.3898763 -200.73498 0 50700 -200.73498 -200.73498 -0.21476861 0.044259615 -0.40304215 -0.28552328 -200.73498 0 50800 -200.73498 -200.73498 -0.021032422 0.0067095923 -0.091402339 0.021595481 -200.73498 0 50900 -200.73498 -200.73498 1.8765429e-05 -0.0010938818 0.0011729882 -2.2810102e-05 -200.73498 0 51000 -200.73498 -200.73498 -0.00012860129 -0.00014303397 -0.00010758361 -0.00013518629 -200.73498 0 51100 -200.73498 -200.73498 1.1229269e-05 1.6953005e-05 -5.203283e-07 1.725513e-05 -200.73498 0 51200 -200.73498 -200.73498 -7.0008876e-06 3.5363649e-05 -3.17066e-05 -2.4659712e-05 -200.73498 0 51255 -200.73498 -200.73498 8.979289e-09 8.9587904e-09 3.0387092e-09 1.4940368e-08 -200.73498 0 Loop time of 29.3704 on 1 procs for 728 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.734862132 -200.734977333 -200.734977333 Force two-norm initial, final = 0.338304 3.64721e-09 Force max component initial, final = 0.248783 8.08305e-10 Final line search alpha, max atom move = 0.5 4.04153e-10 Iterations, force evaluations = 728 1455 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.561 | 27.561 | 27.561 | 0.0 | 93.84 Neigh | 0.083931 | 0.083931 | 0.083931 | 0.0 | 0.29 Comm | 0.36952 | 0.36952 | 0.36952 | 0.0 | 1.26 Output | 0.00038815 | 0.00038815 | 0.00038815 | 0.0 | 0.00 Modify | 0.001698 | 0.001698 | 0.001698 | 0.0 | 0.01 Other | | 1.354 | | | 4.61 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: 74834 ave 74834 max 74834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74834 Ave neighs/atom = 645.121 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 : 51255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51255 -200.73281 -200.73281 0.29849439 -0.75692021 -1.7344662 3.3868696 -200.73281 0 51300 -200.73281 -200.73281 0.15567648 0.040860299 0.32072832 0.10544083 -200.73281 0 51400 -200.73281 -200.73281 -0.0033895232 -0.065975156 0.041775712 0.014030874 -200.73281 0 51500 -200.73281 -200.73281 -0.0059170958 -0.0039184229 -0.014068981 0.00023611661 -200.73281 0 51600 -200.73281 -200.73281 0.022944646 0.024531625 0.030302289 0.014000023 -200.73281 0 51700 -200.73281 -200.73281 0.0031201868 -0.001485313 0.0036953544 0.007150519 -200.73281 0 51800 -200.73281 -200.73281 0.0024035269 0.0031320483 0.0026580236 0.0014205087 -200.73281 0 51900 -200.73281 -200.73281 -0.00066953677 -0.0012634709 -0.0017743121 0.0010291727 -200.73281 0 52000 -200.73281 -200.73281 -0.00072987229 -9.2415183e-05 -0.00063479931 -0.0014624024 -200.73281 0 52100 -200.73281 -200.73281 6.5601071e-06 0.00023094305 0.00024491769 -0.00045618042 -200.73281 0 52198 -200.73281 -200.73281 1.5604262e-09 -6.8272085e-08 2.5749402e-08 4.7203962e-08 -200.73281 0 Loop time of 37.7431 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 = linesearch alpha is zero Energy initial, next-to-last, final = -200.732806927 -200.73280917 -200.73280917 Force two-norm initial, final = 0.0159971 4.42093e-09 Force max component initial, final = 0.0137119 9.56126e-10 Final line search alpha, max atom move = 0.5 4.78063e-10 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.586 | 35.586 | 35.586 | 0.0 | 94.28 Neigh | 0.0038071 | 0.0038071 | 0.0038071 | 0.0 | 0.01 Comm | 0.65605 | 0.65605 | 0.65605 | 0.0 | 1.74 Output | 0.00047708 | 0.00047708 | 0.00047708 | 0.0 | 0.00 Modify | 0.02262 | 0.02262 | 0.02262 | 0.0 | 0.06 Other | | 1.474 | | | 3.91 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: 74826 ave 74826 max 74826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74826 Ave neighs/atom = 645.052 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 : 52198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52198 -200.72615 -200.72615 1.7042876 -65.645387 59.972149 10.7861 -200.72615 0 52200 -200.72626 -200.72626 0.90519914 3.8915127 -0.84342143 -0.33249388 -200.72626 0 52300 -200.72628 -200.72628 0.12777208 0.28930262 0.15802701 -0.06401339 -200.72628 0 52400 -200.72628 -200.72628 -0.15183366 -0.36218425 -0.04912496 -0.044191783 -200.72628 0 52500 -200.72628 -200.72628 0.011536511 0.061434627 -0.087692129 0.060867037 -200.72628 0 52600 -200.72628 -200.72628 -0.0038227146 -0.025903232 -0.016051997 0.030487085 -200.72628 0 52700 -200.72628 -200.72628 0.00017892441 0.0022356086 0.0021083684 -0.0038072038 -200.72628 0 52800 -200.72628 -200.72628 3.0977001e-05 -4.9958068e-05 2.35917e-05 0.00011929737 -200.72628 0 52900 -200.72628 -200.72628 -2.156549e-05 -6.3637025e-05 -4.6283609e-05 4.5224163e-05 -200.72628 0 53000 -200.72628 -200.72628 1.9081262e-07 2.0345574e-07 1.8993144e-07 1.7905066e-07 -200.72628 0 53100 -200.72628 -200.72628 4.39805e-08 1.499084e-08 1.6576392e-08 1.0037427e-07 -200.72628 0 53200 -200.72628 -200.72628 1.3806078e-08 1.1831869e-07 -1.8345485e-08 -5.8554966e-08 -200.72628 0 53206 -200.72628 -200.72628 -5.6396468e-08 -5.6792887e-08 -4.0388443e-08 -7.2008075e-08 -200.72628 0 Loop time of 40.5532 on 1 procs for 1008 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.726152935 -200.726279265 -200.726279265 Force two-norm initial, final = 0.362767 4.07586e-10 Force max component initial, final = 0.26577 2.9152e-10 Final line search alpha, max atom move = 1 2.9152e-10 Iterations, force evaluations = 1008 2015 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.02 | 38.02 | 38.02 | 0.0 | 93.75 Neigh | 0.12443 | 0.12443 | 0.12443 | 0.0 | 0.31 Comm | 0.81994 | 0.81994 | 0.81994 | 0.0 | 2.02 Output | 0.00062132 | 0.00062132 | 0.00062132 | 0.0 | 0.00 Modify | 0.0023017 | 0.0023017 | 0.0023017 | 0.0 | 0.01 Other | | 1.586 | | | 3.91 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: 74422 ave 74422 max 74422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74422 Ave neighs/atom = 641.569 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 : 53206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53206 -200.71044 -200.71044 4.6142402 -69.751276 56.90256 26.691437 -200.71044 0 53300 -200.71066 -200.71066 0.15628697 1.4982497 -0.52407654 -0.50531224 -200.71066 0 53400 -200.71066 -200.71066 -0.19664345 -0.93674775 -0.50541847 0.85223586 -200.71066 0 53500 -200.71067 -200.71067 0.11136984 0.50165597 -0.0021168499 -0.16542959 -200.71067 0 53600 -200.71067 -200.71067 0.07579879 0.0091806911 -0.026209345 0.24442503 -200.71067 0 53700 -200.71067 -200.71067 -0.12100854 -0.14264788 0.0405564 -0.26093414 -200.71067 0 53800 -200.71067 -200.71067 -0.043410036 -0.023948978 -0.043115583 -0.063165549 -200.71067 0 53900 -200.71067 -200.71067 0.018903721 0.023305519 0.03153978 0.0018658649 -200.71067 0 54000 -200.71067 -200.71067 0.0076584478 0.0068564523 0.023836064 -0.0077171733 -200.71067 0 54100 -200.71067 -200.71067 -1.4380925e-05 3.557569e-05 0.00017456209 -0.00025328055 -200.71067 0 54176 -200.71067 -200.71067 0.00014327927 0.00032400203 4.2861412e-05 6.2974375e-05 -200.71067 0 Loop time of 39.5104 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 = -200.710444243 -200.710666883 -200.710666883 Force two-norm initial, final = 0.380794 1.36237e-06 Force max component initial, final = 0.282395 1.31236e-06 Final line search alpha, max atom move = 1 1.31236e-06 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.94 | 36.94 | 36.94 | 0.0 | 93.49 Neigh | 0.48201 | 0.48201 | 0.48201 | 0.0 | 1.22 Comm | 0.68469 | 0.68469 | 0.68469 | 0.0 | 1.73 Output | 0.00052691 | 0.00052691 | 0.00052691 | 0.0 | 0.00 Modify | 0.0022266 | 0.0022266 | 0.0022266 | 0.0 | 0.01 Other | | 1.401 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74202 ave 74202 max 74202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74202 Ave neighs/atom = 639.672 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 : 54176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54176 -200.68944 -200.68944 6.7719706 -67.758434 51.55161 36.522736 -200.68944 0 54200 -200.68971 -200.68971 -1.0949569 1.0983871 -2.1904078 -2.1928499 -200.68971 0 54300 -200.68974 -200.68974 0.36173486 0.56600623 0.14056156 0.37863677 -200.68974 0 54400 -200.68974 -200.68974 0.062279789 0.053004386 0.071190663 0.062644319 -200.68974 0 54500 -200.68974 -200.68974 0.058252738 0.069607549 0.064493144 0.040657523 -200.68974 0 54600 -200.68974 -200.68974 0.022493438 0.026614762 0.031949184 0.0089163661 -200.68974 0 54700 -200.68974 -200.68974 -0.058875308 -0.065940912 -0.079489899 -0.031195115 -200.68974 0 54800 -200.68974 -200.68974 0.00015360442 -0.0014494142 -0.0017837841 0.0036940116 -200.68974 0 54883 -200.68974 -200.68974 0.0059338657 0.008564156 0.0073512805 0.0018861605 -200.68974 0 Loop time of 29.0456 on 1 procs for 707 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.689436021 -200.689741719 -200.689741719 Force two-norm initial, final = 0.376284 4.64473e-05 Force max component initial, final = 0.274337 3.46901e-05 Final line search alpha, max atom move = 1 3.46901e-05 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.025 | 27.025 | 27.025 | 0.0 | 93.04 Neigh | 0.46779 | 0.46779 | 0.46779 | 0.0 | 1.61 Comm | 0.49009 | 0.49009 | 0.49009 | 0.0 | 1.69 Output | 0.00039411 | 0.00039411 | 0.00039411 | 0.0 | 0.00 Modify | 0.022007 | 0.022007 | 0.022007 | 0.0 | 0.08 Other | | 1.041 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74162 ave 74162 max 74162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74162 Ave neighs/atom = 639.328 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54883 -200.66679 -200.66679 7.4175491 -62.074825 44.726399 39.601073 -200.66679 0 54900 -200.66707 -200.66707 0.8754499 3.0764751 0.35857706 -0.80870241 -200.66707 0 55000 -200.66711 -200.66711 -0.66927391 -0.73026504 -1.1804371 -0.09711956 -200.66711 0 55100 -200.66711 -200.66711 -0.20697755 -0.40953963 0.074907585 -0.28630061 -200.66711 0 55200 -200.66711 -200.66711 0.22902081 0.39907448 0.056360428 0.23162752 -200.66711 0 55300 -200.66711 -200.66711 -0.01960286 -0.0063343008 -0.020010215 -0.032464063 -200.66711 0 55400 -200.66711 -200.66711 -0.036670561 -0.062734775 -0.023878175 -0.023398734 -200.66711 0 55500 -200.66711 -200.66711 -0.00026245426 0.022944442 -0.0063343057 -0.017397499 -200.66711 0 55600 -200.66711 -200.66711 -0.0049798169 0.00026184087 -0.0052459745 -0.0099553172 -200.66711 0 55646 -200.66711 -200.66711 -3.0842815e-05 -0.00017228014 -7.7021889e-06 8.745388e-05 -200.66711 0 Loop time of 31.4901 on 1 procs for 763 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 = -200.666789877 -200.667112971 -200.667112971 Force two-norm initial, final = 0.350318 1.89048e-06 Force max component initial, final = 0.251338 6.97847e-07 Final line search alpha, max atom move = 1 6.97847e-07 Iterations, force evaluations = 763 1525 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.284 | 29.284 | 29.284 | 0.0 | 92.99 Neigh | 0.50975 | 0.50975 | 0.50975 | 0.0 | 1.62 Comm | 0.34003 | 0.34003 | 0.34003 | 0.0 | 1.08 Output | 0.00042486 | 0.00042486 | 0.00042486 | 0.0 | 0.00 Modify | 0.0017819 | 0.0017819 | 0.0017819 | 0.0 | 0.01 Other | | 1.354 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73922 ave 73922 max 73922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73922 Ave neighs/atom = 637.259 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 : 55646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55646 -200.64567 -200.64567 6.7380651 -52.736764 36.273518 36.677441 -200.64567 0 55700 -200.64592 -200.64592 0.79814218 0.17091448 0.059536321 2.1639757 -200.64592 0 55800 -200.64593 -200.64593 -0.17663096 -0.2367885 -0.59442192 0.30131755 -200.64593 0 55900 -200.64593 -200.64593 -0.042308453 -0.064655494 -0.11240497 0.050135103 -200.64593 0 56000 -200.64593 -200.64593 -0.00047027394 -0.00040979436 -0.00078490524 -0.00021612223 -200.64593 0 56100 -200.64593 -200.64593 -0.001148848 0.0013588369 0.0012278885 -0.0060332695 -200.64593 0 56200 -200.64593 -200.64593 -6.5702659e-06 -1.0859414e-05 -9.9499941e-06 1.0986103e-06 -200.64593 0 56300 -200.64593 -200.64593 -1.0244616e-08 -1.4607246e-08 -5.8626657e-09 -1.0263935e-08 -200.64593 0 56317 -200.64593 -200.64593 4.4807503e-09 -1.231134e-09 -8.1717161e-10 1.5490557e-08 -200.64593 0 Loop time of 29.1279 on 1 procs for 671 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 = -200.645666068 -200.645929836 -200.645929836 Force two-norm initial, final = 0.300238 1.02747e-10 Force max component initial, final = 0.213539 6.27181e-11 Final line search alpha, max atom move = 1 6.27181e-11 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.901 | 26.901 | 26.901 | 0.0 | 92.36 Neigh | 0.50728 | 0.50728 | 0.50728 | 0.0 | 1.74 Comm | 0.35437 | 0.35437 | 0.35437 | 0.0 | 1.22 Output | 0.00039029 | 0.00039029 | 0.00039029 | 0.0 | 0.00 Modify | 0.022045 | 0.022045 | 0.022045 | 0.0 | 0.08 Other | | 1.343 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74138 ave 74138 max 74138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74138 Ave neighs/atom = 639.121 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 : 56317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56317 -200.62853 -200.62853 5.9493574 -40.102568 27.193274 30.757367 -200.62853 0 56400 -200.6287 -200.6287 0.19439508 0.052744601 0.61035761 -0.079916958 -200.6287 0 56500 -200.62871 -200.62871 0.097485685 0.33604784 0.01379683 -0.057387616 -200.62871 0 56600 -200.62871 -200.62871 -0.016316909 0.0078713049 -0.11681933 0.059997298 -200.62871 0 56700 -200.62871 -200.62871 -0.035557283 -0.11324673 -0.12459223 0.13116711 -200.62871 0 56800 -200.62871 -200.62871 -0.019275679 0.018836316 -0.04313465 -0.033528703 -200.62871 0 56883 -200.62871 -200.62871 -0.006533511 -0.010746312 -0.0007316464 -0.0081225747 -200.62871 0 Loop time of 25.1199 on 1 procs for 566 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 = -200.628533451 -200.628705628 -200.628705628 Force two-norm initial, final = 0.233703 5.86927e-05 Force max component initial, final = 0.162391 4.35277e-05 Final line search alpha, max atom move = 1 4.35277e-05 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.784 | 22.784 | 22.784 | 0.0 | 90.70 Neigh | 0.9548 | 0.9548 | 0.9548 | 0.0 | 3.80 Comm | 0.36631 | 0.36631 | 0.36631 | 0.0 | 1.46 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.00 Modify | 0.021697 | 0.021697 | 0.021697 | 0.0 | 0.09 Other | | 0.9932 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74114 ave 74114 max 74114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74114 Ave neighs/atom = 638.914 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 : 56883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56883 -200.61717 -200.61717 4.0550579 -25.247268 16.939386 20.473056 -200.61717 0 56900 -200.61724 -200.61724 -0.08872734 0.52428236 -0.39296311 -0.39750127 -200.61724 0 57000 -200.61725 -200.61725 -0.39019567 0.17803928 -0.39922361 -0.94940269 -200.61725 0 57100 -200.61725 -200.61725 -0.28212337 -0.29796561 -0.59123976 0.042835266 -200.61725 0 57200 -200.61725 -200.61725 -0.039157231 -0.29643792 -0.032148624 0.21111486 -200.61725 0 57300 -200.61725 -200.61725 0.022538288 0.030319623 0.026406944 0.010888297 -200.61725 0 57400 -200.61725 -200.61725 0.0055211965 -0.0036363994 -0.0021820859 0.022382075 -200.61725 0 57500 -200.61725 -200.61725 -0.00039698838 -0.0029874363 -0.0019724046 0.0037688758 -200.61725 0 57600 -200.61725 -200.61725 6.6664125e-05 -0.00069628878 -0.00055480336 0.0014510845 -200.61725 0 57669 -200.61725 -200.61725 -5.3292636e-06 1.1487634e-05 -2.2964435e-05 -4.51099e-06 -200.61725 0 Loop time of 34.0733 on 1 procs for 786 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 = -200.617172356 -200.617249004 -200.617249004 Force two-norm initial, final = 0.149352 3.6274e-07 Force max component initial, final = 0.102241 9.29905e-08 Final line search alpha, max atom move = 1 9.29905e-08 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.983 | 31.983 | 31.983 | 0.0 | 93.87 Neigh | 0.31796 | 0.31796 | 0.31796 | 0.0 | 0.93 Comm | 0.36908 | 0.36908 | 0.36908 | 0.0 | 1.08 Output | 0.0004518 | 0.0004518 | 0.0004518 | 0.0 | 0.00 Modify | 0.0018787 | 0.0018787 | 0.0018787 | 0.0 | 0.01 Other | | 1.401 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9394 ave 9394 max 9394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73914 ave 73914 max 73914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73914 Ave neighs/atom = 637.19 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57669 -200.61265 -200.61265 1.4772397 -10.124285 6.5174479 8.0385562 -200.61265 0 57700 -200.61266 -200.61266 0.041648912 -1.041296 0.065250695 1.1009921 -200.61266 0 57800 -200.61266 -200.61266 0.12707045 0.059526318 0.13423685 0.18744819 -200.61266 0 57900 -200.61266 -200.61266 -0.042176702 -0.018622357 0.018977493 -0.12688524 -200.61266 0 58000 -200.61266 -200.61266 -0.0043973582 -0.055151776 -0.045974092 0.087933794 -200.61266 0 58100 -200.61266 -200.61266 -0.0086826231 -0.027100357 -0.0051657673 0.006218255 -200.61266 0 58195 -200.61266 -200.61266 0.00040684286 -0.0031571147 -0.00062640946 0.0050040527 -200.61266 0 Loop time of 21.4075 on 1 procs for 526 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 = -200.612647232 -200.612660986 -200.612660986 Force two-norm initial, final = 0.0590612 2.42347e-05 Force max component initial, final = 0.0410004 2.02646e-05 Final line search alpha, max atom move = 1 2.02646e-05 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.045 | 20.045 | 20.045 | 0.0 | 93.63 Neigh | 0.11812 | 0.11812 | 0.11812 | 0.0 | 0.55 Comm | 0.35151 | 0.35151 | 0.35151 | 0.0 | 1.64 Output | 0.00030422 | 0.00030422 | 0.00030422 | 0.0 | 0.00 Modify | 0.0012314 | 0.0012314 | 0.0012314 | 0.0 | 0.01 Other | | 0.8916 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73886 ave 73886 max 73886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73886 Ave neighs/atom = 636.948 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58195 -200.61537 -200.61537 -0.59215789 5.978691 -3.9457988 -3.8093659 -200.61537 0 58200 -200.61537 -200.61537 -0.59084146 -0.538409 -0.72988521 -0.50423018 -200.61537 0 58300 -200.61537 -200.61537 0.0029270932 -0.045929254 0.052044008 0.0026665251 -200.61537 0 58400 -200.61537 -200.61537 -0.021240756 0.040227494 -0.073748196 -0.030201565 -200.61537 0 58500 -200.61537 -200.61537 0.10132405 0.15735171 0.14198203 0.0046383969 -200.61537 0 58600 -200.61537 -200.61537 0.01907914 0.0054406017 -0.00093263196 0.052729452 -200.61537 0 58700 -200.61537 -200.61537 0.0051685496 0.0047155554 -0.0067007012 0.017490795 -200.61537 0 58800 -200.61537 -200.61537 0.00035181689 0.0026702235 -0.0087592892 0.0071445164 -200.61537 0 58900 -200.61537 -200.61537 -6.1571608e-06 -1.6868035e-05 -4.1401951e-05 3.9798503e-05 -200.61537 0 59000 -200.61537 -200.61537 3.2365807e-07 -8.6581508e-06 5.139454e-06 4.489671e-06 -200.61537 0 59100 -200.61537 -200.61537 7.3018522e-08 4.8770762e-08 7.3145572e-08 9.7139233e-08 -200.61537 0 59140 -200.61537 -200.61537 -3.9051095e-09 -8.2149979e-09 -3.2261384e-09 -2.7419216e-10 -200.61537 0 Loop time of 38.349 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 = -200.615368677 -200.615374262 -200.615374262 Force two-norm initial, final = 0.0331937 5.20087e-11 Force max component initial, final = 0.0242123 3.32676e-11 Final line search alpha, max atom move = 1 3.32676e-11 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.239 | 36.239 | 36.239 | 0.0 | 94.50 Neigh | 0.097277 | 0.097277 | 0.097277 | 0.0 | 0.25 Comm | 0.48247 | 0.48247 | 0.48247 | 0.0 | 1.26 Output | 0.00053167 | 0.00053167 | 0.00053167 | 0.0 | 0.00 Modify | 0.0022831 | 0.0022831 | 0.0022831 | 0.0 | 0.01 Other | | 1.527 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73902 ave 73902 max 73902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73902 Ave neighs/atom = 637.086 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 : 59140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59140 -200.62507 -200.62507 -3.379888 21.209447 -14.454537 -16.894574 -200.62507 0 59200 -200.62512 -200.62512 -0.087340149 0.11646993 -0.64186413 0.26337376 -200.62512 0 59300 -200.62512 -200.62512 0.079423562 0.016341517 0.016490929 0.20543824 -200.62512 0 59400 -200.62512 -200.62512 0.016105742 0.01475032 -0.010752762 0.044319669 -200.62512 0 59500 -200.62512 -200.62512 -0.0092787779 -0.014838988 -0.0072479633 -0.005749382 -200.62512 0 Loop time of 14.8578 on 1 procs for 360 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.625071047 -200.625124957 -200.625124957 Force two-norm initial, final = 0.125214 7.27788e-05 Force max component initial, final = 0.0858928 6.00852e-05 Final line search alpha, max atom move = 1 6.00852e-05 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.851 | 13.851 | 13.851 | 0.0 | 93.22 Neigh | 0.29231 | 0.29231 | 0.29231 | 0.0 | 1.97 Comm | 0.18791 | 0.18791 | 0.18791 | 0.0 | 1.26 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.00 Modify | 0.00084949 | 0.00084949 | 0.00084949 | 0.0 | 0.01 Other | | 0.5259 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74118 ave 74118 max 74118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74118 Ave neighs/atom = 638.948 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59500 -200.64084 -200.64084 -5.1254189 35.992073 -24.33561 -27.03272 -200.64084 0 59600 -200.64098 -200.64098 0.10424773 -0.51759129 2.5960359 -1.7657014 -200.64098 0 59700 -200.64098 -200.64098 0.027964445 0.070750707 0.058047985 -0.044905356 -200.64098 0 59800 -200.64098 -200.64098 -0.098497989 -0.088400093 -0.077593892 -0.12949998 -200.64098 0 59900 -200.64098 -200.64098 -0.0044545597 -0.002756173 -0.0022833371 -0.0083241691 -200.64098 0 60000 -200.64098 -200.64098 -0.00075126563 -0.0012546586 -0.00032962767 -0.00066951061 -200.64098 0 60100 -200.64098 -200.64098 -0.00026730312 0.00028794 -0.00097552411 -0.00011432526 -200.64098 0 60200 -200.64098 -200.64098 -0.00065801478 -0.00109624 0.00031769102 -0.0011954953 -200.64098 0 60300 -200.64098 -200.64098 -5.7942768e-07 -2.0480536e-07 -9.6786151e-07 -5.6561617e-07 -200.64098 0 60347 -200.64098 -200.64098 -8.0924379e-09 1.1025248e-07 -5.8954911e-08 -7.5574886e-08 -200.64098 0 Loop time of 34.7447 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 = -200.640840951 -200.640981312 -200.640981312 Force two-norm initial, final = 0.208412 1.55759e-09 Force max component initial, final = 0.145755 4.46374e-10 Final line search alpha, max atom move = 1 4.46374e-10 Iterations, force evaluations = 847 1693 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.394 | 32.394 | 32.394 | 0.0 | 93.23 Neigh | 0.41746 | 0.41746 | 0.41746 | 0.0 | 1.20 Comm | 0.46236 | 0.46236 | 0.46236 | 0.0 | 1.33 Output | 0.00043082 | 0.00043082 | 0.00043082 | 0.0 | 0.00 Modify | 0.022359 | 0.022359 | 0.022359 | 0.0 | 0.06 Other | | 1.448 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9370 ave 9370 max 9370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74138 ave 74138 max 74138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74138 Ave neighs/atom = 639.121 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 : 60347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60347 -200.66109 -200.66109 -6.6250094 48.556456 -33.539747 -34.891736 -200.66109 0 60400 -200.66131 -200.66131 0.18177463 0.30486204 0.35797001 -0.11750815 -200.66131 0 60500 -200.66132 -200.66132 -0.018754513 -0.074089732 0.11144024 -0.093614041 -200.66132 0 60600 -200.66132 -200.66132 -0.068313316 -0.10649472 -0.096629718 -0.0018155134 -200.66132 0 60700 -200.66132 -200.66132 0.0077509151 0.030662605 -0.25735844 0.24994858 -200.66132 0 60800 -200.66132 -200.66132 -0.0018298543 -0.00085203295 0.0030366902 -0.0076742201 -200.66132 0 60900 -200.66132 -200.66132 0.00069305292 -3.0444426e-05 3.8127609e-05 0.0020714756 -200.66132 0 61000 -200.66132 -200.66132 0.00099148216 0.001019506 0.0007042 0.0012507404 -200.66132 0 61100 -200.66132 -200.66132 8.582509e-06 2.96792e-05 -9.7924095e-06 5.860736e-06 -200.66132 0 61200 -200.66132 -200.66132 4.6660331e-05 -2.358898e-05 0.00012978308 3.3786898e-05 -200.66132 0 61210 -200.66132 -200.66132 2.7947735e-05 4.0323745e-06 -8.5676635e-05 0.00016548747 -200.66132 0 Loop time of 35.5579 on 1 procs for 863 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.66108535 -200.661321962 -200.661321962 Force two-norm initial, final = 0.279065 7.63606e-07 Force max component initial, final = 0.196628 6.70191e-07 Final line search alpha, max atom move = 1 6.70191e-07 Iterations, force evaluations = 863 1725 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.783 | 32.783 | 32.783 | 0.0 | 92.20 Neigh | 0.55917 | 0.55917 | 0.55917 | 0.0 | 1.57 Comm | 0.45464 | 0.45464 | 0.45464 | 0.0 | 1.28 Output | 0.00049567 | 0.00049567 | 0.00049567 | 0.0 | 0.00 Modify | 0.02243 | 0.02243 | 0.02243 | 0.0 | 0.06 Other | | 1.738 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74118 ave 74118 max 74118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74118 Ave neighs/atom = 638.948 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 : 61210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61210 -200.6835 -200.6835 -7.3434813 58.587862 -42.05907 -38.559236 -200.6835 0 61300 -200.6838 -200.6838 -0.14314761 -0.11745377 0.24521528 -0.55720433 -200.6838 0 61400 -200.68381 -200.68381 -0.17685558 -0.095733787 -0.41136922 -0.02346372 -200.68381 0 61500 -200.68381 -200.68381 0.02730131 0.040131185 0.08633218 -0.044559434 -200.68381 0 61600 -200.68381 -200.68381 -0.02495725 -0.13759855 -0.020003274 0.082730079 -200.68381 0 61700 -200.68381 -200.68381 -0.058947418 -0.036427373 -0.064505354 -0.075909527 -200.68381 0 61800 -200.68381 -200.68381 -0.0043369262 -0.016925228 -0.016471457 0.020385907 -200.68381 0 61900 -200.68381 -200.68381 -0.035755969 -0.054524745 -0.053841287 0.0010981257 -200.68381 0 62000 -200.68381 -200.68381 0.0065825094 0.025353687 -0.003735309 -0.0018708499 -200.68381 0 62100 -200.68381 -200.68381 0.019533833 0.068246856 -0.016769825 0.0071244675 -200.68381 0 62200 -200.68381 -200.68381 -0.0021564303 -0.0013857325 0.0033433063 -0.0084268648 -200.68381 0 62300 -200.68381 -200.68381 0.0026456741 0.001743591 0.0044192239 0.0017742074 -200.68381 0 62400 -200.68381 -200.68381 -0.0016618355 -0.00063485752 -0.00060221268 -0.0037484363 -200.68381 0 62500 -200.68381 -200.68381 6.3736264e-07 -9.3574517e-06 -2.682653e-06 1.3952193e-05 -200.68381 0 62600 -200.68381 -200.68381 1.7197892e-08 -1.3304273e-07 -8.7139517e-08 2.7177592e-07 -200.68381 0 62700 -200.68381 -200.68381 -3.7383361e-09 4.6932547e-09 -6.7504681e-09 -9.1577948e-09 -200.68381 0 62800 -200.68381 -200.68381 4.780992e-10 6.6734784e-10 1.825327e-10 5.8441706e-10 -200.68381 0 62900 -200.68381 -200.68381 4.5238715e-10 1.0089673e-09 1.5174732e-10 1.9644684e-10 -200.68381 0 62996 -200.68381 -200.68381 -3.5187331e-11 2.5629038e-10 -4.6716276e-10 1.0531039e-10 -200.68381 0 Loop time of 72.8139 on 1 procs for 1786 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.683504405 -200.68380801 -200.68380801 Force two-norm initial, final = 0.332631 2.41459e-12 Force max component initial, final = 0.237236 1.89203e-12 Final line search alpha, max atom move = 1 1.89203e-12 Iterations, force evaluations = 1786 3570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.215 | 68.215 | 68.215 | 0.0 | 93.68 Neigh | 0.63224 | 0.63224 | 0.63224 | 0.0 | 0.87 Comm | 1.235 | 1.235 | 1.235 | 0.0 | 1.70 Output | 0.021438 | 0.021438 | 0.021438 | 0.0 | 0.03 Modify | 0.020554 | 0.020554 | 0.020554 | 0.0 | 0.03 Other | | 2.689 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73946 ave 73946 max 73946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73946 Ave neighs/atom = 637.466 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62996 -200.70516 -200.70516 -7.2184951 64.900935 -49.54926 -37.007161 -200.70516 0 63000 -200.70529 -200.70529 20.390882 1.7581056 8.3484825 51.066057 -200.70529 0 63100 -200.70546 -200.70546 -0.072705819 -0.39274887 -0.68697667 0.86160809 -200.70546 0 63200 -200.70546 -200.70546 -0.59182883 -0.90282801 -0.44146175 -0.43119674 -200.70546 0 63300 -200.70546 -200.70546 -0.0016204298 -0.21172551 0.27154557 -0.064681349 -200.70546 0 63400 -200.70547 -200.70547 0.014345687 -0.044587949 0.13527801 -0.047653003 -200.70547 0 63500 -200.70547 -200.70547 0.051510343 0.06548437 -0.033791584 0.12283824 -200.70547 0 63600 -200.70547 -200.70547 -0.0082787124 -0.0088606542 -0.0034627214 -0.012512762 -200.70547 0 63700 -200.70547 -200.70547 -1.6949043e-05 0.0024642976 -0.003385792 0.00087064729 -200.70547 0 63722 -200.70547 -200.70547 -3.8087124e-06 0.00094581614 0.00075752242 -0.0017147647 -200.70547 0 Loop time of 29.8559 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 = -200.705156186 -200.705465382 -200.705465382 Force two-norm initial, final = 0.364239 8.56254e-06 Force max component initial, final = 0.262786 6.94381e-06 Final line search alpha, max atom move = 1 6.94381e-06 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.81 | 27.81 | 27.81 | 0.0 | 93.15 Neigh | 0.49875 | 0.49875 | 0.49875 | 0.0 | 1.67 Comm | 0.47143 | 0.47143 | 0.47143 | 0.0 | 1.58 Output | 0.00042653 | 0.00042653 | 0.00042653 | 0.0 | 0.00 Modify | 0.0016663 | 0.0016663 | 0.0016663 | 0.0 | 0.01 Other | | 1.074 | | | 3.60 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: 74130 ave 74130 max 74130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74130 Ave neighs/atom = 639.052 Neighbor list builds = 46 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63722 -200.72253 -200.72253 -5.755453 67.742632 -55.350009 -29.658982 -200.72253 0 63800 -200.72277 -200.72277 -0.39808393 -0.00015364341 -0.13832822 -1.0557699 -200.72277 0 63900 -200.72278 -200.72278 0.61303861 0.23468674 1.0324783 0.57195074 -200.72278 0 64000 -200.72278 -200.72278 0.072336625 0.071343623 -0.1127321 0.25839836 -200.72278 0 64100 -200.72278 -200.72278 -0.0052111018 0.024289042 -0.040613644 0.0006912973 -200.72278 0 64200 -200.72278 -200.72278 -0.015946992 -0.083361183 0.014619372 0.020900836 -200.72278 0 64300 -200.72278 -200.72278 -0.0062912012 -0.010237912 0.011941157 -0.020576848 -200.72278 0 64400 -200.72278 -200.72278 -0.0066695864 0.0060191575 -0.022119055 -0.0039088613 -200.72278 0 64500 -200.72278 -200.72278 -0.0070394567 -0.0086706724 0.0018635944 -0.014311292 -200.72278 0 64586 -200.72278 -200.72278 -0.0014614491 -0.0018711303 -0.001152983 -0.0013602339 -200.72278 0 Loop time of 35.189 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 = -200.722533076 -200.722776586 -200.722776586 Force two-norm initial, final = 0.374778 1.04791e-05 Force max component initial, final = 0.274278 7.57232e-06 Final line search alpha, max atom move = 1 7.57232e-06 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.759 | 32.759 | 32.759 | 0.0 | 93.09 Neigh | 0.34483 | 0.34483 | 0.34483 | 0.0 | 0.98 Comm | 0.54536 | 0.54536 | 0.54536 | 0.0 | 1.55 Output | 0.00044513 | 0.00044513 | 0.00044513 | 0.0 | 0.00 Modify | 0.0019724 | 0.0019724 | 0.0019724 | 0.0 | 0.01 Other | | 1.538 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74298 ave 74298 max 74298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74298 Ave neighs/atom = 640.5 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 : 64586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64586 -200.73182 -200.73182 -3.0460889 65.885923 -59.287595 -15.736594 -200.73182 0 64600 -200.73196 -200.73196 0.42750107 0.51972289 0.469198 0.29358232 -200.73196 0 64700 -200.73197 -200.73197 -0.042170454 0.17369417 -0.20996866 -0.090236876 -200.73197 0 64800 -200.73197 -200.73197 -0.027825666 0.046986786 0.0015140213 -0.13197781 -200.73197 0 64900 -200.73197 -200.73197 0.0011256069 -0.036104962 0.025885989 0.013595794 -200.73197 0 65000 -200.73197 -200.73197 -0.011803095 0.011266924 0.0024369753 -0.049113185 -200.73197 0 65100 -200.73197 -200.73197 7.9598193e-05 7.9492328e-05 0.00012357348 3.5728774e-05 -200.73197 0 65200 -200.73197 -200.73197 -1.3533427e-06 -3.334734e-06 -2.8573365e-07 -4.3956047e-07 -200.73197 0 65300 -200.73197 -200.73197 -3.8956684e-07 -2.6457821e-07 -5.080296e-07 -3.9609272e-07 -200.73197 0 65361 -200.73197 -200.73197 1.8979137e-08 6.3712262e-08 -1.5881271e-07 1.5203786e-07 -200.73197 0 Loop time of 31.2843 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 = -200.731821897 -200.731968066 -200.731968066 Force two-norm initial, final = 0.364704 9.28246e-10 Force max component initial, final = 0.266747 6.43202e-10 Final line search alpha, max atom move = 1 6.43202e-10 Iterations, force evaluations = 775 1549 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.503 | 29.503 | 29.503 | 0.0 | 94.31 Neigh | 0.23142 | 0.23142 | 0.23142 | 0.0 | 0.74 Comm | 0.36175 | 0.36175 | 0.36175 | 0.0 | 1.16 Output | 0.00044155 | 0.00044155 | 0.00044155 | 0.0 | 0.00 Modify | 0.0017619 | 0.0017619 | 0.0017619 | 0.0 | 0.01 Other | | 1.185 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74562 ave 74562 max 74562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74562 Ave neighs/atom = 642.776 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65361 -200.7294 -200.7294 0.84157023 59.236096 -61.142416 4.4310307 -200.7294 0 65400 -200.7295 -200.7295 -0.22816282 -0.0073002592 -0.48154068 -0.1956475 -200.7295 0 65500 -200.7295 -200.7295 0.0041945825 0.24202231 0.016627824 -0.24606639 -200.7295 0 65600 -200.7295 -200.7295 0.049066887 -0.015804534 0.16123328 0.0017719138 -200.7295 0 65700 -200.7295 -200.7295 -0.017444571 0.033482851 -0.16295216 0.077135596 -200.7295 0 65800 -200.7295 -200.7295 0.033882268 0.016134836 0.051390177 0.03412179 -200.7295 0 65900 -200.7295 -200.7295 0.0045644449 -0.013502075 0.026826866 0.00036854368 -200.7295 0 66000 -200.7295 -200.7295 -0.0033123753 -0.0092742516 0.0070374034 -0.0077002776 -200.7295 0 66100 -200.7295 -200.7295 0.0026451768 0.0015379606 0.011745022 -0.0053474524 -200.7295 0 66200 -200.7295 -200.7295 5.2923805e-06 2.5858779e-06 7.8059202e-06 5.4853434e-06 -200.7295 0 66226 -200.7295 -200.7295 -4.0794315e-08 -6.9555675e-08 -2.3563471e-08 -2.9263799e-08 -200.7295 0 Loop time of 34.9502 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 = linesearch alpha is zero Energy initial, next-to-last, final = -200.729398647 -200.729501272 -200.729501272 Force two-norm initial, final = 0.345184 1.63567e-09 Force max component initial, final = 0.247538 4.65534e-10 Final line search alpha, max atom move = 0.5 2.32767e-10 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.036 | 33.036 | 33.036 | 0.0 | 94.52 Neigh | 0.024449 | 0.024449 | 0.024449 | 0.0 | 0.07 Comm | 0.40344 | 0.40344 | 0.40344 | 0.0 | 1.15 Output | 0.0005281 | 0.0005281 | 0.0005281 | 0.0 | 0.00 Modify | 0.0020094 | 0.0020094 | 0.0020094 | 0.0 | 0.01 Other | | 1.484 | | | 4.25 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: 74698 ave 74698 max 74698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74698 Ave neighs/atom = 643.948 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66226 -200.7124 -200.7124 5.81212 47.972051 -60.395333 29.859643 -200.7124 0 66300 -200.71262 -200.71262 -0.55403604 0.31570456 -0.38371937 -1.5940933 -200.71262 0 66400 -200.71263 -200.71263 -0.16706012 -0.1525774 -0.4939524 0.14534943 -200.71263 0 66500 -200.71263 -200.71263 -0.036227674 -0.065552154 0.0026364432 -0.045767311 -200.71263 0 66600 -200.71263 -200.71263 0.00051241217 0.015049503 -0.0018885559 -0.011623711 -200.71263 0 66700 -200.71263 -200.71263 -0.0001388642 -0.00010521798 -0.00019434284 -0.00011703178 -200.71263 0 66800 -200.71263 -200.71263 -4.118242e-05 -9.5084251e-05 -7.1788394e-07 -2.7745126e-05 -200.71263 0 66900 -200.71263 -200.71263 -2.777942e-08 1.9184991e-08 -6.9317409e-09 -9.5591509e-08 -200.71263 0 67000 -200.71263 -200.71263 -1.0629862e-08 -1.1131084e-08 -7.3881783e-09 -1.3370323e-08 -200.71263 0 67100 -200.71263 -200.71263 1.9970826e-09 2.5526528e-09 2.1764026e-08 -1.8325431e-08 -200.71263 0 67200 -200.71263 -200.71263 -3.5230853e-10 -8.7094712e-10 4.1027859e-10 -5.9625707e-10 -200.71263 0 67285 -200.71263 -200.71263 -7.9642642e-12 1.0227642e-10 1.7474355e-10 -3.0091276e-10 -200.71263 0 Loop time of 43.0746 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 = -200.712399885 -200.712628418 -200.712628418 Force two-norm initial, final = 0.335786 1.58527e-12 Force max component initial, final = 0.244515 1.21818e-12 Final line search alpha, max atom move = 1 1.21818e-12 Iterations, force evaluations = 1059 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.16 | 40.16 | 40.16 | 0.0 | 93.23 Neigh | 0.32626 | 0.32626 | 0.32626 | 0.0 | 0.76 Comm | 0.57106 | 0.57106 | 0.57106 | 0.0 | 1.33 Output | 0.00055885 | 0.00055885 | 0.00055885 | 0.0 | 0.00 Modify | 0.0024176 | 0.0024176 | 0.0024176 | 0.0 | 0.01 Other | | 2.015 | | | 4.68 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: 74798 ave 74798 max 74798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74798 Ave neighs/atom = 644.81 Neighbor list builds = 27 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 : 67285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67285 -200.67935 -200.67935 10.706098 32.294961 -57.93149 57.754823 -200.67935 0 67300 -200.67985 -200.67985 -1.8135361 -0.70275375 -2.9093978 -1.8284568 -200.67985 0 67400 -200.67994 -200.67994 1.54225 -0.57708835 4.188074 1.0157643 -200.67994 0 67500 -200.67995 -200.67995 -0.13884672 0.22632598 -0.14400136 -0.49886477 -200.67995 0 67600 -200.67995 -200.67995 -0.043052106 0.18461254 0.05606537 -0.36983422 -200.67995 0 67700 -200.67995 -200.67995 -0.00096552482 0.081606769 -0.14126973 0.056766388 -200.67995 0 67800 -200.67995 -200.67995 0.039632626 0.015131411 0.060336969 0.043429497 -200.67995 0 67900 -200.67995 -200.67995 -0.052663173 -0.041649106 -0.10270984 -0.013630569 -200.67995 0 68000 -200.67995 -200.67995 0.0033321504 0.00733366 -0.001185063 0.0038478543 -200.67995 0 68100 -200.67995 -200.67995 4.6170848e-05 5.6592881e-05 0.00028555999 -0.00020364033 -200.67995 0 68200 -200.67995 -200.67995 4.0226028e-07 1.1080145e-06 -2.6125159e-07 3.6001792e-07 -200.67995 0 68300 -200.67995 -200.67995 7.8322369e-08 -8.4241939e-08 2.034185e-07 1.1579055e-07 -200.67995 0 68400 -200.67995 -200.67995 -1.0790751e-09 -7.1742384e-10 -1.2781847e-09 -1.2416168e-09 -200.67995 0 68411 -200.67995 -200.67995 1.6149095e-08 2.119432e-08 1.9388984e-08 7.8639796e-09 -200.67995 0 Loop time of 46.2196 on 1 procs for 1126 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.67934873 -200.679952763 -200.679952763 Force two-norm initial, final = 0.359273 1.21413e-10 Force max component initial, final = 0.234551 8.58027e-11 Final line search alpha, max atom move = 1 8.58027e-11 Iterations, force evaluations = 1126 2252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.532 | 42.532 | 42.532 | 0.0 | 92.02 Neigh | 0.83425 | 0.83425 | 0.83425 | 0.0 | 1.80 Comm | 0.84421 | 0.84421 | 0.84421 | 0.0 | 1.83 Output | 0.00064898 | 0.00064898 | 0.00064898 | 0.0 | 0.00 Modify | 0.043452 | 0.043452 | 0.043452 | 0.0 | 0.09 Other | | 1.965 | | | 4.25 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: 74898 ave 74898 max 74898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74898 Ave neighs/atom = 645.672 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 : 68411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68411 -200.63057 -200.63057 16.10802 14.730172 -53.163379 86.757267 -200.63057 0 68500 -200.63179 -200.63179 -0.28909831 -0.11807457 -2.3292704 1.58005 -200.63179 0 68600 -200.6318 -200.6318 0.29319325 0.1033729 0.39687861 0.37932825 -200.6318 0 68700 -200.6318 -200.6318 -0.2729755 -0.45159569 -0.18185216 -0.18547864 -200.6318 0 68800 -200.6318 -200.6318 -0.00078546271 0.01268744 -0.038666728 0.0236229 -200.6318 0 68808 -200.6318 -200.6318 -0.010762098 -0.015769917 -0.0074475282 -0.0090688488 -200.6318 0 Loop time of 16.8113 on 1 procs for 397 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.630574527 -200.631802695 -200.631802695 Force two-norm initial, final = 0.422287 0.000100476 Force max component initial, final = 0.351291 6.38592e-05 Final line search alpha, max atom move = 1 6.38592e-05 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.147 | 15.147 | 15.147 | 0.0 | 90.10 Neigh | 0.71607 | 0.71607 | 0.71607 | 0.0 | 4.26 Comm | 0.25119 | 0.25119 | 0.25119 | 0.0 | 1.49 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.00 Modify | 0.00088954 | 0.00088954 | 0.00088954 | 0.0 | 0.01 Other | | 0.6962 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74894 ave 74894 max 74894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74894 Ave neighs/atom = 645.638 Neighbor list builds = 59 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68808 -200.56815 -200.56815 20.945057 -3.5316139 -47.10801 113.47479 -200.56815 0 68900 -200.57012 -200.57012 0.26588143 0.81599899 0.60362759 -0.62198228 -200.57012 0 69000 -200.57014 -200.57014 0.58505861 0.48489532 0.80914425 0.46113625 -200.57014 0 69100 -200.57014 -200.57014 -0.0074845455 0.2613099 0.055219822 -0.33898335 -200.57014 0 69200 -200.57014 -200.57014 -0.064722787 -0.03492663 0.10716832 -0.26641005 -200.57014 0 69300 -200.57014 -200.57014 0.012984495 0.010371018 -0.0010150834 0.02959755 -200.57014 0 69400 -200.57014 -200.57014 0.013446263 0.023409659 0.0053488465 0.011580284 -200.57014 0 69500 -200.57014 -200.57014 -0.0006740704 -0.0026909975 0.0016579551 -0.00098916883 -200.57014 0 69600 -200.57014 -200.57014 -0.001137296 -0.0043484587 -0.0015244891 0.0024610598 -200.57014 0 69700 -200.57014 -200.57014 -2.909916e-05 -1.241816e-05 -9.663582e-05 2.1756499e-05 -200.57014 0 69800 -200.57014 -200.57014 -3.8315198e-05 -0.00012510409 -1.8544396e-06 1.2012933e-05 -200.57014 0 69900 -200.57014 -200.57014 -1.27678e-06 2.7690562e-06 -4.8795225e-06 -1.7198735e-06 -200.57014 0 70000 -200.57014 -200.57014 9.4864006e-07 2.1603344e-06 7.2558041e-08 6.1302777e-07 -200.57014 0 70100 -200.57014 -200.57014 2.3325379e-08 -2.8023579e-08 -1.398555e-07 2.3785522e-07 -200.57014 0 70102 -200.57014 -200.57014 -2.3922842e-07 1.4632369e-07 -2.161094e-07 -6.4789956e-07 -200.57014 0 Loop time of 53.7243 on 1 procs for 1294 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.568149528 -200.570138136 -200.570138136 Force two-norm initial, final = 0.506127 2.83453e-09 Force max component initial, final = 0.459537 2.62312e-09 Final line search alpha, max atom move = 1 2.62312e-09 Iterations, force evaluations = 1294 2586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.305 | 49.305 | 49.305 | 0.0 | 91.77 Neigh | 1.2654 | 1.2654 | 1.2654 | 0.0 | 2.36 Comm | 1.0739 | 1.0739 | 1.0739 | 0.0 | 2.00 Output | 0.00070906 | 0.00070906 | 0.00070906 | 0.0 | 0.00 Modify | 0.0029233 | 0.0029233 | 0.0029233 | 0.0 | 0.01 Other | | 2.076 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74858 ave 74858 max 74858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74858 Ave neighs/atom = 645.328 Neighbor list builds = 116 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 : 70102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70102 -200.49548 -200.49548 24.602514 -20.52099 -40.63298 134.96151 -200.49548 0 70200 -200.49813 -200.49813 0.34142951 2.0218579 -2.8169547 1.8193853 -200.49813 0 70300 -200.49817 -200.49817 0.37883503 0.66290407 0.31414468 0.15945634 -200.49817 0 70400 -200.49818 -200.49818 0.0095843443 0.046330738 -0.05087294 0.033295235 -200.49818 0 70500 -200.49818 -200.49818 0.0046092844 -0.0038642492 0.0055296214 0.012162481 -200.49818 0 70600 -200.49818 -200.49818 0.013562922 0.013455066 0.026672244 0.00056145569 -200.49818 0 70700 -200.49818 -200.49818 -0.0093526608 -0.013545194 -0.010152865 -0.0043599227 -200.49818 0 70800 -200.49818 -200.49818 -0.0019586087 -0.00055647022 -0.0023420818 -0.0029772739 -200.49818 0 70900 -200.49818 -200.49818 1.0994909e-05 -5.2539878e-06 2.0926077e-06 3.6146106e-05 -200.49818 0 71000 -200.49818 -200.49818 5.9244982e-05 0.00011522396 -2.4758712e-05 8.72697e-05 -200.49818 0 71100 -200.49818 -200.49818 1.7755518e-05 3.1834114e-05 -2.256111e-05 4.3993549e-05 -200.49818 0 71200 -200.49818 -200.49818 8.8052244e-07 7.7118673e-07 1.011e-06 8.5938062e-07 -200.49818 0 71220 -200.49818 -200.49818 -2.0060418e-09 3.3807203e-08 -3.3418457e-08 -6.4068713e-09 -200.49818 0 Loop time of 46.4782 on 1 procs for 1118 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.49548123 -200.498176964 -200.498176964 Force two-norm initial, final = 0.586921 7.55738e-09 Force max component initial, final = 0.546651 1.90111e-09 Final line search alpha, max atom move = 0.5 9.50554e-10 Iterations, force evaluations = 1118 2235 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.5 | 42.5 | 42.5 | 0.0 | 91.44 Neigh | 1.2578 | 1.2578 | 1.2578 | 0.0 | 2.71 Comm | 0.68655 | 0.68655 | 0.68655 | 0.0 | 1.48 Output | 0.00062013 | 0.00062013 | 0.00062013 | 0.0 | 0.00 Modify | 0.018796 | 0.018796 | 0.018796 | 0.0 | 0.04 Other | | 2.014 | | | 4.33 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: 74854 ave 74854 max 74854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74854 Ave neighs/atom = 645.293 Neighbor list builds = 110 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 : 71220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71220 -200.41661 -200.41661 26.960702 -34.557848 -34.064768 149.50472 -200.41661 0 71300 -200.41972 -200.41972 -1.8539301 -2.0172655 -1.8631465 -1.6813782 -200.41972 0 71400 -200.4198 -200.4198 0.47969003 0.72997102 1.0976641 -0.38856502 -200.4198 0 71500 -200.41981 -200.41981 0.71194522 0.92542524 0.61396678 0.59644365 -200.41981 0 71600 -200.41981 -200.41981 0.2298482 0.43936128 0.18902824 0.061155087 -200.41981 0 71700 -200.41981 -200.41981 -0.23603077 -0.30490061 -0.20919093 -0.19400078 -200.41981 0 71800 -200.41981 -200.41981 -0.096469843 -0.14060462 -0.065678426 -0.083126485 -200.41981 0 71900 -200.41981 -200.41981 0.0030989001 0.013925736 0.010760595 -0.01538963 -200.41981 0 72000 -200.41981 -200.41981 -0.011110584 -0.035795544 2.813324e-05 0.0024356576 -200.41981 0 72100 -200.41981 -200.41981 1.5603097e-06 0.00015078865 7.0227323e-05 -0.00021633505 -200.41981 0 72200 -200.41981 -200.41981 2.9328531e-06 1.2201616e-05 -1.8533447e-05 1.513039e-05 -200.41981 0 72300 -200.41981 -200.41981 1.0859921e-06 1.6721369e-06 1.8478708e-06 -2.6203146e-07 -200.41981 0 72400 -200.41981 -200.41981 1.3621687e-06 4.3718883e-06 7.6158914e-07 -1.0469715e-06 -200.41981 0 72448 -200.41981 -200.41981 7.739508e-07 1.3255489e-06 2.7306475e-06 -1.734344e-06 -200.41981 0 Loop time of 50.8231 on 1 procs for 1228 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.416614881 -200.419807575 -200.419807575 Force two-norm initial, final = 0.647747 1.46482e-08 Force max component initial, final = 0.605692 1.10662e-08 Final line search alpha, max atom move = 1 1.10662e-08 Iterations, force evaluations = 1228 2455 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.678 | 46.678 | 46.678 | 0.0 | 91.84 Neigh | 1.2453 | 1.2453 | 1.2453 | 0.0 | 2.45 Comm | 0.75432 | 0.75432 | 0.75432 | 0.0 | 1.48 Output | 0.00064039 | 0.00064039 | 0.00064039 | 0.0 | 0.00 Modify | 0.002784 | 0.002784 | 0.002784 | 0.0 | 0.01 Other | | 2.142 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9353 ave 9353 max 9353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74834 ave 74834 max 74834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74834 Ave neighs/atom = 645.121 Neighbor list builds = 110 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 : 72448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72448 -200.3356 -200.3356 28.13728 -44.787216 -27.907249 157.10631 -200.3356 0 72500 -200.33882 -200.33882 -3.6460962 -6.0354771 -0.5171166 -4.385695 -200.33882 0 72600 -200.33899 -200.33899 -0.095592528 0.23024281 -0.56857123 0.051550833 -200.33899 0 72700 -200.339 -200.339 -0.02211434 -0.15531822 0.0024499162 0.086525286 -200.339 0 72800 -200.339 -200.339 -0.013647461 -0.01738388 0.089988867 -0.11354737 -200.339 0 72900 -200.339 -200.339 0.045424704 -0.00064611222 0.077168274 0.05975195 -200.339 0 73000 -200.339 -200.339 0.0016629587 0.0020687962 0.00085323172 0.0020668483 -200.339 0 73100 -200.339 -200.339 1.4758437e-05 0.001280226 -0.0012957664 5.9815738e-05 -200.339 0 73200 -200.339 -200.339 -2.633344e-05 3.0650228e-05 2.2357207e-05 -0.00013200776 -200.339 0 73300 -200.339 -200.339 3.1567629e-07 5.342564e-06 -4.4658915e-06 7.0356392e-08 -200.339 0 73390 -200.339 -200.339 2.5742612e-07 -3.6303278e-06 3.9822866e-06 4.2031949e-07 -200.339 0 Loop time of 39.2195 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 = -200.33559862 -200.339000584 -200.339000584 Force two-norm initial, final = 0.682807 2.41698e-08 Force max component initial, final = 0.63665 1.61423e-08 Final line search alpha, max atom move = 1 1.61423e-08 Iterations, force evaluations = 942 1883 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.659 | 35.659 | 35.659 | 0.0 | 90.92 Neigh | 1.1151 | 1.1151 | 1.1151 | 0.0 | 2.84 Comm | 0.68622 | 0.68622 | 0.68622 | 0.0 | 1.75 Output | 0.00050402 | 0.00050402 | 0.00050402 | 0.0 | 0.00 Modify | 0.0021489 | 0.0021489 | 0.0021489 | 0.0 | 0.01 Other | | 1.756 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74954 ave 74954 max 74954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74954 Ave neighs/atom = 646.155 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 : 73390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73390 -200.25614 -200.25614 27.945912 -51.004062 -22.494997 157.33679 -200.25614 0 73400 -200.25867 -200.25867 -0.93070091 1.2640853 -3.7880986 -0.26808939 -200.25867 0 73500 -200.25941 -200.25941 0.19187072 -2.7377083 1.686588 1.6267324 -200.25941 0 73600 -200.25943 -200.25943 0.86236139 1.4773275 -0.16833647 1.2780931 -200.25943 0 73700 -200.25943 -200.25943 0.1939035 0.051998906 0.36008359 0.16962802 -200.25943 0 73800 -200.25943 -200.25943 -0.0083025041 -0.003057882 -0.016186803 -0.0056628274 -200.25943 0 73900 -200.25943 -200.25943 -0.02262816 -0.016387285 0.0026794228 -0.054176618 -200.25943 0 73998 -200.25943 -200.25943 -0.0025267834 0.002838333 -0.0036046695 -0.0068140136 -200.25943 0 Loop time of 26.0142 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 = -200.256138 -200.259431096 -200.259431096 Force two-norm initial, final = 0.687511 4.36857e-05 Force max component initial, final = 0.637762 2.76137e-05 Final line search alpha, max atom move = 1 2.76137e-05 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.341 | 23.341 | 23.341 | 0.0 | 89.72 Neigh | 1.3046 | 1.3046 | 1.3046 | 0.0 | 5.01 Comm | 0.44425 | 0.44425 | 0.44425 | 0.0 | 1.71 Output | 0.00032973 | 0.00032973 | 0.00032973 | 0.0 | 0.00 Modify | 0.0013583 | 0.0013583 | 0.0013583 | 0.0 | 0.01 Other | | 0.9232 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74930 ave 74930 max 74930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74930 Ave neighs/atom = 645.948 Neighbor list builds = 116 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73998 -200.18125 -200.18125 26.859525 -53.120707 -17.554038 151.25332 -200.18125 0 74000 -200.18151 -200.18151 14.021063 20.4238 19.266248 2.3731399 -200.18151 0 74100 -200.18415 -200.18415 3.7840953 4.3346051 4.6260779 2.3916029 -200.18415 0 74200 -200.18419 -200.18419 -1.2342172 -1.3413502 -1.5120017 -0.84929959 -200.18419 0 74300 -200.18419 -200.18419 0.34934795 0.057828036 -0.087730923 1.0779467 -200.18419 0 74400 -200.18419 -200.18419 0.75412132 1.1969293 0.25432843 0.81110619 -200.18419 0 74500 -200.1842 -200.1842 -0.0067265011 -0.0076236897 -0.041319688 0.028763874 -200.1842 0 74600 -200.1842 -200.1842 0.036565181 0.041621239 0.014801166 0.053273138 -200.1842 0 74700 -200.1842 -200.1842 -0.0012953345 -0.0012244121 -0.0012044059 -0.0014571855 -200.1842 0 74775 -200.1842 -200.1842 5.3406286e-06 5.3702404e-06 4.2684034e-06 6.3832421e-06 -200.1842 0 Loop time of 34.6336 on 1 procs for 777 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.181246073 -200.184195264 -200.184195264 Force two-norm initial, final = 0.664047 2.03787e-07 Force max component initial, final = 0.613276 4.62227e-08 Final line search alpha, max atom move = 0.5 2.31114e-08 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.777 | 29.777 | 29.777 | 0.0 | 85.98 Neigh | 3.0131 | 3.0131 | 3.0131 | 0.0 | 8.70 Comm | 0.55945 | 0.55945 | 0.55945 | 0.0 | 1.62 Output | 0.00039816 | 0.00039816 | 0.00039816 | 0.0 | 0.00 Modify | 0.0018163 | 0.0018163 | 0.0018163 | 0.0 | 0.01 Other | | 1.282 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74854 ave 74854 max 74854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74854 Ave neighs/atom = 645.293 Neighbor list builds = 264 Dangerous builds = 183 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74775 -200.11338 -200.11338 24.478071 -51.589933 -13.517991 138.54214 -200.11338 0 74800 -200.11558 -200.11558 0.45406325 0.71613336 -0.39463143 1.0406878 -200.11558 0 74900 -200.11579 -200.11579 -0.64208975 -0.621036 -2.1614145 0.85618128 -200.11579 0 75000 -200.1158 -200.1158 0.23112527 -0.61138185 0.78787481 0.51688286 -200.1158 0 75100 -200.11581 -200.11581 -0.78210049 -1.1068548 -0.92727287 -0.31217377 -200.11581 0 75200 -200.11581 -200.11581 0.042283357 0.10649764 -0.17523831 0.19559074 -200.11581 0 75300 -200.11581 -200.11581 0.066598993 -0.0050466874 0.091458854 0.11338481 -200.11581 0 75400 -200.11581 -200.11581 0.032699927 0.063198944 0.019919653 0.014981184 -200.11581 0 75500 -200.11581 -200.11581 0.012427571 -0.00084621409 -0.0013560719 0.039484998 -200.11581 0 75600 -200.11581 -200.11581 0.0017351749 0.0025012358 0.0024824583 0.0002218307 -200.11581 0 75700 -200.11581 -200.11581 0.0019445017 0.0035300915 0.0034023189 -0.0010989051 -200.11581 0 75800 -200.11581 -200.11581 2.0034202e-06 4.1066607e-06 -1.9434785e-06 3.8470785e-06 -200.11581 0 Loop time of 42.3585 on 1 procs for 1025 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.113378219 -200.115808438 -200.115808438 Force two-norm initial, final = 0.611248 5.84711e-08 Force max component initial, final = 0.561895 1.6664e-08 Final line search alpha, max atom move = 0.5 8.332e-09 Iterations, force evaluations = 1025 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.037 | 39.037 | 39.037 | 0.0 | 92.16 Neigh | 0.91847 | 0.91847 | 0.91847 | 0.0 | 2.17 Comm | 0.74649 | 0.74649 | 0.74649 | 0.0 | 1.76 Output | 0.00056481 | 0.00056481 | 0.00056481 | 0.0 | 0.00 Modify | 0.0023482 | 0.0023482 | 0.0023482 | 0.0 | 0.01 Other | | 1.653 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74742 ave 74742 max 74742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74742 Ave neighs/atom = 644.328 Neighbor list builds = 88 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 : 75800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75800 -200.05433 -200.05433 21.161691 -47.731049 -10.364397 121.58052 -200.05433 0 75900 -200.05616 -200.05616 -1.848059 -1.7255232 -4.7015018 0.88284818 -200.05616 0 76000 -200.05617 -200.05617 0.28659663 0.12754134 0.79944117 -0.067192621 -200.05617 0 76100 -200.05617 -200.05617 0.27836082 0.40102087 -0.26311117 0.69717275 -200.05617 0 76200 -200.05617 -200.05617 0.011770826 -0.24195545 -0.043290175 0.3205581 -200.05617 0 76300 -200.05617 -200.05617 -0.065009535 -0.2310035 -0.0048302869 0.040805181 -200.05617 0 76400 -200.05617 -200.05617 0.071421894 0.01497276 0.01492603 0.18436689 -200.05617 0 76500 -200.05617 -200.05617 0.019282116 0.03885072 0.016422311 0.0025733159 -200.05617 0 76536 -200.05617 -200.05617 -0.00068319902 0.0023083667 -0.00017462749 -0.0041833362 -200.05617 0 Loop time of 30.8446 on 1 procs for 736 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.054330714 -200.056174316 -200.056174316 Force two-norm initial, final = 0.539434 3.1274e-05 Force max component initial, final = 0.493232 1.69686e-05 Final line search alpha, max atom move = 1 1.69686e-05 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.85 | 27.85 | 27.85 | 0.0 | 90.29 Neigh | 1.1347 | 1.1347 | 1.1347 | 0.0 | 3.68 Comm | 0.51669 | 0.51669 | 0.51669 | 0.0 | 1.68 Output | 0.00035715 | 0.00035715 | 0.00035715 | 0.0 | 0.00 Modify | 0.0016878 | 0.0016878 | 0.0016878 | 0.0 | 0.01 Other | | 1.341 | | | 4.35 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: 74706 ave 74706 max 74706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74706 Ave neighs/atom = 644.017 Neighbor list builds = 94 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 : 76536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76536 -200.00546 -200.00546 17.493023 -40.946794 -7.6982703 101.12413 -200.00546 0 76600 -200.0067 -200.0067 0.41172363 1.1003974 -1.1690528 1.3038263 -200.0067 0 76700 -200.00672 -200.00672 0.19493509 -0.22735711 0.91901627 -0.10685388 -200.00672 0 76800 -200.00672 -200.00672 -0.030530476 -0.18183548 0.14417475 -0.053930698 -200.00672 0 76900 -200.00672 -200.00672 -0.042376912 -0.10074249 0.0755591 -0.10194734 -200.00672 0 77000 -200.00672 -200.00672 0.032183629 0.047734444 0.028158234 0.020658208 -200.00672 0 77100 -200.00672 -200.00672 -0.0065757943 0.002611158 -0.00050624136 -0.021832299 -200.00672 0 77200 -200.00672 -200.00672 0.011695472 0.009313601 0.016881224 0.008891591 -200.00672 0 77300 -200.00672 -200.00672 -0.010175453 -0.030177267 0.0027180006 -0.0030670921 -200.00672 0 77309 -200.00672 -200.00672 0.0017737948 0.0072751938 -0.0057570954 0.0038032859 -200.00672 0 Loop time of 32.0012 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 = -200.005456506 -200.006722644 -200.006722644 Force two-norm initial, final = 0.450286 4.50778e-05 Force max component initial, final = 0.410338 2.95319e-05 Final line search alpha, max atom move = 1 2.95319e-05 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.112 | 29.112 | 29.112 | 0.0 | 90.97 Neigh | 0.88589 | 0.88589 | 0.88589 | 0.0 | 2.77 Comm | 0.58739 | 0.58739 | 0.58739 | 0.0 | 1.84 Output | 0.00045371 | 0.00045371 | 0.00045371 | 0.0 | 0.00 Modify | 0.0017405 | 0.0017405 | 0.0017405 | 0.0 | 0.01 Other | | 1.413 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74638 ave 74638 max 74638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74638 Ave neighs/atom = 643.431 Neighbor list builds = 80 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77309 -199.96772 -199.96772 13.662001 -32.330613 -5.3311946 78.647809 -199.96772 0 77400 -199.96847 -199.96847 2.6415127 2.953414 6.5309944 -1.5598704 -199.96847 0 77500 -199.96848 -199.96848 -0.047865786 0.13512869 0.05146806 -0.33019411 -199.96848 0 77600 -199.96848 -199.96848 0.064570707 0.079157854 0.048458263 0.066096005 -199.96848 0 77700 -199.96848 -199.96848 -0.030459673 -0.020104346 -0.046197641 -0.025077031 -199.96848 0 77800 -199.96848 -199.96848 0.017685015 0.012369436 0.047653564 -0.0069679539 -199.96848 0 77900 -199.96848 -199.96848 -0.038700379 -0.057027278 0.10542352 -0.16449738 -199.96848 0 78000 -199.96848 -199.96848 0.00037835453 0.0004179715 -0.0027904283 0.0035075204 -199.96848 0 78100 -199.96848 -199.96848 -0.0011594022 0.00071461317 -0.0035336565 -0.00065916339 -199.96848 0 78200 -199.96848 -199.96848 0.00016660732 0.00020941226 2.98155e-05 0.0002605942 -199.96848 0 78252 -199.96848 -199.96848 0.00033941209 0.00040865233 -6.0994281e-05 0.00067057821 -199.96848 0 Loop time of 38.8015 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 = -199.967721505 -199.968480147 -199.968480147 Force two-norm initial, final = 0.350766 3.50805e-06 Force max component initial, final = 0.319198 2.72135e-06 Final line search alpha, max atom move = 1 2.72135e-06 Iterations, force evaluations = 943 1885 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.962 | 35.962 | 35.962 | 0.0 | 92.68 Neigh | 0.80701 | 0.80701 | 0.80701 | 0.0 | 2.08 Comm | 0.69067 | 0.69067 | 0.69067 | 0.0 | 1.78 Output | 0.00048089 | 0.00048089 | 0.00048089 | 0.0 | 0.00 Modify | 0.0021577 | 0.0021577 | 0.0021577 | 0.0 | 0.01 Other | | 1.339 | | | 3.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74602 ave 74602 max 74602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74602 Ave neighs/atom = 643.121 Neighbor list builds = 75 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78252 -199.94177 -199.94177 9.5991105 -22.36838 -3.3110049 54.476716 -199.94177 0 78300 -199.94212 -199.94212 1.6320243 3.7221932 0.79104037 0.38283934 -199.94212 0 78400 -199.94213 -199.94213 0.2771831 0.60129386 -0.60487768 0.83513311 -199.94213 0 78500 -199.94213 -199.94213 -0.34234281 -0.72818163 0.12601414 -0.42486093 -199.94213 0 78600 -199.94214 -199.94214 0.070410556 -0.27056089 0.32824367 0.15354889 -199.94214 0 78700 -199.94214 -199.94214 0.0052039324 0.047828347 -0.021168819 -0.011047731 -199.94214 0 78800 -199.94214 -199.94214 0.0052073477 0.017716254 0.011519037 -0.013613248 -199.94214 0 78900 -199.94214 -199.94214 0.0031069837 0.0060778905 0.0048341772 -0.0015911164 -199.94214 0 79000 -199.94214 -199.94214 -6.7616386e-06 -0.0002702907 0.00029584999 -4.58442e-05 -199.94214 0 79100 -199.94214 -199.94214 -3.3669496e-09 -1.2843027e-07 1.081417e-07 1.0187719e-08 -199.94214 0 79200 -199.94214 -199.94214 5.9265954e-09 -2.0303921e-08 1.6660706e-08 2.1423001e-08 -199.94214 0 79300 -199.94214 -199.94214 2.9987668e-09 3.4696915e-09 1.6152579e-09 3.9113508e-09 -199.94214 0 79385 -199.94214 -199.94214 -6.2952126e-10 -7.4861322e-10 5.0378513e-10 -1.6437357e-09 -199.94214 0 Loop time of 46.1926 on 1 procs for 1133 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -199.941772276 -199.942136404 -199.942136404 Force two-norm initial, final = 0.242839 8.96613e-12 Force max component initial, final = 0.221131 6.67184e-12 Final line search alpha, max atom move = 1 6.67184e-12 Iterations, force evaluations = 1133 2266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.046 | 43.046 | 43.046 | 0.0 | 93.19 Neigh | 0.51322 | 0.51322 | 0.51322 | 0.0 | 1.11 Comm | 0.59399 | 0.59399 | 0.59399 | 0.0 | 1.29 Output | 0.00060487 | 0.00060487 | 0.00060487 | 0.0 | 0.00 Modify | 0.0026338 | 0.0026338 | 0.0026338 | 0.0 | 0.01 Other | | 2.036 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74578 ave 74578 max 74578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74578 Ave neighs/atom = 642.914 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 : 79385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79385 -199.92802 -199.92802 4.8748296 -12.161968 -1.6347469 28.421204 -199.92802 0 79400 -199.92811 -199.92811 -0.81428732 -0.64823159 0.18679425 -1.9814246 -199.92811 0 79500 -199.92813 -199.92813 -0.010178446 -0.13879423 0.075074816 0.033184076 -199.92813 0 79600 -199.92813 -199.92813 -0.026595449 -0.005816482 0.11467262 -0.18864249 -199.92813 0 79700 -199.92813 -199.92813 0.043615215 0.14909165 -0.042332245 0.024086241 -199.92813 0 79800 -199.92813 -199.92813 0.058709503 -0.029681792 0.10971898 0.096091319 -199.92813 0 79855 -199.92813 -199.92813 0.00097911238 0.0028891583 -0.0003219109 0.00037008978 -199.92813 0 Loop time of 19.1235 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 = -199.928021357 -199.928127052 -199.928127052 Force two-norm initial, final = 0.127576 1.87857e-05 Force max component initial, final = 0.115379 1.17301e-05 Final line search alpha, max atom move = 1 1.17301e-05 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.862 | 17.862 | 17.862 | 0.0 | 93.40 Neigh | 0.26764 | 0.26764 | 0.26764 | 0.0 | 1.40 Comm | 0.24493 | 0.24493 | 0.24493 | 0.0 | 1.28 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.00 Modify | 0.0010664 | 0.0010664 | 0.0010664 | 0.0 | 0.01 Other | | 0.7473 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74578 ave 74578 max 74578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74578 Ave neighs/atom = 642.914 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 : 79855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79855 -199.92666 -199.92666 0.51831613 -1.3395899 -0.10623916 3.0007774 -199.92666 0 79900 -199.92667 -199.92667 0.083797717 0.32133158 -0.19672253 0.12678409 -199.92667 0 80000 -199.92667 -199.92667 -0.092565967 -0.099112525 -0.0036532493 -0.17493213 -199.92667 0 80100 -199.92667 -199.92667 0.080314718 -0.06743444 0.15583185 0.15254674 -199.92667 0 80200 -199.92667 -199.92667 -0.054333452 -0.16951696 -0.016178381 0.022694987 -199.92667 0 80300 -199.92667 -199.92667 -0.047497093 -0.064027716 -0.033302798 -0.045160765 -199.92667 0 80400 -199.92667 -199.92667 -0.010880858 0.0071654724 0.0082943276 -0.048102375 -199.92667 0 80500 -199.92667 -199.92667 0.012565674 0.0047350536 0.012417531 0.020544436 -199.92667 0 80600 -199.92667 -199.92667 0.0016607587 0.0017676297 0.0069770337 -0.0037623874 -199.92667 0 80700 -199.92667 -199.92667 0.0029321898 0.0026909259 0.011901046 -0.0057954022 -199.92667 0 80734 -199.92667 -199.92667 0.00041551251 0.0014866371 0.0018714654 -0.002111565 -199.92667 0 Loop time of 35.3208 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 = -199.926661453 -199.926669209 -199.926669209 Force two-norm initial, final = 0.0145679 1.98261e-05 Force max component initial, final = 0.0121827 8.57262e-06 Final line search alpha, max atom move = 1 8.57262e-06 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.364 | 33.364 | 33.364 | 0.0 | 94.46 Neigh | 0.04863 | 0.04863 | 0.04863 | 0.0 | 0.14 Comm | 0.49088 | 0.49088 | 0.49088 | 0.0 | 1.39 Output | 0.00046778 | 0.00046778 | 0.00046778 | 0.0 | 0.00 Modify | 0.022352 | 0.022352 | 0.022352 | 0.0 | 0.06 Other | | 1.395 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74574 ave 74574 max 74574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74574 Ave neighs/atom = 642.879 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80734 -199.93771 -199.93771 -3.8260373 9.5090839 1.4362345 -22.42343 -199.93771 0 80800 -199.93778 -199.93778 0.33829951 0.37788232 0.30457861 0.3324376 -199.93778 0 80900 -199.93778 -199.93778 0.18264883 0.5733666 0.40072818 -0.42614829 -199.93778 0 81000 -199.93778 -199.93778 0.053704312 0.13085988 -0.12528713 0.15554019 -199.93778 0 81100 -199.93778 -199.93778 -0.1399312 -0.16026934 -0.17471286 -0.084811401 -199.93778 0 81200 -199.93778 -199.93778 0.0031465307 0.0043764462 0.020630876 -0.01556773 -199.93778 0 81300 -199.93778 -199.93778 0.032550731 0.027597708 0.013278008 0.056776476 -199.93778 0 81310 -199.93778 -199.93778 0.0014439982 0.0030636678 0.0026502433 -0.0013819164 -199.93778 0 Loop time of 23.544 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 = -199.937710349 -199.937778594 -199.937778594 Force two-norm initial, final = 0.100582 2.31091e-05 Force max component initial, final = 0.0910364 1.24371e-05 Final line search alpha, max atom move = 1 1.24371e-05 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.719 | 21.719 | 21.719 | 0.0 | 92.25 Neigh | 0.38045 | 0.38045 | 0.38045 | 0.0 | 1.62 Comm | 0.55605 | 0.55605 | 0.55605 | 0.0 | 2.36 Output | 0.00038052 | 0.00038052 | 0.00038052 | 0.0 | 0.00 Modify | 0.0013504 | 0.0013504 | 0.0013504 | 0.0 | 0.01 Other | | 0.8871 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74622 ave 74622 max 74622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74622 Ave neighs/atom = 643.293 Neighbor list builds = 32 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81310 -199.96101 -199.96101 -8.3574922 19.451008 2.9452409 -47.468726 -199.96101 0 81400 -199.96128 -199.96128 -1.3282876 -0.62265658 -1.8473292 -1.5148771 -199.96128 0 81500 -199.9613 -199.9613 -0.75556007 -0.52538766 -1.1579648 -0.5833277 -199.9613 0 81600 -199.9613 -199.9613 0.093784175 0.22121081 -0.19684578 0.25698749 -199.9613 0 81700 -199.9613 -199.9613 -0.004189288 0.00066905915 -0.014237578 0.0010006546 -199.9613 0 81800 -199.9613 -199.9613 -0.0091922898 -0.012432922 -0.017693533 0.0025495865 -199.9613 0 81900 -199.9613 -199.9613 0.009760409 0.00095230357 0.018474113 0.0098548109 -199.9613 0 81993 -199.9613 -199.9613 0.00061375549 -0.0069285185 -0.0098015907 0.018571376 -199.9613 0 Loop time of 29.3743 on 1 procs for 683 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -199.961014961 -199.961300264 -199.961300264 Force two-norm initial, final = 0.211582 9.17334e-05 Force max component initial, final = 0.192708 7.53977e-05 Final line search alpha, max atom move = 1 7.53977e-05 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.754 | 25.754 | 25.754 | 0.0 | 87.68 Neigh | 1.8196 | 1.8196 | 1.8196 | 0.0 | 6.19 Comm | 0.5921 | 0.5921 | 0.5921 | 0.0 | 2.02 Output | 0.00031662 | 0.00031662 | 0.00031662 | 0.0 | 0.00 Modify | 0.042354 | 0.042354 | 0.042354 | 0.0 | 0.14 Other | | 1.166 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74630 ave 74630 max 74630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74630 Ave neighs/atom = 643.362 Neighbor list builds = 160 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81993 -199.99621 -199.99621 -12.136562 29.127829 4.8486854 -70.386201 -199.99621 0 82000 -199.99664 -199.99664 8.3298288 21.76811 2.7217804 0.49959651 -199.99664 0 82100 -199.99684 -199.99684 0.24336539 -0.99339076 -0.57951211 2.3029991 -199.99684 0 82200 -199.99685 -199.99685 -0.025182775 -0.023650229 -0.0022151041 -0.049682993 -199.99685 0 82300 -199.99685 -199.99685 0.019526186 -0.087508488 0.12719397 0.018893073 -199.99685 0 82400 -199.99685 -199.99685 0.0065854227 -0.0015971173 0.002431841 0.018921545 -199.99685 0 82500 -199.99685 -199.99685 0.014919147 0.010574419 0.010598442 0.02358458 -199.99685 0 82542 -199.99685 -199.99685 -0.0011879394 -0.0016535195 -0.0045690198 0.0026587211 -199.99685 0 Loop time of 23.063 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 = -199.996206648 -199.996845831 -199.996845831 Force two-norm initial, final = 0.314299 2.25339e-05 Force max component initial, final = 0.285718 1.85453e-05 Final line search alpha, max atom move = 1 1.85453e-05 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.992 | 20.992 | 20.992 | 0.0 | 91.02 Neigh | 0.91279 | 0.91279 | 0.91279 | 0.0 | 3.96 Comm | 0.48695 | 0.48695 | 0.48695 | 0.0 | 2.11 Output | 0.00033021 | 0.00033021 | 0.00033021 | 0.0 | 0.00 Modify | 0.021549 | 0.021549 | 0.021549 | 0.0 | 0.09 Other | | 0.6493 | | | 2.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74674 ave 74674 max 74674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74674 Ave neighs/atom = 643.741 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 : 82542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82542 -200.0427 -200.0427 -15.897259 37.405398 6.9312196 -92.028393 -200.0427 0 82600 -200.04375 -200.04375 -1.0313858 2.2106903 -2.1405216 -3.1643261 -200.04375 0 82700 -200.04379 -200.04379 -0.019903061 0.72618806 -0.87572297 0.089825721 -200.04379 0 82800 -200.0438 -200.0438 -0.28388288 -0.45291231 -0.069436937 -0.32929939 -200.0438 0 82900 -200.0438 -200.0438 -0.13600768 -0.33167797 -0.04374166 -0.032603399 -200.0438 0 83000 -200.0438 -200.0438 -0.0057685168 -0.013722648 -0.017500758 0.013917856 -200.0438 0 83100 -200.0438 -200.0438 0.00079813964 0.0018598972 0.0048317429 -0.0042972212 -200.0438 0 83134 -200.0438 -200.0438 0.00058963863 0.0039517691 0.0012237742 -0.0034066274 -200.0438 0 Loop time of 25.4856 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 = -200.04269701 -200.043798852 -200.043798852 Force two-norm initial, final = 0.41001 2.25493e-05 Force max component initial, final = 0.373519 1.60336e-05 Final line search alpha, max atom move = 1 1.60336e-05 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.247 | 22.247 | 22.247 | 0.0 | 87.29 Neigh | 1.6552 | 1.6552 | 1.6552 | 0.0 | 6.49 Comm | 0.51485 | 0.51485 | 0.51485 | 0.0 | 2.02 Output | 0.00033975 | 0.00033975 | 0.00033975 | 0.0 | 0.00 Modify | 0.0013511 | 0.0013511 | 0.0013511 | 0.0 | 0.01 Other | | 1.067 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74758 ave 74758 max 74758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74758 Ave neighs/atom = 644.466 Neighbor list builds = 140 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 : 83134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83134 -200.09956 -200.09956 -19.40608 43.795584 9.3094263 -111.32325 -200.09956 0 83200 -200.10116 -200.10116 -1.3798872 -1.3570055 -3.3407095 0.55805345 -200.10116 0 83300 -200.1012 -200.1012 -0.28836639 -0.1723159 -0.42668825 -0.26609501 -200.1012 0 83400 -200.1012 -200.1012 0.069110781 0.4505384 -0.059411175 -0.18379488 -200.1012 0 83500 -200.1012 -200.1012 -0.13357638 0.46422531 -0.22154218 -0.64341227 -200.1012 0 83600 -200.1012 -200.1012 -0.030970945 -0.008100999 -0.095349968 0.010538134 -200.1012 0 83700 -200.1012 -200.1012 -0.010582966 -0.019474394 -0.082885953 0.070611448 -200.1012 0 83800 -200.1012 -200.1012 -0.0074029179 -0.013959072 -0.027612097 0.019362415 -200.1012 0 83900 -200.1012 -200.1012 0.0099492092 0.037998942 -0.034633792 0.026482478 -200.1012 0 84000 -200.1012 -200.1012 0.0023604729 0.010986427 0.0031534913 -0.0070584999 -200.1012 0 84100 -200.1012 -200.1012 0.0021513721 0.0001688638 -0.00043495643 0.0067202088 -200.1012 0 84200 -200.1012 -200.1012 -0.00072084659 -0.00029712824 -0.00036500486 -0.0015004067 -200.1012 0 84300 -200.1012 -200.1012 -0.0025314049 -0.0021033217 -0.0015924075 -0.0038984854 -200.1012 0 84400 -200.1012 -200.1012 0.00085386126 0.00039814108 0.00031632591 0.0018471168 -200.1012 0 84495 -200.1012 -200.1012 0.00011327665 -3.5937836e-05 0.0001292764 0.00024649139 -200.1012 0 Loop time of 55.6835 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 = -200.099564247 -200.101204255 -200.101204255 Force two-norm initial, final = 0.494029 1.24752e-06 Force max component initial, final = 0.451747 1.00039e-06 Final line search alpha, max atom move = 1 1.00039e-06 Iterations, force evaluations = 1361 2722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.471 | 51.471 | 51.471 | 0.0 | 92.44 Neigh | 1.0379 | 1.0379 | 1.0379 | 0.0 | 1.86 Comm | 0.9645 | 0.9645 | 0.9645 | 0.0 | 1.73 Output | 0.00072455 | 0.00072455 | 0.00072455 | 0.0 | 0.00 Modify | 0.0031872 | 0.0031872 | 0.0031872 | 0.0 | 0.01 Other | | 2.206 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74790 ave 74790 max 74790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74790 Ave neighs/atom = 644.741 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 : 84495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84495 -200.16554 -200.16554 -22.297466 48.085173 12.258499 -127.23607 -200.16554 0 84500 -200.16693 -200.16693 -16.409642 18.527132 -37.541398 -30.214659 -200.16693 0 84600 -200.16766 -200.16766 -2.2782899 -3.7350938 0.30187573 -3.4016515 -200.16766 0 84700 -200.1677 -200.1677 1.1836611 0.72622897 1.1827583 1.6419959 -200.1677 0 84800 -200.16771 -200.16771 -0.7208981 0.10916585 -1.7995698 -0.4722904 -200.16771 0 84900 -200.16773 -200.16773 0.20246219 0.2452016 0.21429057 0.14789439 -200.16773 0 85000 -200.16773 -200.16773 -0.10108341 -0.015973862 -0.043015687 -0.2442607 -200.16773 0 85100 -200.16773 -200.16773 0.026228292 -0.023703227 -0.036429292 0.1388174 -200.16773 0 85200 -200.16773 -200.16773 0.013567074 0.026719674 0.033798948 -0.0198174 -200.16773 0 85300 -200.16773 -200.16773 -0.0075108474 -0.0079319973 -0.031641306 0.017040761 -200.16773 0 85400 -200.16773 -200.16773 -0.00019963716 -0.00033817234 -0.0003096561 4.8916975e-05 -200.16773 0 85500 -200.16773 -200.16773 -3.554135e-06 -5.4659446e-06 -2.8578612e-06 -2.3385993e-06 -200.16773 0 85600 -200.16773 -200.16773 5.6445752e-08 7.0966717e-06 -6.9370376e-06 9.7031442e-09 -200.16773 0 85700 -200.16773 -200.16773 2.3506722e-07 3.4784729e-07 1.6685146e-07 1.905029e-07 -200.16773 0 85800 -200.16773 -200.16773 5.0022129e-08 5.1085191e-08 -1.1246447e-07 2.1144567e-07 -200.16773 0 85897 -200.16773 -200.16773 -3.7069872e-09 -3.532298e-09 -4.8581201e-09 -2.7305434e-09 -200.16773 0 Loop time of 58.5297 on 1 procs for 1402 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.1655389 -200.167730775 -200.167730775 Force two-norm initial, final = 0.562326 2.97596e-11 Force max component initial, final = 0.516206 1.97059e-11 Final line search alpha, max atom move = 1 1.97059e-11 Iterations, force evaluations = 1402 2803 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.346 | 53.346 | 53.346 | 0.0 | 91.14 Neigh | 2.0914 | 2.0914 | 2.0914 | 0.0 | 3.57 Comm | 0.88071 | 0.88071 | 0.88071 | 0.0 | 1.50 Output | 0.00079393 | 0.00079393 | 0.00079393 | 0.0 | 0.00 Modify | 0.023804 | 0.023804 | 0.023804 | 0.0 | 0.04 Other | | 2.187 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74854 ave 74854 max 74854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74854 Ave neighs/atom = 645.293 Neighbor list builds = 185 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 : 85897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85897 -200.23889 -200.23889 -24.771028 49.610119 15.533061 -139.45626 -200.23889 0 85900 -200.23938 -200.23938 -5.5736077 -99.767288 79.916176 3.1302888 -200.23938 0 86000 -200.24157 -200.24157 -1.4585101 0.64523992 -4.9842043 -0.036566029 -200.24157 0 86100 -200.24159 -200.24159 -0.12537247 1.4272619 -0.75209267 -1.0512866 -200.24159 0 86200 -200.24159 -200.24159 -0.03114544 -0.040211265 -0.033354627 -0.019870427 -200.24159 0 86300 -200.24159 -200.24159 0.0031503356 0.0019412479 -0.0028937519 0.010403511 -200.24159 0 86400 -200.24159 -200.24159 -2.4430523e-05 -2.3908459e-06 1.2851034e-05 -8.3751758e-05 -200.24159 0 86500 -200.24159 -200.24159 3.8565774e-07 -1.9015904e-08 -2.269822e-07 1.4029713e-06 -200.24159 0 Loop time of 25.4237 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 = -200.238893773 -200.241589721 -200.241589721 Force two-norm initial, final = 0.61284 7.90401e-09 Force max component initial, final = 0.565639 5.69166e-09 Final line search alpha, max atom move = 1 5.69166e-09 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.871 | 22.871 | 22.871 | 0.0 | 89.96 Neigh | 1.1888 | 1.1888 | 1.1888 | 0.0 | 4.68 Comm | 0.44891 | 0.44891 | 0.44891 | 0.0 | 1.77 Output | 0.00031495 | 0.00031495 | 0.00031495 | 0.0 | 0.00 Modify | 0.0013969 | 0.0013969 | 0.0013969 | 0.0 | 0.01 Other | | 0.9136 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74962 ave 74962 max 74962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74962 Ave neighs/atom = 646.224 Neighbor list builds = 98 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86500 -200.31736 -200.31736 -25.866232 48.526839 20.081223 -146.20676 -200.31736 0 86600 -200.32039 -200.32039 5.1024458 4.221612 0.21775189 10.867973 -200.32039 0 86700 -200.32041 -200.32041 0.18700856 -0.47011792 -0.29341311 1.3245567 -200.32041 0 86800 -200.32042 -200.32042 -0.22664491 0.1608186 -0.31160626 -0.52914708 -200.32042 0 86900 -200.32042 -200.32042 -0.012691942 -0.051137816 -0.052751808 0.065813797 -200.32042 0 87000 -200.32042 -200.32042 -0.10946008 -0.024948957 0.08765609 -0.39108738 -200.32042 0 87100 -200.32042 -200.32042 -0.038427971 -0.089731463 -0.022453631 -0.0030988196 -200.32042 0 87200 -200.32042 -200.32042 0.030739249 0.028631413 0.049670045 0.013916288 -200.32042 0 87300 -200.32042 -200.32042 0.00069874192 -0.0032633576 -0.0013814771 0.0067410605 -200.32042 0 87400 -200.32042 -200.32042 0.00020517771 0.00020247159 0.00019167435 0.00022138719 -200.32042 0 87500 -200.32042 -200.32042 4.1172575e-06 -4.3418694e-05 -1.1806796e-05 6.7577262e-05 -200.32042 0 87569 -200.32042 -200.32042 1.2019842e-06 1.3279385e-06 9.1470757e-07 1.3633065e-06 -200.32042 0 Loop time of 44.1723 on 1 procs for 1069 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.317356528 -200.320418575 -200.320418575 Force two-norm initial, final = 0.639805 3.78577e-08 Force max component initial, final = 0.592856 8.49138e-09 Final line search alpha, max atom move = 0.5 4.24569e-09 Iterations, force evaluations = 1069 2138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.422 | 40.422 | 40.422 | 0.0 | 91.51 Neigh | 1.2446 | 1.2446 | 1.2446 | 0.0 | 2.82 Comm | 0.84218 | 0.84218 | 0.84218 | 0.0 | 1.91 Output | 0.00054884 | 0.00054884 | 0.00054884 | 0.0 | 0.00 Modify | 0.043354 | 0.043354 | 0.043354 | 0.0 | 0.10 Other | | 1.619 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75018 ave 75018 max 75018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75018 Ave neighs/atom = 646.707 Neighbor list builds = 107 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 : 87569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87569 -200.39804 -200.39804 -26.526232 43.453342 24.872707 -147.90475 -200.39804 0 87600 -200.40069 -200.40069 -15.048134 -11.175236 -30.730359 -3.2388059 -200.40069 0 87700 -200.40121 -200.40121 -5.114274 -6.4664791 -2.4711348 -6.4052081 -200.40121 0 87800 -200.40125 -200.40125 0.32050852 0.80991122 0.97229712 -0.82068278 -200.40125 0 87900 -200.40125 -200.40125 -0.49778316 -0.59210305 -1.2031722 0.30192579 -200.40125 0 88000 -200.40126 -200.40126 0.32314008 0.1725135 0.22946263 0.5674441 -200.40126 0 88100 -200.40126 -200.40126 0.053721406 0.011525011 0.12079135 0.028847855 -200.40126 0 88200 -200.40126 -200.40126 -0.011987801 0.0045439871 -0.049647802 0.0091404104 -200.40126 0 88300 -200.40126 -200.40126 -0.0011198827 -0.013711786 0.0021815491 0.0081705891 -200.40126 0 88400 -200.40126 -200.40126 0.0006382681 -0.0010873194 -0.0040329474 0.0070350711 -200.40126 0 88500 -200.40126 -200.40126 1.7492047e-06 1.3193257e-05 1.1868791e-05 -1.9814434e-05 -200.40126 0 88600 -200.40126 -200.40126 -4.6108956e-08 -5.0959295e-06 4.2533858e-06 7.0421686e-07 -200.40126 0 88700 -200.40126 -200.40126 -1.0237607e-08 -1.0009005e-08 -9.4491235e-09 -1.1254692e-08 -200.40126 0 88800 -200.40126 -200.40126 -6.0270989e-10 -1.3260508e-09 -4.9652045e-11 -4.3242677e-10 -200.40126 0 88900 -200.40126 -200.40126 -3.813974e-10 -5.753844e-10 -1.0963207e-10 -4.5917573e-10 -200.40126 0 88957 -200.40126 -200.40126 -9.5663628e-10 -3.0178308e-10 -1.5215464e-09 -1.0465794e-09 -200.40126 0 Loop time of 59.2882 on 1 procs for 1388 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.39803773 -200.401258566 -200.401258566 Force two-norm initial, final = 0.64318 7.69808e-12 Force max component initial, final = 0.599571 6.16625e-12 Final line search alpha, max atom move = 1 6.16625e-12 Iterations, force evaluations = 1388 2776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.608 | 52.608 | 52.608 | 0.0 | 88.73 Neigh | 3.3762 | 3.3762 | 3.3762 | 0.0 | 5.69 Comm | 1.1136 | 1.1136 | 1.1136 | 0.0 | 1.88 Output | 0.00078106 | 0.00078106 | 0.00078106 | 0.0 | 0.00 Modify | 0.023651 | 0.023651 | 0.023651 | 0.0 | 0.04 Other | | 2.166 | | | 3.65 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: 74846 ave 74846 max 74846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74846 Ave neighs/atom = 645.224 Neighbor list builds = 286 Dangerous builds = 188 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88957 -200.47746 -200.47746 -25.976206 34.640342 30.292879 -142.86184 -200.47746 0 89000 -200.48031 -200.48031 -1.8109063 -3.6510917 -2.6713798 0.88975269 -200.48031 0 89100 -200.4805 -200.4805 -0.96361705 -1.7910691 -3.6448323 2.5450502 -200.4805 0 89200 -200.48056 -200.48056 0.2195508 0.27640039 -0.011687025 0.39393902 -200.48056 0 89300 -200.48056 -200.48056 0.049300174 0.039971982 0.056842028 0.051086511 -200.48056 0 89400 -200.48056 -200.48056 -0.0072303519 -0.019006965 -0.0040129362 0.0013288451 -200.48056 0 89500 -200.48056 -200.48056 -0.0093299468 -0.02414432 0.0094935203 -0.01333904 -200.48056 0 89600 -200.48056 -200.48056 -0.010913547 -0.0038240182 -0.015522844 -0.013393777 -200.48056 0 89700 -200.48056 -200.48056 0.0011194053 0.00017372077 0.0061359568 -0.0029514616 -200.48056 0 89784 -200.48056 -200.48056 0.00047588665 -0.0021483263 -7.793225e-05 0.0036539186 -200.48056 0 Loop time of 35.4649 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 = -200.477460018 -200.480563992 -200.480563992 Force two-norm initial, final = 0.618355 1.75192e-05 Force max component initial, final = 0.578966 1.48121e-05 Final line search alpha, max atom move = 1 1.48121e-05 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.473 | 31.473 | 31.473 | 0.0 | 88.74 Neigh | 2.0614 | 2.0614 | 2.0614 | 0.0 | 5.81 Comm | 0.63544 | 0.63544 | 0.63544 | 0.0 | 1.79 Output | 0.00043106 | 0.00043106 | 0.00043106 | 0.0 | 0.00 Modify | 0.0019529 | 0.0019529 | 0.0019529 | 0.0 | 0.01 Other | | 1.293 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74818 ave 74818 max 74818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74818 Ave neighs/atom = 644.983 Neighbor list builds = 179 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 : 89784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89784 -200.55171 -200.55171 -23.594319 22.764467 36.836294 -130.38372 -200.55171 0 89800 -200.55391 -200.55391 6.0655915 6.7947168 1.8890073 9.5130503 -200.55391 0 89900 -200.55438 -200.55438 0.52173731 0.55437799 0.58042895 0.43040498 -200.55438 0 90000 -200.5544 -200.5544 -0.29574617 -0.18565807 -0.19245738 -0.50912307 -200.5544 0 90100 -200.5544 -200.5544 0.0055405777 0.1048111 -0.027625463 -0.060563903 -200.5544 0 90200 -200.5544 -200.5544 -2.0980008e-05 0.00016033733 6.3882224e-05 -0.00028715958 -200.5544 0 90300 -200.5544 -200.5544 1.3429586e-06 1.0283354e-05 2.0261285e-05 -2.6515763e-05 -200.5544 0 90400 -200.5544 -200.5544 2.8191447e-07 -3.0759073e-07 7.9573573e-07 3.5759841e-07 -200.5544 0 90500 -200.5544 -200.5544 -6.4501259e-11 -2.8038339e-10 -9.9549287e-10 1.0823725e-09 -200.5544 0 90599 -200.5544 -200.5544 1.0482577e-10 -1.8572993e-12 -6.7388877e-11 3.8372348e-10 -200.5544 0 Loop time of 34.0609 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 = -200.551706449 -200.554401733 -200.554401733 Force two-norm initial, final = 0.566126 1.95221e-12 Force max component initial, final = 0.528257 1.55511e-12 Final line search alpha, max atom move = 1 1.55511e-12 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.041 | 31.041 | 31.041 | 0.0 | 91.13 Neigh | 1.1575 | 1.1575 | 1.1575 | 0.0 | 3.40 Comm | 0.60847 | 0.60847 | 0.60847 | 0.0 | 1.79 Output | 0.02084 | 0.02084 | 0.02084 | 0.0 | 0.06 Modify | 0.022369 | 0.022369 | 0.022369 | 0.0 | 0.07 Other | | 1.211 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74854 ave 74854 max 74854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74854 Ave neighs/atom = 645.293 Neighbor list builds = 112 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 : 90599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90599 -200.61674 -200.61674 -20.485663 7.5870868 43.280453 -112.32453 -200.61674 0 90600 -200.61688 -200.61688 13.104395 9.5898735 18.003671 11.71964 -200.61688 0 90700 -200.61867 -200.61867 -4.6818187 -7.5974767 -7.1955591 0.74757969 -200.61867 0 90800 -200.61877 -200.61877 4.4185963 2.4805 3.0852766 7.6900124 -200.61877 0 90900 -200.6188 -200.6188 -0.34702633 -0.98592408 -0.89266642 0.83751151 -200.6188 0 91000 -200.61881 -200.61881 -0.062485058 -0.10090176 -0.046863794 -0.039689622 -200.61881 0 91100 -200.61881 -200.61881 0.044293783 0.059221826 -0.0046179663 0.078277489 -200.61881 0 91200 -200.61881 -200.61881 -0.00051851402 -0.0087481999 0.011741132 -0.0045484737 -200.61881 0 91300 -200.61881 -200.61881 -0.015741398 -0.007458849 -0.016444707 -0.023320639 -200.61881 0 91400 -200.61881 -200.61881 -6.8094486e-05 4.9543888e-06 -4.6528906e-05 -0.00016270894 -200.61881 0 91500 -200.61881 -200.61881 -3.5400115e-07 -5.1358607e-09 -2.950147e-07 -7.6185289e-07 -200.61881 0 91523 -200.61881 -200.61881 -4.0360111e-07 -2.288926e-07 -4.9404755e-07 -4.8786318e-07 -200.61881 0 Loop time of 42.0635 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 = -200.616741222 -200.618808986 -200.618808986 Force two-norm initial, final = 0.49678 2.97333e-09 Force max component initial, final = 0.454983 2.00045e-09 Final line search alpha, max atom move = 1 2.00045e-09 Iterations, force evaluations = 924 1847 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.973 | 34.973 | 34.973 | 0.0 | 83.14 Neigh | 4.5807 | 4.5807 | 4.5807 | 0.0 | 10.89 Comm | 1.0633 | 1.0633 | 1.0633 | 0.0 | 2.53 Output | 0.00050855 | 0.00050855 | 0.00050855 | 0.0 | 0.00 Modify | 0.022606 | 0.022606 | 0.022606 | 0.0 | 0.05 Other | | 1.424 | | | 3.38 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: 74918 ave 74918 max 74918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74918 Ave neighs/atom = 645.845 Neighbor list builds = 406 Dangerous builds = 310 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91523 -200.669 -200.669 -16.249812 -9.6734919 49.793669 -88.869614 -200.669 0 91600 -200.67031 -200.67031 1.1011513 2.264642 0.86302215 0.1757897 -200.67031 0 91700 -200.67035 -200.67035 0.20557763 0.12657873 0.28832523 0.20182892 -200.67035 0 91800 -200.67035 -200.67035 -0.066273051 0.047710717 -0.11697414 -0.12955573 -200.67035 0 91900 -200.67035 -200.67035 0.038486695 0.044835623 0.036437445 0.034187016 -200.67035 0 92000 -200.67035 -200.67035 0.031003473 0.042284679 0.021472823 0.029252919 -200.67035 0 92100 -200.67035 -200.67035 0.00055244074 -0.0019451565 0.0048710386 -0.0012685598 -200.67035 0 92200 -200.67035 -200.67035 0.0028060983 0.0041548799 0.0019536642 0.002309751 -200.67035 0 92300 -200.67035 -200.67035 3.7246275e-06 2.8873869e-05 9.9722415e-06 -2.7672228e-05 -200.67035 0 92400 -200.67035 -200.67035 5.4530714e-07 -2.0018096e-07 3.7799762e-07 1.4581048e-06 -200.67035 0 92500 -200.67035 -200.67035 2.0372184e-07 1.6009422e-07 3.8362827e-07 6.744305e-08 -200.67035 0 92600 -200.67035 -200.67035 -6.2068382e-11 -8.875409e-10 1.2859509e-09 -5.8461514e-10 -200.67035 0 92700 -200.67035 -200.67035 -6.2899323e-10 -1.085133e-09 -2.182306e-10 -5.836161e-10 -200.67035 0 92739 -200.67035 -200.67035 1.2993747e-09 8.9734712e-10 1.7406997e-09 1.2600772e-09 -200.67035 0 Loop time of 49.8612 on 1 procs for 1216 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.669002632 -200.670351952 -200.670351952 Force two-norm initial, final = 0.420648 9.79718e-12 Force max component initial, final = 0.359907 7.0467e-12 Final line search alpha, max atom move = 1 7.0467e-12 Iterations, force evaluations = 1216 2431 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.017 | 46.017 | 46.017 | 0.0 | 92.29 Neigh | 1.1144 | 1.1144 | 1.1144 | 0.0 | 2.23 Comm | 0.93011 | 0.93011 | 0.93011 | 0.0 | 1.87 Output | 0.00070453 | 0.00070453 | 0.00070453 | 0.0 | 0.00 Modify | 0.023338 | 0.023338 | 0.023338 | 0.0 | 0.05 Other | | 1.775 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74970 ave 74970 max 74970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74970 Ave neighs/atom = 646.293 Neighbor list builds = 97 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 : 92739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92739 -200.70601 -200.70601 -11.181473 -27.015654 55.504817 -62.033581 -200.70601 0 92800 -200.7067 -200.7067 -0.48200118 -0.59976152 -0.82207068 -0.024171348 -200.7067 0 92900 -200.70672 -200.70672 0.11469721 0.36232381 -0.4758082 0.45757602 -200.70672 0 93000 -200.70672 -200.70672 0.068525798 -0.43298072 0.32722957 0.31132854 -200.70672 0 93100 -200.70672 -200.70672 -0.40883902 0.32162544 -1.5756445 0.02750199 -200.70672 0 93200 -200.70672 -200.70672 -0.0036912623 -0.016574989 -0.0076278509 0.013129053 -200.70672 0 93300 -200.70672 -200.70672 -0.00042447607 -0.0020009539 0.0004741168 0.00025340887 -200.70672 0 93400 -200.70672 -200.70672 -0.00021836012 0.0016596323 -0.00051201415 -0.0018026985 -200.70672 0 93500 -200.70672 -200.70672 -4.2865493e-06 -2.2015116e-06 -2.4177838e-06 -8.2403524e-06 -200.70672 0 93600 -200.70672 -200.70672 -3.9555786e-08 -7.4900763e-08 -1.2069179e-09 -4.2559678e-08 -200.70672 0 93610 -200.70672 -200.70672 -9.9968272e-09 -7.5848428e-09 -1.8538681e-08 -3.8669575e-09 -200.70672 0 Loop time of 35.6104 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 = -200.706011695 -200.706720042 -200.706720042 Force two-norm initial, final = 0.358051 9.5709e-11 Force max component initial, final = 0.251188 7.5036e-11 Final line search alpha, max atom move = 1 7.5036e-11 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.933 | 32.933 | 32.933 | 0.0 | 92.48 Neigh | 0.63889 | 0.63889 | 0.63889 | 0.0 | 1.79 Comm | 0.58686 | 0.58686 | 0.58686 | 0.0 | 1.65 Output | 0.00048208 | 0.00048208 | 0.00048208 | 0.0 | 0.00 Modify | 0.022456 | 0.022456 | 0.022456 | 0.0 | 0.06 Other | | 1.429 | | | 4.01 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: 74906 ave 74906 max 74906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74906 Ave neighs/atom = 645.741 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 : 93610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93610 -200.72692 -200.72692 -6.0218248 -42.74815 59.280158 -34.597483 -200.72692 0 93700 -200.72719 -200.72719 -0.34253692 -0.78904455 -0.15908282 -0.079483375 -200.72719 0 93800 -200.7272 -200.7272 0.30900699 0.42586387 0.17978018 0.32137692 -200.7272 0 93900 -200.7272 -200.7272 0.16680359 0.27555299 0.016252325 0.20860545 -200.7272 0 94000 -200.7272 -200.7272 0.041520077 0.35297718 -0.090707274 -0.13770968 -200.7272 0 94100 -200.7272 -200.7272 0.0076602798 0.01412914 0.013075209 -0.0042235099 -200.7272 0 94200 -200.7272 -200.7272 0.00044019733 0.00087709464 5.1131269e-05 0.00039236608 -200.7272 0 94300 -200.7272 -200.7272 -0.0001818121 -0.00047171917 0.0001296463 -0.00020336342 -200.7272 0 94358 -200.7272 -200.7272 -3.1261341e-05 -5.5484083e-05 -7.9326072e-06 -3.0367334e-05 -200.7272 0 Loop time of 30.4177 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 = -200.726917787 -200.727200092 -200.727200092 Force two-norm initial, final = 0.328705 6.39298e-07 Force max component initial, final = 0.240015 2.24694e-07 Final line search alpha, max atom move = 1 2.24694e-07 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.072 | 28.072 | 28.072 | 0.0 | 92.29 Neigh | 0.54922 | 0.54922 | 0.54922 | 0.0 | 1.81 Comm | 0.48578 | 0.48578 | 0.48578 | 0.0 | 1.60 Output | 0.020789 | 0.020789 | 0.020789 | 0.0 | 0.07 Modify | 0.0017447 | 0.0017447 | 0.0017447 | 0.0 | 0.01 Other | | 1.288 | | | 4.23 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: 74870 ave 74870 max 74870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74870 Ave neighs/atom = 645.431 Neighbor list builds = 44 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94358 -200.73268 -200.73268 -1.4527707 -56.236658 61.078284 -9.1999384 -200.73268 0 94400 -200.73278 -200.73278 0.078665848 1.1351436 0.28068314 -1.1798292 -200.73278 0 94500 -200.73278 -200.73278 0.10820002 0.60514158 -0.27709284 -0.0034486895 -200.73278 0 94600 -200.73279 -200.73279 0.139405 -0.039255127 0.25585409 0.20161605 -200.73279 0 94700 -200.73279 -200.73279 0.086692414 0.138715 0.093558708 0.027803533 -200.73279 0 94800 -200.73279 -200.73279 0.032646643 0.01400062 0.017840618 0.066098691 -200.73279 0 94900 -200.73279 -200.73279 0.080758776 0.099840555 0.076805888 0.065629885 -200.73279 0 94949 -200.73279 -200.73279 0.0061865076 0.0073888973 0.005389157 0.0057814685 -200.73279 0 Loop time of 23.7791 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 = -200.732675432 -200.732785702 -200.732785702 Force two-norm initial, final = 0.338327 5.29658e-05 Force max component initial, final = 0.247283 2.99251e-05 Final line search alpha, max atom move = 1 2.99251e-05 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.467 | 22.467 | 22.467 | 0.0 | 94.48 Neigh | 0.14131 | 0.14131 | 0.14131 | 0.0 | 0.59 Comm | 0.29714 | 0.29714 | 0.29714 | 0.0 | 1.25 Output | 0.00031471 | 0.00031471 | 0.00031471 | 0.0 | 0.00 Modify | 0.0013678 | 0.0013678 | 0.0013678 | 0.0 | 0.01 Other | | 0.8723 | | | 3.67 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: 74810 ave 74810 max 74810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74810 Ave neighs/atom = 644.914 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 : 94949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94949 -200.7263 -200.7263 1.4150121 -0.82460176 -5.5296045 10.599242 -200.7263 0 95000 -200.72632 -200.72632 0.049820796 -0.067355145 -0.1264605 0.34327803 -200.72632 0 95100 -200.72632 -200.72632 -0.010769791 -0.012797492 -0.031758525 0.012246644 -200.72632 0 95200 -200.72632 -200.72632 -0.016473874 -0.020367313 -0.038174584 0.0091202761 -200.72632 0 95300 -200.72632 -200.72632 -0.00043833743 -0.00027167717 -0.0016706218 0.00062728664 -200.72632 0 95400 -200.72632 -200.72632 -5.1577446e-07 1.8364467e-06 1.5442291e-06 -4.9279991e-06 -200.72632 0 95500 -200.72632 -200.72632 -2.1630076e-06 -2.1367621e-06 -1.8963686e-06 -2.4558921e-06 -200.72632 0 95600 -200.72632 -200.72632 1.2881572e-10 6.3930258e-10 -9.1492867e-10 6.6207326e-10 -200.72632 0 95700 -200.72632 -200.72632 9.6597199e-11 2.4480941e-10 2.5612224e-10 -2.1114005e-10 -200.72632 0 95772 -200.72632 -200.72632 -5.8160285e-10 -1.2019424e-09 -3.1794432e-11 -5.1107168e-10 -200.72632 0 Loop time of 33.0374 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 = -200.726302316 -200.726323154 -200.726323154 Force two-norm initial, final = 0.0493666 5.9498e-12 Force max component initial, final = 0.0429118 4.86622e-12 Final line search alpha, max atom move = 1 4.86622e-12 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.197 | 31.197 | 31.197 | 0.0 | 94.43 Neigh | 0.064846 | 0.064846 | 0.064846 | 0.0 | 0.20 Comm | 0.57837 | 0.57837 | 0.57837 | 0.0 | 1.75 Output | 0.00042415 | 0.00042415 | 0.00042415 | 0.0 | 0.00 Modify | 0.0018682 | 0.0018682 | 0.0018682 | 0.0 | 0.01 Other | | 1.194 | | | 3.62 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: 74838 ave 74838 max 74838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74838 Ave neighs/atom = 645.155 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 : 95772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95772 -200.718 -200.718 2.575762 -65.328489 58.970497 14.085279 -200.718 0 95800 -200.71813 -200.71813 -0.078004399 -0.54328629 0.794524 -0.4852509 -200.71813 0 95900 -200.71813 -200.71813 0.014160661 0.0049728045 -0.0086398075 0.046148987 -200.71813 0 96000 -200.71813 -200.71813 -0.05556301 -0.091260251 -0.099708976 0.024280195 -200.71813 0 96100 -200.71813 -200.71813 0.0076738381 0.032207905 -0.033504501 0.02431811 -200.71813 0 96200 -200.71813 -200.71813 0.00053835991 -0.0021457663 0.003427698 0.00033314809 -200.71813 0 96300 -200.71813 -200.71813 -0.0027109401 0.00031670483 -0.0081836994 -0.00026582574 -200.71813 0 96342 -200.71813 -200.71813 -0.0012643907 0.00024159565 -0.0023461771 -0.0016885907 -200.71813 0 Loop time of 23.2075 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 = -200.717996453 -200.718133318 -200.718133318 Force two-norm initial, final = 0.361062 1.17963e-05 Force max component initial, final = 0.26449 9.49539e-06 Final line search alpha, max atom move = 1 9.49539e-06 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.574 | 21.574 | 21.574 | 0.0 | 92.96 Neigh | 0.24263 | 0.24263 | 0.24263 | 0.0 | 1.05 Comm | 0.41939 | 0.41939 | 0.41939 | 0.0 | 1.81 Output | 0.0003202 | 0.0003202 | 0.0003202 | 0.0 | 0.00 Modify | 0.001272 | 0.001272 | 0.001272 | 0.0 | 0.01 Other | | 0.9696 | | | 4.18 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: 74426 ave 74426 max 74426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74426 Ave neighs/atom = 641.603 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96342 -200.70093 -200.70093 5.2947036 -69.258337 55.77353 29.368918 -200.70093 0 96400 -200.70116 -200.70116 1.3577538 1.8071691 0.15350752 2.1125848 -200.70116 0 96500 -200.70117 -200.70117 0.35721996 -0.044659246 0.34485363 0.77146551 -200.70117 0 96600 -200.70117 -200.70117 -0.051056238 -0.18862493 -0.053388341 0.088844559 -200.70117 0 96700 -200.70117 -200.70117 0.012664897 0.14682998 0.057829053 -0.16666434 -200.70117 0 96800 -200.70117 -200.70117 -0.0075631887 0.0015768046 -0.012938869 -0.011327502 -200.70117 0 96900 -200.70117 -200.70117 0.009894245 0.010004166 0.002820727 0.016857842 -200.70117 0 97000 -200.70117 -200.70117 -0.00020167098 -8.1225247e-05 -0.00075082616 0.00022703847 -200.70117 0 97035 -200.70117 -200.70117 7.4792544e-05 7.9668446e-05 7.37984e-05 7.0910787e-05 -200.70117 0 Loop time of 28.8285 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 = -200.700928534 -200.701171376 -200.701171376 Force two-norm initial, final = 0.379941 6.87823e-07 Force max component initial, final = 0.280405 3.22703e-07 Final line search alpha, max atom move = 1 3.22703e-07 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.434 | 26.434 | 26.434 | 0.0 | 91.69 Neigh | 0.74498 | 0.74498 | 0.74498 | 0.0 | 2.58 Comm | 0.49577 | 0.49577 | 0.49577 | 0.0 | 1.72 Output | 0.00039411 | 0.00039411 | 0.00039411 | 0.0 | 0.00 Modify | 0.0015676 | 0.0015676 | 0.0015676 | 0.0 | 0.01 Other | | 1.152 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74238 ave 74238 max 74238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74238 Ave neighs/atom = 639.983 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 : 97035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97035 -200.67889 -200.67889 7.3536224 -67.299112 50.677494 38.682486 -200.67889 0 97100 -200.67921 -200.67921 0.44142794 0.28254162 -0.087349467 1.1290917 -200.67921 0 97200 -200.67921 -200.67921 0.046111407 0.0040937113 0.12038134 0.01385917 -200.67921 0 97300 -200.67921 -200.67921 -0.023507953 -0.082002341 -0.013469075 0.024947557 -200.67921 0 97400 -200.67921 -200.67921 0.025315915 0.031114615 0.011982573 0.032850558 -200.67921 0 97500 -200.67921 -200.67921 -0.010613341 0.014077404 0.004281336 -0.050198763 -200.67921 0 97587 -200.67921 -200.67921 -0.0017261915 -0.0039030495 -0.0037023633 0.0024268384 -200.67921 0 Loop time of 22.8389 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 = -200.678887825 -200.679214566 -200.679214566 Force two-norm initial, final = 0.376662 2.39477e-05 Force max component initial, final = 0.272485 1.58102e-05 Final line search alpha, max atom move = 1 1.58102e-05 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.054 | 21.054 | 21.054 | 0.0 | 92.18 Neigh | 0.49685 | 0.49685 | 0.49685 | 0.0 | 2.18 Comm | 0.40369 | 0.40369 | 0.40369 | 0.0 | 1.77 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.00 Modify | 0.0012953 | 0.0012953 | 0.0012953 | 0.0 | 0.01 Other | | 0.8829 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74186 ave 74186 max 74186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74186 Ave neighs/atom = 639.534 Neighbor list builds = 44 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97587 -200.65552 -200.65552 7.6809904 -61.497244 43.531448 41.008767 -200.65552 0 97600 -200.65579 -200.65579 6.0196649 -6.9438514 3.5437751 21.459071 -200.65579 0 97700 -200.65586 -200.65586 -0.22351334 0.34258178 -0.86570852 -0.14741328 -200.65586 0 97800 -200.65586 -200.65586 0.05811518 0.062959511 0.064770591 0.046615439 -200.65586 0 97900 -200.65586 -200.65586 0.055479487 0.12099236 0.069503872 -0.024057766 -200.65586 0 98000 -200.65586 -200.65586 -0.010926195 0.011761122 -0.10907664 0.06453693 -200.65586 0 98100 -200.65586 -200.65586 -0.0052758425 -0.021058387 0.0020349939 0.0031958653 -200.65586 0 98200 -200.65586 -200.65586 0.0043808835 0.0058122567 -0.0026085686 0.0099389625 -200.65586 0 98300 -200.65586 -200.65586 -0.0020328747 -0.0021657278 -0.0018287632 -0.002104133 -200.65586 0 98400 -200.65586 -200.65586 -3.2332055e-06 -3.8199254e-07 -8.7089482e-06 -6.086758e-07 -200.65586 0 98500 -200.65586 -200.65586 -7.6876513e-09 -2.4339238e-08 1.2535488e-09 2.2735691e-11 -200.65586 0 98598 -200.65586 -200.65586 -1.8508541e-10 -9.6820487e-11 4.0771006e-10 -8.661458e-10 -200.65586 0 Loop time of 41.4261 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 = -200.655519294 -200.655856809 -200.655856809 Force two-norm initial, final = 0.34895 5.19813e-12 Force max component initial, final = 0.249007 3.50671e-12 Final line search alpha, max atom move = 1 3.50671e-12 Iterations, force evaluations = 1011 2021 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.509 | 38.509 | 38.509 | 0.0 | 92.96 Neigh | 0.44473 | 0.44473 | 0.44473 | 0.0 | 1.07 Comm | 0.75482 | 0.75482 | 0.75482 | 0.0 | 1.82 Output | 0.020943 | 0.020943 | 0.020943 | 0.0 | 0.05 Modify | 0.00228 | 0.00228 | 0.00228 | 0.0 | 0.01 Other | | 1.694 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73946 ave 73946 max 73946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73946 Ave neighs/atom = 637.466 Neighbor list builds = 42 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98598 -200.63394 -200.63394 6.9522147 -52.319318 35.407371 37.768592 -200.63394 0 98600 -200.634 -200.634 3.0333677 5.4335984 3.875613 -0.20910822 -200.634 0 98700 -200.63421 -200.63421 -0.44611555 -0.48305954 -0.081646874 -0.77364024 -200.63421 0 98800 -200.63421 -200.63421 -0.067914875 -0.11706957 -0.026294985 -0.060380069 -200.63421 0 98900 -200.63421 -200.63421 0.017266979 0.098232358 -0.0065041306 -0.03992729 -200.63421 0 99000 -200.63421 -200.63421 -0.012823943 -0.014558713 0.00891743 -0.032830547 -200.63421 0 99100 -200.63421 -200.63421 -8.1782677e-05 7.3198584e-05 -0.0003648135 4.6266883e-05 -200.63421 0 99200 -200.63421 -200.63421 -4.6990878e-05 -7.3364401e-05 0.0001976974 -0.00026530564 -200.63421 0 99300 -200.63421 -200.63421 6.5116702e-06 1.5548714e-05 -3.0104762e-06 6.9967732e-06 -200.63421 0 99400 -200.63421 -200.63421 5.6432021e-07 -2.986146e-07 1.0871939e-06 9.043813e-07 -200.63421 0 99500 -200.63421 -200.63421 4.602274e-09 3.4216443e-09 6.1503698e-09 4.2348079e-09 -200.63421 0 99600 -200.63421 -200.63421 -7.3749662e-10 -6.7650885e-11 -8.2506748e-10 -1.3197715e-09 -200.63421 0 99612 -200.63421 -200.63421 -2.9079413e-10 -2.7730583e-09 3.4468108e-10 1.5559948e-09 -200.63421 0 Loop time of 41.5044 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 = -200.633936111 -200.634210244 -200.634210244 Force two-norm initial, final = 0.299648 1.3414e-11 Force max component initial, final = 0.211856 1.12328e-11 Final line search alpha, max atom move = 1 1.12328e-11 Iterations, force evaluations = 1014 2027 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.378 | 38.378 | 38.378 | 0.0 | 92.47 Neigh | 0.47823 | 0.47823 | 0.47823 | 0.0 | 1.15 Comm | 0.68131 | 0.68131 | 0.68131 | 0.0 | 1.64 Output | 0.021043 | 0.021043 | 0.021043 | 0.0 | 0.05 Modify | 0.022801 | 0.022801 | 0.022801 | 0.0 | 0.05 Other | | 1.923 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74170 ave 74170 max 74170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74170 Ave neighs/atom = 639.397 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 : 99612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99612 -200.61657 -200.61657 5.704019 -39.633823 26.01549 30.73039 -200.61657 0 99700 -200.61674 -200.61674 0.30873995 -0.12223355 1.044063 0.0043903721 -200.61674 0 99800 -200.61674 -200.61674 -0.1367027 0.26495488 -0.34805706 -0.32700591 -200.61674 0 99900 -200.61674 -200.61674 0.014626556 0.051807153 -0.13748696 0.12955947 -200.61674 0 100000 -200.61674 -200.61674 0.070658327 0.12387172 0.028287279 0.059815988 -200.61674 0 100100 -200.61674 -200.61674 -0.015625648 -0.041323218 -0.067146927 0.061593201 -200.61674 0 100200 -200.61674 -200.61674 0.00058273688 0.0026004976 0.0015116901 -0.0023639771 -200.61674 0 100300 -200.61674 -200.61674 0.0039312653 0.0066116016 0.0041576658 0.0010245287 -200.61674 0 100400 -200.61674 -200.61674 -0.00050274719 -0.00050615065 -0.00025164166 -0.00075044924 -200.61674 0 100500 -200.61674 -200.61674 -9.9215591e-05 -5.9233741e-05 -0.00024093699 2.5239577e-06 -200.61674 0 100590 -200.61674 -200.61674 1.4012658e-06 -5.2171742e-06 3.4592119e-06 5.9617596e-06 -200.61674 0 Loop time of 40.1498 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 = -200.616567124 -200.616741007 -200.616741007 Force two-norm initial, final = 0.230156 3.50678e-08 Force max component initial, final = 0.160498 2.41406e-08 Final line search alpha, max atom move = 1 2.41406e-08 Iterations, force evaluations = 978 1955 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.282 | 37.282 | 37.282 | 0.0 | 92.86 Neigh | 0.51054 | 0.51054 | 0.51054 | 0.0 | 1.27 Comm | 0.65409 | 0.65409 | 0.65409 | 0.0 | 1.63 Output | 0.0005734 | 0.0005734 | 0.0005734 | 0.0 | 0.00 Modify | 0.0022633 | 0.0022633 | 0.0022633 | 0.0 | 0.01 Other | | 1.701 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74154 ave 74154 max 74154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74154 Ave neighs/atom = 639.259 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 100590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100590 -200.60515 -200.60515 4.1380022 -24.641171 16.412506 20.642672 -200.60515 0 100600 -200.60521 -200.60521 -0.18566831 2.0179683 -2.2154022 -0.359571 -200.60521 0 100700 -200.60523 -200.60523 0.18609856 0.40534945 0.10062236 0.05232386 -200.60523 0 100800 -200.60523 -200.60523 0.12428556 0.35958165 0.25155183 -0.2382768 -200.60523 0 100900 -200.60523 -200.60523 -0.096893721 -0.035888463 0.038769534 -0.29356223 -200.60523 0 101000 -200.60523 -200.60523 0.088154395 0.06715459 0.13038659 0.066922004 -200.60523 0 101100 -200.60523 -200.60523 0.0054052123 -0.011264328 0.008841107 0.018638858 -200.60523 0 101200 -200.60523 -200.60523 0.013077046 0.025581776 0.01336881 0.00028055006 -200.60523 0 101300 -200.60523 -200.60523 0.0011353863 0.0014618451 0.00089952345 0.0010447903 -200.60523 0 101400 -200.60523 -200.60523 0.0052488629 0.00705256 0.0028003793 0.0058936494 -200.60523 0 101500 -200.60523 -200.60523 -0.00065104604 -0.00033311116 -0.0003976673 -0.0012223597 -200.60523 0 101600 -200.60523 -200.60523 -0.00013280145 0.00021314755 0.00024089182 -0.00085244372 -200.60523 0 101700 -200.60523 -200.60523 -5.8012912e-05 4.2512269e-05 -0.0002409643 2.441329e-05 -200.60523 0 101800 -200.60523 -200.60523 2.4538479e-06 7.0627928e-07 1.0996319e-06 5.5556327e-06 -200.60523 0 101900 -200.60523 -200.60523 -4.9460365e-09 -2.3511299e-09 9.6028087e-09 -2.2089788e-08 -200.60523 0 101935 -200.60523 -200.60523 -4.5760213e-13 1.1023228e-08 -1.5506592e-09 -9.4739413e-09 -200.60523 0 Loop time of 54.5752 on 1 procs for 1345 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.605152103 -200.605228788 -200.605228788 Force two-norm initial, final = 0.147113 5.9319e-11 Force max component initial, final = 0.09979 4.46487e-11 Final line search alpha, max atom move = 1 4.46487e-11 Iterations, force evaluations = 1345 2689 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.467 | 51.467 | 51.467 | 0.0 | 94.31 Neigh | 0.17784 | 0.17784 | 0.17784 | 0.0 | 0.33 Comm | 0.71743 | 0.71743 | 0.71743 | 0.0 | 1.31 Output | 0.00076151 | 0.00076151 | 0.00076151 | 0.0 | 0.00 Modify | 0.0032275 | 0.0032275 | 0.0032275 | 0.0 | 0.01 Other | | 2.208 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9394 ave 9394 max 9394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74118 ave 74118 max 74118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74118 Ave neighs/atom = 638.948 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 : 101935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101935 -200.60073 -200.60073 1.6518924 -9.5253336 6.2026903 8.2783206 -200.60073 0 102000 -200.60074 -200.60074 0.072659149 -0.063126994 -0.0083883577 0.2894928 -200.60074 0 102100 -200.60074 -200.60074 0.02363817 0.035707758 0.016468063 0.018738688 -200.60074 0 102200 -200.60074 -200.60074 0.021358412 0.006610289 0.027585691 0.029879257 -200.60074 0 102300 -200.60074 -200.60074 0.0015800823 0.0084331592 -0.0032573067 -0.00043560546 -200.60074 0 102400 -200.60074 -200.60074 3.3633521e-07 2.2544863e-06 2.0926852e-06 -3.338166e-06 -200.60074 0 102430 -200.60074 -200.60074 1.8339673e-08 8.3168568e-07 -9.5044597e-07 1.737793e-07 -200.60074 0 Loop time of 20.1796 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 = -200.600725816 -200.600739373 -200.600739373 Force two-norm initial, final = 0.0573849 5.30663e-09 Force max component initial, final = 0.0385762 3.84909e-09 Final line search alpha, max atom move = 1 3.84909e-09 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.92 | 18.92 | 18.92 | 0.0 | 93.76 Neigh | 0.093454 | 0.093454 | 0.093454 | 0.0 | 0.46 Comm | 0.35234 | 0.35234 | 0.35234 | 0.0 | 1.75 Output | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 0.00 Modify | 0.0011678 | 0.0011678 | 0.0011678 | 0.0 | 0.01 Other | | 0.8127 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73902 ave 73902 max 73902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73902 Ave neighs/atom = 637.086 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 : 102430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102430 -200.60368 -200.60368 -0.78986605 6.2433683 -4.0653843 -4.5475822 -200.60368 0 102500 -200.60368 -200.60368 0.013663132 0.0029617298 0.052221063 -0.014193398 -200.60368 0 102600 -200.60368 -200.60368 0.037037364 0.15641291 0.027138446 -0.072439268 -200.60368 0 102700 -200.60368 -200.60368 0.025992997 0.008652878 0.02791235 0.041413763 -200.60368 0 102800 -200.60368 -200.60368 0.015026774 -0.037951137 0.063120014 0.019911444 -200.60368 0 102900 -200.60368 -200.60368 -0.0021926698 0.0022940862 -0.0044029031 -0.0044691925 -200.60368 0 103000 -200.60368 -200.60368 0.0049226573 0.0058741045 0.0055782945 0.0033155728 -200.60368 0 103100 -200.60368 -200.60368 -0.0019141631 -0.0011020263 -0.0044894521 -0.00015101085 -200.60368 0 103200 -200.60368 -200.60368 0.00046426364 -0.0063656579 -0.0069406336 0.014699082 -200.60368 0 103300 -200.60368 -200.60368 0.00097098009 0.0010885149 0.0011653197 0.00065910566 -200.60368 0 103400 -200.60368 -200.60368 -2.170863e-06 4.3717533e-06 9.4768354e-07 -1.1832026e-05 -200.60368 0 103500 -200.60368 -200.60368 -2.4916175e-08 -3.6728889e-06 -3.5040709e-06 7.1022113e-06 -200.60368 0 103600 -200.60368 -200.60368 -1.6380567e-08 -9.0726303e-09 -5.3040601e-08 1.2971531e-08 -200.60368 0 103700 -200.60368 -200.60368 1.3239299e-09 1.1924265e-09 -1.6983747e-10 2.9492008e-09 -200.60368 0 103745 -200.60368 -200.60368 -1.5883588e-10 3.9364158e-10 -2.4021662e-10 -6.299326e-10 -200.60368 0 Loop time of 53.2445 on 1 procs for 1315 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.603677273 -200.603683718 -200.603683718 Force two-norm initial, final = 0.0357055 3.56204e-12 Force max component initial, final = 0.0252851 2.5512e-12 Final line search alpha, max atom move = 1 2.5512e-12 Iterations, force evaluations = 1315 2629 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.374 | 50.374 | 50.374 | 0.0 | 94.61 Neigh | 0.077242 | 0.077242 | 0.077242 | 0.0 | 0.15 Comm | 0.81865 | 0.81865 | 0.81865 | 0.0 | 1.54 Output | 0.00068545 | 0.00068545 | 0.00068545 | 0.0 | 0.00 Modify | 0.0031044 | 0.0031044 | 0.0031044 | 0.0 | 0.01 Other | | 1.971 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74154 ave 74154 max 74154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74154 Ave neighs/atom = 639.259 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 : 103745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103745 -200.61373 -200.61373 -3.4359662 21.372169 -14.184411 -17.495657 -200.61373 0 103800 -200.61378 -200.61378 0.096002807 0.023750594 0.31600138 -0.051743556 -200.61378 0 103900 -200.61378 -200.61378 0.14901478 -0.0080332607 0.18159992 0.27347767 -200.61378 0 104000 -200.61378 -200.61378 -0.19873591 -0.36246159 -0.045604332 -0.18814181 -200.61378 0 104100 -200.61378 -200.61378 -0.0070818592 -0.0097589969 -0.0083485152 -0.0031380654 -200.61378 0 104200 -200.61378 -200.61378 -0.0018338085 -0.00066834988 -0.0024688487 -0.0023642271 -200.61378 0 104300 -200.61378 -200.61378 -0.0010972809 0.00079864769 -0.0022513471 -0.0018391432 -200.61378 0 104360 -200.61378 -200.61378 -0.0026978738 -0.0022952823 -0.0023218204 -0.0034765186 -200.61378 0 Loop time of 25.1956 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 = -200.613726711 -200.613784071 -200.613784071 Force two-norm initial, final = 0.126571 1.9366e-05 Force max component initial, final = 0.0865548 1.40801e-05 Final line search alpha, max atom move = 1 1.40801e-05 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.801 | 23.801 | 23.801 | 0.0 | 94.47 Neigh | 0.19468 | 0.19468 | 0.19468 | 0.0 | 0.77 Comm | 0.40288 | 0.40288 | 0.40288 | 0.0 | 1.60 Output | 0.00035 | 0.00035 | 0.00035 | 0.0 | 0.00 Modify | 0.0014422 | 0.0014422 | 0.0014422 | 0.0 | 0.01 Other | | 0.795 | | | 3.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74142 ave 74142 max 74142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74142 Ave neighs/atom = 639.155 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 104360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104360 -200.62996 -200.62996 -5.3039216 35.942445 -23.783287 -28.070923 -200.62996 0 104400 -200.6301 -200.6301 0.2874036 0.32174814 0.51010616 0.030356495 -200.6301 0 104500 -200.63011 -200.63011 0.077836693 0.26061689 0.10824199 -0.1353488 -200.63011 0 104600 -200.63011 -200.63011 -0.13068428 -0.087614524 -0.14022268 -0.16421563 -200.63011 0 104700 -200.63011 -200.63011 -0.12509391 -0.063613214 -0.2523667 -0.059301811 -200.63011 0 104800 -200.63011 -200.63011 0.0043727699 0.0062695255 -0.0051321518 0.011980936 -200.63011 0 104900 -200.63011 -200.63011 -0.0056526487 -0.0018800559 -0.022612363 0.0075344728 -200.63011 0 105000 -200.63011 -200.63011 0.00042801747 0.0013068927 0.00091690229 -0.00093974255 -200.63011 0 105100 -200.63011 -200.63011 -1.9846785e-06 -0.00025237408 -0.00020995441 0.00045637446 -200.63011 0 105200 -200.63011 -200.63011 -1.7318501e-08 -3.3396745e-09 -1.8538817e-08 -3.0077012e-08 -200.63011 0 105234 -200.63011 -200.63011 3.0736084e-09 1.1618829e-08 1.0916521e-08 -1.3314525e-08 -200.63011 0 Loop time of 35.7401 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 = -200.629960202 -200.630108035 -200.630108035 Force two-norm initial, final = 0.209557 8.55192e-11 Force max component initial, final = 0.145559 5.39244e-11 Final line search alpha, max atom move = 1 5.39244e-11 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.296 | 33.296 | 33.296 | 0.0 | 93.16 Neigh | 0.28069 | 0.28069 | 0.28069 | 0.0 | 0.79 Comm | 0.68045 | 0.68045 | 0.68045 | 0.0 | 1.90 Output | 0.020888 | 0.020888 | 0.020888 | 0.0 | 0.06 Modify | 0.022454 | 0.022454 | 0.022454 | 0.0 | 0.06 Other | | 1.44 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9370 ave 9370 max 9370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74114 ave 74114 max 74114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74114 Ave neighs/atom = 638.914 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 : 105234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105234 -200.65078 -200.65078 -6.7537618 48.556721 -32.889023 -35.928984 -200.65078 0 105300 -200.65103 -200.65103 -0.062601166 -0.070270689 -0.018085507 -0.099447303 -200.65103 0 105400 -200.65103 -200.65103 -0.057351783 0.051906218 -0.017115136 -0.20684643 -200.65103 0 105500 -200.65103 -200.65103 0.054410082 0.10064375 0.079434383 -0.016847889 -200.65103 0 105600 -200.65103 -200.65103 -0.00014513545 -0.0048612095 -0.0057399994 0.010165803 -200.65103 0 105700 -200.65103 -200.65103 0.0017265938 -0.0018017567 0.002746389 0.004235149 -200.65103 0 105800 -200.65103 -200.65103 0.003580411 0.0068011705 0.0028452962 0.0010947664 -200.65103 0 105900 -200.65103 -200.65103 0.0043882185 0.0061165096 0.0035847813 0.0034633645 -200.65103 0 106000 -200.65103 -200.65103 -0.00047240636 -0.00032749319 -0.00071272017 -0.00037700571 -200.65103 0 106100 -200.65103 -200.65103 -0.00047620233 -0.00090920404 -0.000751439 0.00023203605 -200.65103 0 106200 -200.65103 -200.65103 5.7544333e-08 -3.318639e-05 1.1564278e-05 2.1794745e-05 -200.65103 0 106299 -200.65103 -200.65103 5.3033453e-06 8.9008724e-06 1.6616343e-06 5.3475292e-06 -200.65103 0 Loop time of 43.7063 on 1 procs for 1065 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.650782246 -200.651030107 -200.651030107 Force two-norm initial, final = 0.280052 4.27654e-08 Force max component initial, final = 0.196635 3.60329e-08 Final line search alpha, max atom move = 1 3.60329e-08 Iterations, force evaluations = 1065 2129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.873 | 40.873 | 40.873 | 0.0 | 93.52 Neigh | 0.47022 | 0.47022 | 0.47022 | 0.0 | 1.08 Comm | 0.64703 | 0.64703 | 0.64703 | 0.0 | 1.48 Output | 0.00055313 | 0.00055313 | 0.00055313 | 0.0 | 0.00 Modify | 0.022795 | 0.022795 | 0.022795 | 0.0 | 0.05 Other | | 1.692 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73918 ave 73918 max 73918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73918 Ave neighs/atom = 637.224 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 : 106299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106299 -200.67391 -200.67391 -7.7823467 58.175051 -41.422932 -40.099159 -200.67391 0 106300 -200.67398 -200.67398 8.1718384 9.9665538 -1.3236653 15.872627 -200.67398 0 106400 -200.67422 -200.67422 -0.93748487 -3.8604703 -1.7572227 2.8052384 -200.67422 0 106500 -200.67423 -200.67423 0.0761521 0.11539832 0.089015095 0.024042884 -200.67423 0 106600 -200.67423 -200.67423 0.043567286 -9.6509724e-05 0.074440279 0.056358089 -200.67423 0 106700 -200.67423 -200.67423 -0.022829372 -0.047148512 0.0063226807 -0.027662284 -200.67423 0 106800 -200.67423 -200.67423 -0.0062045222 -0.021309024 -0.0016801637 0.0043756209 -200.67423 0 106900 -200.67423 -200.67423 0.035149676 0.067147354 0.024580785 0.013720888 -200.67423 0 107000 -200.67423 -200.67423 0.006516951 0.0034366313 0.0066044347 0.009509787 -200.67423 0 107100 -200.67423 -200.67423 -0.0016362627 -0.0046172941 0.00079886712 -0.0010903612 -200.67423 0 107200 -200.67423 -200.67423 -0.00017466101 0.0015522847 -0.0020113447 -6.492302e-05 -200.67423 0 107300 -200.67423 -200.67423 -2.9212009e-05 -3.5310271e-05 -2.0632533e-05 -3.1693224e-05 -200.67423 0 107380 -200.67423 -200.67423 8.8652969e-08 1.9984078e-06 1.604021e-06 -3.3364699e-06 -200.67423 0 Loop time of 44.3655 on 1 procs for 1081 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.673906382 -200.674225978 -200.674225978 Force two-norm initial, final = 0.333232 1.10657e-07 Force max component initial, final = 0.235572 2.6256e-08 Final line search alpha, max atom move = 0.5 1.3128e-08 Iterations, force evaluations = 1081 2160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.512 | 41.512 | 41.512 | 0.0 | 93.57 Neigh | 0.60737 | 0.60737 | 0.60737 | 0.0 | 1.37 Comm | 0.62407 | 0.62407 | 0.62407 | 0.0 | 1.41 Output | 0.0006187 | 0.0006187 | 0.0006187 | 0.0 | 0.00 Modify | 0.0024567 | 0.0024567 | 0.0024567 | 0.0 | 0.01 Other | | 1.619 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74126 ave 74126 max 74126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74126 Ave neighs/atom = 639.017 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 107380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107380 -200.6964 -200.6964 -7.3378337 65.001481 -48.522123 -38.49286 -200.6964 0 107400 -200.69669 -200.69669 -2.7747008 -3.004031 -2.0842173 -3.235854 -200.69669 0 107500 -200.69672 -200.69672 1.1871016 1.3386167 0.43252569 1.7901625 -200.69672 0 107600 -200.69672 -200.69672 -0.03650525 -0.030984941 -0.044424923 -0.034105886 -200.69672 0 107700 -200.69672 -200.69672 -0.0073612927 -0.0072121589 -0.0084594813 -0.0064122379 -200.69672 0 107800 -200.69672 -200.69672 0.0012216313 -0.0008481974 -0.0038035585 0.0083166498 -200.69672 0 107900 -200.69672 -200.69672 8.5741265e-06 5.5677434e-06 -5.11061e-05 7.1260736e-05 -200.69672 0 108000 -200.69672 -200.69672 3.7871855e-05 -2.0614481e-05 8.7916171e-05 4.6313874e-05 -200.69672 0 108100 -200.69672 -200.69672 -3.0667898e-07 -1.397219e-06 -8.2937488e-07 1.306557e-06 -200.69672 0 108200 -200.69672 -200.69672 5.6243596e-10 5.3708865e-10 -3.961563e-11 1.1898349e-09 -200.69672 0 108251 -200.69672 -200.69672 -8.5591171e-11 3.3105329e-10 9.2138222e-12 -5.9704062e-10 -200.69672 0 Loop time of 35.8243 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 = -200.696396162 -200.696722698 -200.696722698 Force two-norm initial, final = 0.364903 4.10702e-12 Force max component initial, final = 0.2632 2.41774e-12 Final line search alpha, max atom move = 1 2.41774e-12 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.175 | 33.175 | 33.175 | 0.0 | 92.61 Neigh | 0.57969 | 0.57969 | 0.57969 | 0.0 | 1.62 Comm | 0.53358 | 0.53358 | 0.53358 | 0.0 | 1.49 Output | 0.020887 | 0.020887 | 0.020887 | 0.0 | 0.06 Modify | 0.0020905 | 0.0020905 | 0.0020905 | 0.0 | 0.01 Other | | 1.513 | | | 4.22 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: 74154 ave 74154 max 74154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74154 Ave neighs/atom = 639.259 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 : 108251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108251 -200.71475 -200.71475 -6.1886954 67.131364 -54.160685 -31.536765 -200.71475 0 108300 -200.715 -200.715 2.0585195 1.3914692 1.2150212 3.5690679 -200.715 0 108400 -200.71501 -200.71501 0.049118935 0.080812189 0.1249744 -0.058429783 -200.71501 0 108500 -200.71501 -200.71501 -0.068642829 -0.086341744 -0.1032516 -0.016335142 -200.71501 0 108600 -200.71501 -200.71501 0.0057819938 -0.012000054 0.015078814 0.014267221 -200.71501 0 108700 -200.71501 -200.71501 0.0018306149 -0.0010519858 0.0013384825 0.005205348 -200.71501 0 108800 -200.71501 -200.71501 0.00034239992 0.00044211502 0.00032852344 0.00025656132 -200.71501 0 108900 -200.71501 -200.71501 -2.7555635e-05 6.4331504e-05 -1.4855712e-05 -0.0001321427 -200.71501 0 109000 -200.71501 -200.71501 -2.4391964e-07 -8.9475841e-06 8.4083644e-06 -1.9253917e-07 -200.71501 0 109087 -200.71501 -200.71501 9.4874694e-09 1.0417959e-07 -2.7963862e-08 -4.7753316e-08 -200.71501 0 Loop time of 35.7706 on 1 procs for 836 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 = -200.714751771 -200.715010525 -200.715010525 Force two-norm initial, final = 0.372737 4.80879e-10 Force max component initial, final = 0.27181 4.21617e-10 Final line search alpha, max atom move = 1 4.21617e-10 Iterations, force evaluations = 836 1671 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.731 | 33.731 | 33.731 | 0.0 | 94.30 Neigh | 0.30819 | 0.30819 | 0.30819 | 0.0 | 0.86 Comm | 0.48347 | 0.48347 | 0.48347 | 0.0 | 1.35 Output | 0.00047803 | 0.00047803 | 0.00047803 | 0.0 | 0.00 Modify | 0.0020022 | 0.0020022 | 0.0020022 | 0.0 | 0.01 Other | | 1.246 | | | 3.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74306 ave 74306 max 74306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74306 Ave neighs/atom = 640.569 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 : 109087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109087 -200.72515 -200.72515 -3.5757781 65.272432 -58.055507 -17.94426 -200.72515 0 109100 -200.72529 -200.72529 -0.47626354 0.85572421 -2.4633487 0.17883389 -200.72529 0 109200 -200.7253 -200.7253 -0.4093122 -0.51232665 -0.26328829 -0.45232166 -200.7253 0 109300 -200.7253 -200.7253 0.048131324 -0.057252096 0.048676577 0.15296949 -200.7253 0 109400 -200.7253 -200.7253 0.021512449 -0.02481507 0.054047551 0.035304867 -200.7253 0 109500 -200.7253 -200.7253 0.012100958 0.022227057 0.0067441538 0.0073316634 -200.7253 0 109600 -200.7253 -200.7253 -0.0042421224 -0.0045904098 -0.0018042648 -0.0063316926 -200.7253 0 109700 -200.7253 -200.7253 -0.00096393034 -0.0024409989 -0.0025253445 0.0020745523 -200.7253 0 109793 -200.7253 -200.7253 -4.5271939e-07 2.5189674e-06 -3.9073841e-06 3.0258549e-08 -200.7253 0 Loop time of 30.3897 on 1 procs for 706 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.725148175 -200.725302789 -200.725302789 Force two-norm initial, final = 0.36137 1.67472e-07 Force max component initial, final = 0.264269 2.95212e-08 Final line search alpha, max atom move = 0.5 1.47606e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.536 | 28.536 | 28.536 | 0.0 | 93.90 Neigh | 0.32878 | 0.32878 | 0.32878 | 0.0 | 1.08 Comm | 0.40351 | 0.40351 | 0.40351 | 0.0 | 1.33 Output | 0.00046039 | 0.00046039 | 0.00046039 | 0.0 | 0.00 Modify | 0.00193 | 0.00193 | 0.00193 | 0.0 | 0.01 Other | | 1.119 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74714 ave 74714 max 74714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74714 Ave neighs/atom = 644.086 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 : 109793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109793 -200.72394 -200.72394 0.77956912 59.16034 -59.452016 2.6303831 -200.72394 0 109800 -200.72404 -200.72404 0.027208737 0.13148231 0.16520064 -0.21505674 -200.72404 0 109900 -200.72404 -200.72404 0.0070566476 0.01852399 0.16256667 -0.15992072 -200.72404 0 110000 -200.72404 -200.72404 -0.027889574 0.27219393 -0.39681377 0.040951113 -200.72404 0 110100 -200.72404 -200.72404 -0.004674264 0.027174749 -0.1258316 0.084634062 -200.72404 0 110200 -200.72404 -200.72404 0.0038021323 0.036015493 0.037309991 -0.061919087 -200.72404 0 110300 -200.72404 -200.72404 5.7994143e-05 -0.00034851589 -6.5593284e-06 0.00052905764 -200.72404 0 110400 -200.72404 -200.72404 -6.9105832e-07 -5.5064151e-06 1.4384071e-06 1.9948331e-06 -200.72404 0 110460 -200.72404 -200.72404 2.1294845e-08 3.5417047e-09 4.3978327e-08 1.6364503e-08 -200.72404 0 Loop time of 26.8684 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 = -200.72394406 -200.724041823 -200.724041823 Force two-norm initial, final = 0.339778 1.92191e-10 Force max component initial, final = 0.240698 1.78119e-10 Final line search alpha, max atom move = 1 1.78119e-10 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.154 | 25.154 | 25.154 | 0.0 | 93.62 Neigh | 0.065085 | 0.065085 | 0.065085 | 0.0 | 0.24 Comm | 0.57346 | 0.57346 | 0.57346 | 0.0 | 2.13 Output | 0.00038028 | 0.00038028 | 0.00038028 | 0.0 | 0.00 Modify | 0.021964 | 0.021964 | 0.021964 | 0.0 | 0.08 Other | | 1.053 | | | 3.92 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: 74718 ave 74718 max 74718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74718 Ave neighs/atom = 644.121 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 110460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110460 -200.70823 -200.70823 5.1340701 47.18052 -59.082469 27.304159 -200.70823 0 110500 -200.70842 -200.70842 -2.7466244 -2.2365544 -2.9785271 -3.0247919 -200.70842 0 110600 -200.70843 -200.70843 0.17445537 0.16532599 0.19592253 0.16211758 -200.70843 0 110700 -200.70843 -200.70843 0.015861405 -0.0042596247 0.026274767 0.025569072 -200.70843 0 110800 -200.70843 -200.70843 -0.0036897535 -0.0032847354 -0.0052492975 -0.0025352276 -200.70843 0 110900 -200.70843 -200.70843 -6.9764956e-05 -0.0003052331 -0.00021866372 0.00031460195 -200.70843 0 111000 -200.70843 -200.70843 -0.00027251949 -0.0003395707 -0.00051913986 4.1152093e-05 -200.70843 0 111019 -200.70843 -200.70843 0.00016322024 8.3240217e-05 -0.00010900078 0.00051542127 -200.70843 0 Loop time of 23.0781 on 1 procs for 559 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 = -200.708227472 -200.7084309 -200.7084309 Force two-norm initial, final = 0.326294 2.1642e-06 Force max component initial, final = 0.239203 2.08661e-06 Final line search alpha, max atom move = 1 2.08661e-06 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.452 | 21.452 | 21.452 | 0.0 | 92.95 Neigh | 0.37313 | 0.37313 | 0.37313 | 0.0 | 1.62 Comm | 0.32253 | 0.32253 | 0.32253 | 0.0 | 1.40 Output | 0.00033164 | 0.00033164 | 0.00033164 | 0.0 | 0.00 Modify | 0.0012259 | 0.0012259 | 0.0012259 | 0.0 | 0.01 Other | | 0.9294 | | | 4.03 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: 74858 ave 74858 max 74858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74858 Ave neighs/atom = 645.328 Neighbor list builds = 40 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 111019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111019 -200.67648 -200.67648 10.546962 31.9274 -56.170466 55.883953 -200.67648 0 111100 -200.677 -200.677 -0.61327181 -1.8085101 0.53623918 -0.56754451 -200.677 0 111200 -200.67704 -200.67704 -0.051851972 -0.0059591813 -0.084326209 -0.065270524 -200.67704 0 111300 -200.67704 -200.67704 -0.110464 -0.15139516 -0.066068626 -0.11392821 -200.67704 0 111400 -200.67704 -200.67704 0.11254863 0.017217363 0.1244737 0.19595483 -200.67704 0 111500 -200.67704 -200.67704 -0.0011046475 -0.019760989 0.09008648 -0.073639434 -200.67704 0 111600 -200.67704 -200.67704 -0.0041815221 -0.0029579299 -0.0058925948 -0.0036940416 -200.67704 0 111673 -200.67704 -200.67704 -0.00079288454 -8.0881182e-06 0.0015522973 -0.0039228628 -200.67704 0 Loop time of 27.0187 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 = -200.676475708 -200.677036638 -200.677036638 Force two-norm initial, final = 0.348914 1.71527e-05 Force max component initial, final = 0.227423 1.58807e-05 Final line search alpha, max atom move = 1 1.58807e-05 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.021 | 25.021 | 25.021 | 0.0 | 92.61 Neigh | 0.44944 | 0.44944 | 0.44944 | 0.0 | 1.66 Comm | 0.53698 | 0.53698 | 0.53698 | 0.0 | 1.99 Output | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.00 Modify | 0.021806 | 0.021806 | 0.021806 | 0.0 | 0.08 Other | | 0.9888 | | | 3.66 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: 74910 ave 74910 max 74910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74910 Ave neighs/atom = 645.776 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 : 111673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111673 -200.62895 -200.62895 15.842548 14.296534 -51.594147 84.825257 -200.62895 0 111700 -200.63001 -200.63001 -2.845496 -2.9006552 -2.1352897 -3.5005431 -200.63001 0 111800 -200.63011 -200.63011 -1.2474904 -0.51112868 -0.8094975 -2.4218449 -200.63011 0 111900 -200.63011 -200.63011 -0.069318662 0.10363407 0.37944834 -0.6910384 -200.63011 0 112000 -200.63012 -200.63012 0.43956584 0.19755465 0.38494826 0.7361946 -200.63012 0 112100 -200.63012 -200.63012 -0.052280339 -0.1357292 -0.24462128 0.22350947 -200.63012 0 112200 -200.63012 -200.63012 0.15413501 0.15590501 0.16151608 0.14498393 -200.63012 0 112300 -200.63012 -200.63012 0.027787134 0.042262994 0.02924222 0.011856187 -200.63012 0 112400 -200.63012 -200.63012 -0.00029277288 0.00025611938 -0.010047781 0.0089133431 -200.63012 0 112454 -200.63012 -200.63012 -0.0083886911 -0.013691579 -0.0085292498 -0.0029452443 -200.63012 0 Loop time of 32.8106 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 = -200.628950344 -200.630118415 -200.630118415 Force two-norm initial, final = 0.411991 6.64912e-05 Force max component initial, final = 0.343471 5.54436e-05 Final line search alpha, max atom move = 1 5.54436e-05 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.216 | 30.216 | 30.216 | 0.0 | 92.09 Neigh | 1.0336 | 1.0336 | 1.0336 | 0.0 | 3.15 Comm | 0.54225 | 0.54225 | 0.54225 | 0.0 | 1.65 Output | 0.00042391 | 0.00042391 | 0.00042391 | 0.0 | 0.00 Modify | 0.0017269 | 0.0017269 | 0.0017269 | 0.0 | 0.01 Other | | 1.017 | | | 3.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74898 ave 74898 max 74898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74898 Ave neighs/atom = 645.672 Neighbor list builds = 100 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 112454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112454 -200.56769 -200.56769 20.403589 -4.0005873 -45.919489 111.13084 -200.56769 0 112500 -200.56951 -200.56951 -0.32049119 -0.83424536 0.7175225 -0.84475073 -200.56951 0 112600 -200.56959 -200.56959 0.26274652 0.58730351 0.41897315 -0.21803708 -200.56959 0 112700 -200.5696 -200.5696 0.026345784 0.1798362 0.053777364 -0.15457621 -200.5696 0 112800 -200.5696 -200.5696 0.28533344 0.3737496 0.33999114 0.14225958 -200.5696 0 112900 -200.5696 -200.5696 0.031431275 0.0087428127 0.11851637 -0.032965357 -200.5696 0 113000 -200.5696 -200.5696 0.064441713 -0.018344749 0.12416929 0.087500595 -200.5696 0 113100 -200.5696 -200.5696 0.015049125 -0.0048508704 0.020088207 0.029910039 -200.5696 0 113200 -200.5696 -200.5696 0.0066861188 -0.00072340629 0.0093501343 0.011431628 -200.5696 0 113216 -200.5696 -200.5696 0.00018425413 0.0035083329 -1.7811016e-05 -0.0029377595 -200.5696 0 Loop time of 31.7748 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 = -200.567687537 -200.569599018 -200.569599018 Force two-norm initial, final = 0.495442 1.8861e-05 Force max component initial, final = 0.450047 1.42111e-05 Final line search alpha, max atom move = 1 1.42111e-05 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.962 | 28.962 | 28.962 | 0.0 | 91.15 Neigh | 1.0586 | 1.0586 | 1.0586 | 0.0 | 3.33 Comm | 0.52148 | 0.52148 | 0.52148 | 0.0 | 1.64 Output | 0.00050879 | 0.00050879 | 0.00050879 | 0.0 | 0.00 Modify | 0.0017385 | 0.0017385 | 0.0017385 | 0.0 | 0.01 Other | | 1.23 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74910 ave 74910 max 74910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74910 Ave neighs/atom = 645.776 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 : 113216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113216 -200.49606 -200.49606 24.204152 -20.821771 -39.30642 132.74065 -200.49606 0 113300 -200.49863 -200.49863 0.28152519 -0.15957034 0.011653997 0.99249193 -200.49863 0 113400 -200.49867 -200.49867 0.21225843 -0.73642068 0.13105379 1.2421422 -200.49867 0 113500 -200.49867 -200.49867 -0.035010622 -0.052771122 -0.059245565 0.006984822 -200.49867 0 113600 -200.49867 -200.49867 0.028218434 -0.007652396 0.069265268 0.023042431 -200.49867 0 113700 -200.49867 -200.49867 -3.2677991e-06 -0.00023458138 -0.00012481163 0.00034958962 -200.49867 0 113800 -200.49867 -200.49867 -4.7553032e-07 -1.2215639e-05 -2.2684931e-05 3.3473979e-05 -200.49867 0 113900 -200.49867 -200.49867 3.0157559e-06 6.3794405e-06 3.7770692e-07 2.2901203e-06 -200.49867 0 114000 -200.49867 -200.49867 -4.5807164e-09 -2.0753561e-09 -6.9842112e-09 -4.6825818e-09 -200.49867 0 114092 -200.49867 -200.49867 -3.3234107e-09 -1.191398e-08 -3.2335303e-09 5.1772788e-09 -200.49867 0 Loop time of 36.6418 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 = -200.496058228 -200.498674398 -200.498674398 Force two-norm initial, final = 0.576928 6.31552e-11 Force max component initial, final = 0.537657 4.82748e-11 Final line search alpha, max atom move = 1 4.82748e-11 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.258 | 33.258 | 33.258 | 0.0 | 90.76 Neigh | 1.3021 | 1.3021 | 1.3021 | 0.0 | 3.55 Comm | 0.44628 | 0.44628 | 0.44628 | 0.0 | 1.22 Output | 0.00045538 | 0.00045538 | 0.00045538 | 0.0 | 0.00 Modify | 0.0020316 | 0.0020316 | 0.0020316 | 0.0 | 0.01 Other | | 1.633 | | | 4.46 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: 74886 ave 74886 max 74886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74886 Ave neighs/atom = 645.569 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 : 114092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114092 -200.41811 -200.41811 26.566546 -34.938252 -33.032434 147.67032 -200.41811 0 114100 -200.42032 -200.42032 -28.22832 29.175818 -83.587695 -30.273082 -200.42032 0 114200 -200.42118 -200.42118 -0.46681726 1.4040728 -2.5665694 -0.2379551 -200.42118 0 114300 -200.4212 -200.4212 -0.53258588 0.89685866 -2.0924859 -0.40213039 -200.4212 0 114400 -200.42121 -200.42121 -0.2740846 -0.90923687 0.097859361 -0.010876281 -200.42121 0 114500 -200.42122 -200.42122 0.057087591 0.0018058716 0.075655655 0.093801246 -200.42122 0 114600 -200.42122 -200.42122 0.016706753 -0.0024867249 0.067731523 -0.015124539 -200.42122 0 114700 -200.42122 -200.42122 0.017362369 -0.036555267 0.084602896 0.0040394792 -200.42122 0 114800 -200.42122 -200.42122 -0.0038190466 0.005700911 -0.02888195 0.011723899 -200.42122 0 114900 -200.42122 -200.42122 2.3966479e-05 -0.00077039108 0.00078881202 5.3478498e-05 -200.42122 0 115000 -200.42122 -200.42122 1.3413782e-07 2.4198293e-06 -4.7050846e-07 -1.5469074e-06 -200.42122 0 115100 -200.42122 -200.42122 -3.860317e-10 -5.0617955e-09 1.8456543e-09 2.0580461e-09 -200.42122 0 115117 -200.42122 -200.42122 -5.8244375e-08 2.2367498e-08 -1.4767093e-07 -4.9429698e-08 -200.42122 0 Loop time of 43.1781 on 1 procs for 1025 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.418105776 -200.421222591 -200.421222591 Force two-norm initial, final = 0.639989 6.38903e-10 Force max component initial, final = 0.598261 5.98447e-10 Final line search alpha, max atom move = 1 5.98447e-10 Iterations, force evaluations = 1025 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.049 | 39.049 | 39.049 | 0.0 | 90.44 Neigh | 1.6972 | 1.6972 | 1.6972 | 0.0 | 3.93 Comm | 0.71388 | 0.71388 | 0.71388 | 0.0 | 1.65 Output | 0.00060987 | 0.00060987 | 0.00060987 | 0.0 | 0.00 Modify | 0.0023484 | 0.0023484 | 0.0023484 | 0.0 | 0.01 Other | | 1.715 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9353 ave 9353 max 9353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74858 ave 74858 max 74858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74858 Ave neighs/atom = 645.328 Neighbor list builds = 146 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 115117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115117 -200.33788 -200.33788 28.01768 -44.975446 -26.8918 155.92029 -200.33788 0 115200 -200.34119 -200.34119 -0.28687413 0.07842507 -0.73695734 -0.20209012 -200.34119 0 115300 -200.34122 -200.34122 0.052491585 0.20400113 -0.013090635 -0.033435742 -200.34122 0 115400 -200.34122 -200.34122 0.13912392 0.15693761 0.13675112 0.12368304 -200.34122 0 115500 -200.34122 -200.34122 0.00098212697 -0.0055768547 0.0015671762 0.0069560594 -200.34122 0 115600 -200.34122 -200.34122 -0.013855558 0.01684519 -0.12174403 0.063332165 -200.34122 0 115700 -200.34122 -200.34122 0.014496119 0.019350097 0.018629973 0.0055082879 -200.34122 0 115800 -200.34122 -200.34122 -0.0032695862 -0.0049791871 -0.0024420731 -0.0023874984 -200.34122 0 115869 -200.34122 -200.34122 7.719329e-07 1.7270756e-05 1.0531983e-05 -2.5486941e-05 -200.34122 0 Loop time of 31.2694 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 = linesearch alpha is zero Energy initial, next-to-last, final = -200.33788221 -200.34121822 -200.34121822 Force two-norm initial, final = 0.677629 5.06085e-07 Force max component initial, final = 0.631842 1.13254e-07 Final line search alpha, max atom move = 0.5 5.66271e-08 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.671 | 28.671 | 28.671 | 0.0 | 91.69 Neigh | 0.89214 | 0.89214 | 0.89214 | 0.0 | 2.85 Comm | 0.53176 | 0.53176 | 0.53176 | 0.0 | 1.70 Output | 0.00036621 | 0.00036621 | 0.00036621 | 0.0 | 0.00 Modify | 0.0017247 | 0.0017247 | 0.0017247 | 0.0 | 0.01 Other | | 1.172 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75014 ave 75014 max 75014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75014 Ave neighs/atom = 646.672 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 : 115869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115869 -200.25911 -200.25911 27.71438 -51.163588 -21.608529 155.91526 -200.25911 0 115900 -200.26205 -200.26205 0.74724589 0.67867282 -1.3743137 2.9373786 -200.26205 0 116000 -200.26232 -200.26232 1.2132239 2.3821027 -0.14576289 1.403332 -200.26232 0 116100 -200.26233 -200.26233 -0.023606355 -0.39831456 -0.7702432 1.0977387 -200.26233 0 116200 -200.26234 -200.26234 -0.41210435 -0.87554197 -1.0667445 0.70597339 -200.26234 0 116300 -200.26235 -200.26235 0.45252373 0.83918191 -0.099268742 0.61765802 -200.26235 0 116400 -200.26235 -200.26235 0.052663958 0.097484924 0.041782602 0.018724349 -200.26235 0 116500 -200.26235 -200.26235 0.10769133 0.22396803 -0.012892559 0.11199852 -200.26235 0 116600 -200.26235 -200.26235 -0.0034656607 -0.0018014035 -0.0015768174 -0.0070187611 -200.26235 0 116700 -200.26235 -200.26235 -0.01085497 -0.0087151863 -0.017483487 -0.0063662365 -200.26235 0 116800 -200.26235 -200.26235 -4.929368e-05 -2.5118538e-05 -8.5557412e-05 -3.720509e-05 -200.26235 0 116900 -200.26235 -200.26235 -3.9340629e-06 -1.8291586e-06 1.0380558e-06 -1.1011086e-05 -200.26235 0 117000 -200.26235 -200.26235 4.2154017e-09 -4.6848656e-09 9.9172625e-09 7.4138082e-09 -200.26235 0 117092 -200.26235 -200.26235 -5.026171e-10 -3.6300107e-09 2.100211e-09 2.1948416e-11 -200.26235 0 Loop time of 51.1589 on 1 procs for 1223 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.259107034 -200.262345478 -200.262345478 Force two-norm initial, final = 0.681693 1.8007e-11 Force max component initial, final = 0.631995 1.47222e-11 Final line search alpha, max atom move = 1 1.47222e-11 Iterations, force evaluations = 1223 2446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.479 | 46.479 | 46.479 | 0.0 | 90.85 Neigh | 1.7597 | 1.7597 | 1.7597 | 0.0 | 3.44 Comm | 0.85746 | 0.85746 | 0.85746 | 0.0 | 1.68 Output | 0.00065732 | 0.00065732 | 0.00065732 | 0.0 | 0.00 Modify | 0.023157 | 0.023157 | 0.023157 | 0.0 | 0.05 Other | | 2.039 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74950 ave 74950 max 74950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74950 Ave neighs/atom = 646.121 Neighbor list builds = 156 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 : 117092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117092 -200.18483 -200.18483 26.653074 -53.110634 -16.804621 149.87448 -200.18483 0 117100 -200.18703 -200.18703 33.143559 24.592502 59.850126 14.988047 -200.18703 0 117200 -200.18766 -200.18766 0.34228521 -0.16964812 0.89442427 0.30207948 -200.18766 0 117300 -200.18772 -200.18772 0.12388803 0.87651324 -0.57330191 0.068452762 -200.18772 0 117400 -200.18772 -200.18772 0.041029874 0.41621487 0.26871561 -0.56184086 -200.18772 0 117500 -200.18773 -200.18773 0.24736769 -0.1703301 0.017319792 0.89511337 -200.18773 0 117600 -200.18773 -200.18773 0.011270609 0.021130739 0.082871394 -0.070190307 -200.18773 0 117700 -200.18773 -200.18773 -0.02942803 -0.024420049 -0.032088457 -0.031775583 -200.18773 0 117800 -200.18773 -200.18773 0.0010109266 0.00051514107 0.00022770078 0.0022899379 -200.18773 0 117900 -200.18773 -200.18773 1.7450276e-05 -2.9764035e-05 2.9272543e-05 5.284232e-05 -200.18773 0 118000 -200.18773 -200.18773 1.7816188e-05 -1.7608941e-05 0.00021855449 -0.00014749699 -200.18773 0 118100 -200.18773 -200.18773 2.3087356e-05 4.2276632e-05 1.8315558e-06 2.5153879e-05 -200.18773 0 118200 -200.18773 -200.18773 2.3425286e-08 -1.1585443e-08 6.9012228e-08 1.2849072e-08 -200.18773 0 118300 -200.18773 -200.18773 -1.6016269e-09 -2.288217e-10 -8.9234458e-10 -3.6837144e-09 -200.18773 0 118400 -200.18773 -200.18773 4.6269593e-10 8.9998619e-10 -2.5658916e-10 7.4469075e-10 -200.18773 0 118461 -200.18773 -200.18773 8.8719774e-10 -3.5755951e-10 1.2334049e-09 1.7857478e-09 -200.18773 0 Loop time of 56.9961 on 1 procs for 1369 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.184825004 -200.187725515 -200.187725515 Force two-norm initial, final = 0.658377 9.1155e-12 Force max component initial, final = 0.60768 7.23895e-12 Final line search alpha, max atom move = 1 7.23895e-12 Iterations, force evaluations = 1369 2738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.252 | 52.252 | 52.252 | 0.0 | 91.68 Neigh | 1.5449 | 1.5449 | 1.5449 | 0.0 | 2.71 Comm | 0.77899 | 0.77899 | 0.77899 | 0.0 | 1.37 Output | 0.00079608 | 0.00079608 | 0.00079608 | 0.0 | 0.00 Modify | 0.043972 | 0.043972 | 0.043972 | 0.0 | 0.08 Other | | 2.375 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74886 ave 74886 max 74886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74886 Ave neighs/atom = 645.569 Neighbor list builds = 144 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 : 118461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118461 -200.11748 -200.11748 24.334187 -51.756083 -12.863725 137.62237 -200.11748 0 118500 -200.11975 -200.11975 2.2304678 3.6667804 2.7145268 0.31009625 -200.11975 0 118600 -200.11987 -200.11987 -0.72856648 -1.4142572 1.728606 -2.5000482 -200.11987 0 118700 -200.11987 -200.11987 0.49203707 0.65280318 0.28489542 0.53841261 -200.11987 0 118800 -200.11987 -200.11987 -0.13233487 0.066692758 -0.0090321699 -0.45466521 -200.11987 0 118900 -200.11987 -200.11987 -0.19433227 -0.070088836 -0.22566709 -0.28724088 -200.11987 0 119000 -200.11987 -200.11987 0.0039485153 0.0097927058 -0.0012934854 0.0033463256 -200.11987 0 119100 -200.11987 -200.11987 -0.00068479669 -0.00046037545 -0.00076406021 -0.00082995441 -200.11987 0 119149 -200.11987 -200.11987 -0.00035753768 -0.0017295898 -0.00068174505 0.0013387218 -200.11987 0 Loop time of 28.6473 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 = -200.117480299 -200.11987452 -200.11987452 Force two-norm initial, final = 0.60766 9.30281e-06 Force max component initial, final = 0.558157 7.01822e-06 Final line search alpha, max atom move = 1 7.01822e-06 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.915 | 25.915 | 25.915 | 0.0 | 90.46 Neigh | 0.9857 | 0.9857 | 0.9857 | 0.0 | 3.44 Comm | 0.49701 | 0.49701 | 0.49701 | 0.0 | 1.73 Output | 0.00036049 | 0.00036049 | 0.00036049 | 0.0 | 0.00 Modify | 0.0015438 | 0.0015438 | 0.0015438 | 0.0 | 0.01 Other | | 1.247 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74806 ave 74806 max 74806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74806 Ave neighs/atom = 644.879 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 : 119149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119149 -200.0589 -200.0589 21.038332 -47.601833 -9.8012515 120.51808 -200.0589 0 119200 -200.06066 -200.06066 -10.198316 -11.451781 -14.281656 -4.8615094 -200.06066 0 119300 -200.06071 -200.06071 -0.30264751 -0.55874017 -0.61303048 0.26382811 -200.06071 0 119400 -200.06072 -200.06072 0.25777351 0.0061182877 0.3704435 0.39675873 -200.06072 0 119500 -200.06072 -200.06072 0.1149332 0.062929524 0.11939492 0.16247515 -200.06072 0 119600 -200.06072 -200.06072 -0.013759234 -0.00044750622 -0.0017737691 -0.039056428 -200.06072 0 119700 -200.06072 -200.06072 -6.0742214e-05 -0.00042156779 -0.00015768664 0.00039702779 -200.06072 0 119800 -200.06072 -200.06072 -0.0001056154 -2.7915053e-05 -3.7605925e-05 -0.00025132521 -200.06072 0 119900 -200.06072 -200.06072 4.4021526e-06 6.5988327e-06 3.2922853e-06 3.3153399e-06 -200.06072 0 120000 -200.06072 -200.06072 -5.3930278e-06 -2.725097e-06 -2.0935365e-06 -1.136045e-05 -200.06072 0 120100 -200.06072 -200.06072 -1.4820078e-09 -3.9508538e-09 6.188623e-09 -6.6837927e-09 -200.06072 0 120200 -200.06072 -200.06072 6.4558649e-09 9.4334434e-09 7.2460242e-09 2.6881271e-09 -200.06072 0 120254 -200.06072 -200.06072 1.5487311e-09 1.0457005e-09 1.7042213e-09 1.8962714e-09 -200.06072 0 Loop time of 45.3156 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 = -200.058903986 -200.060720057 -200.060720057 Force two-norm initial, final = 0.534988 1.24834e-11 Force max component initial, final = 0.488914 7.69162e-12 Final line search alpha, max atom move = 1 7.69162e-12 Iterations, force evaluations = 1105 2209 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.668 | 41.668 | 41.668 | 0.0 | 91.95 Neigh | 0.99226 | 0.99226 | 0.99226 | 0.0 | 2.19 Comm | 0.82309 | 0.82309 | 0.82309 | 0.0 | 1.82 Output | 0.00061107 | 0.00061107 | 0.00061107 | 0.0 | 0.00 Modify | 0.043216 | 0.043216 | 0.043216 | 0.0 | 0.10 Other | | 1.788 | | | 3.95 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: 74730 ave 74730 max 74730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74730 Ave neighs/atom = 644.224 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 : 120254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120254 -200.01046 -200.01046 17.298839 -40.790406 -7.2212967 99.90822 -200.01046 0 120300 -200.01165 -200.01165 -2.343758 -1.2655402 -0.87604327 -4.8896905 -200.01165 0 120400 -200.0117 -200.0117 -0.57458579 -0.46749113 -0.5683747 -0.68789153 -200.0117 0 120500 -200.0117 -200.0117 -0.10280963 -0.1741531 -0.27146398 0.13718818 -200.0117 0 120600 -200.0117 -200.0117 0.030589478 0.17595614 -0.49920882 0.41502111 -200.0117 0 120700 -200.0117 -200.0117 -0.16771934 -0.40322567 -0.022110797 -0.077821553 -200.0117 0 120800 -200.0117 -200.0117 -0.0025010621 0.00016320977 -0.0022557158 -0.0054106803 -200.0117 0 120900 -200.0117 -200.0117 0.00033129828 -0.00028603113 0.00021345846 0.0010664675 -200.0117 0 121000 -200.0117 -200.0117 0.0011375384 0.0010178412 0.0012613283 0.0011334456 -200.0117 0 121100 -200.0117 -200.0117 1.5507348e-07 -6.4152857e-08 4.1188092e-07 1.1749238e-07 -200.0117 0 121200 -200.0117 -200.0117 9.9946498e-10 3.6071205e-09 -1.2923232e-09 6.8359766e-10 -200.0117 0 121227 -200.0117 -200.0117 8.0173162e-09 3.8358657e-09 2.9116159e-08 -8.9000762e-09 -200.0117 0 Loop time of 39.9296 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 = -200.010458974 -200.011701615 -200.011701615 Force two-norm initial, final = 0.445297 1.24715e-10 Force max component initial, final = 0.405397 1.18161e-10 Final line search alpha, max atom move = 1 1.18161e-10 Iterations, force evaluations = 973 1945 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.242 | 37.242 | 37.242 | 0.0 | 93.27 Neigh | 0.67735 | 0.67735 | 0.67735 | 0.0 | 1.70 Comm | 0.41027 | 0.41027 | 0.41027 | 0.0 | 1.03 Output | 0.00054717 | 0.00054717 | 0.00054717 | 0.0 | 0.00 Modify | 0.0022125 | 0.0022125 | 0.0022125 | 0.0 | 0.01 Other | | 1.598 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74654 ave 74654 max 74654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74654 Ave neighs/atom = 643.569 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 : 121227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121227 -199.97312 -199.97312 13.446965 -32.186599 -5.0403417 77.567835 -199.97312 0 121300 -199.97384 -199.97384 0.70466232 3.8096341 -0.67571989 -1.0199272 -199.97384 0 121400 -199.97385 -199.97385 0.35074763 1.3469784 -0.64890569 0.35417017 -199.97385 0 121500 -199.97386 -199.97386 -0.035317427 -0.060599661 0.50972011 -0.55507273 -199.97386 0 121600 -199.97386 -199.97386 -0.1729124 -0.19785427 -0.17822545 -0.1426575 -199.97386 0 121700 -199.97386 -199.97386 0.029782567 0.024517726 0.072901124 -0.0080711482 -199.97386 0 121800 -199.97386 -199.97386 0.02478028 0.035665517 0.0021021796 0.036573144 -199.97386 0 121900 -199.97386 -199.97386 -0.036805219 0.0027161572 -0.031926535 -0.081205278 -199.97386 0 122000 -199.97386 -199.97386 -0.0084888788 0.0021992516 -0.014925449 -0.012740439 -199.97386 0 122100 -199.97386 -199.97386 0.0083438503 0.0093272322 0.012741863 0.0029624557 -199.97386 0 122169 -199.97386 -199.97386 -0.0011253409 -0.011051094 -0.00086747641 0.0085425479 -199.97386 0 Loop time of 38.9682 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 = -199.973117837 -199.973860275 -199.973860275 Force two-norm initial, final = 0.346372 5.79124e-05 Force max component initial, final = 0.314808 4.48635e-05 Final line search alpha, max atom move = 1 4.48635e-05 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.734 | 35.734 | 35.734 | 0.0 | 91.70 Neigh | 1.0208 | 1.0208 | 1.0208 | 0.0 | 2.62 Comm | 0.67924 | 0.67924 | 0.67924 | 0.0 | 1.74 Output | 0.00052285 | 0.00052285 | 0.00052285 | 0.0 | 0.00 Modify | 0.0021029 | 0.0021029 | 0.0021029 | 0.0 | 0.01 Other | | 1.532 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74630 ave 74630 max 74630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74630 Ave neighs/atom = 643.362 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 : 122169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122169 -199.94753 -199.94753 9.4892959 -22.1503 -3.1106576 53.728845 -199.94753 0 122200 -199.94785 -199.94785 -0.87030135 -5.9308559 -5.5382443 8.8581961 -199.94785 0 122300 -199.94788 -199.94788 -0.36445461 0.29395693 -0.56150156 -0.82581921 -199.94788 0 122400 -199.94788 -199.94788 -0.13246132 -0.30106442 -0.051584836 -0.044734687 -199.94788 0 122500 -199.94788 -199.94788 -0.074732969 0.065724044 -0.22570921 -0.064213745 -199.94788 0 122600 -199.94788 -199.94788 0.0021360755 0.0060873118 -0.0037695683 0.0040904832 -199.94788 0 122698 -199.94788 -199.94788 0.0035910831 0.0026133725 0.0019261008 0.006233776 -199.94788 0 Loop time of 21.8885 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 = -199.947531104 -199.947884706 -199.947884706 Force two-norm initial, final = 0.2396 3.26414e-05 Force max component initial, final = 0.21809 2.53021e-05 Final line search alpha, max atom move = 1 2.53021e-05 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.971 | 19.971 | 19.971 | 0.0 | 91.24 Neigh | 0.59287 | 0.59287 | 0.59287 | 0.0 | 2.71 Comm | 0.39467 | 0.39467 | 0.39467 | 0.0 | 1.80 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.00 Modify | 0.0012369 | 0.0012369 | 0.0012369 | 0.0 | 0.01 Other | | 0.9285 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74606 ave 74606 max 74606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74606 Ave neighs/atom = 643.155 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 : 122698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122698 -199.93411 -199.93411 4.638648 -12.156761 -1.6177034 27.690409 -199.93411 0 122700 -199.93412 -199.93412 2.8125953 4.1656713 3.5481188 0.72399579 -199.93412 0 122800 -199.93421 -199.93421 -0.023927949 0.032438858 -0.058884391 -0.045338314 -199.93421 0 122900 -199.93421 -199.93421 0.097442675 0.043435097 0.13340692 0.11548601 -199.93421 0 123000 -199.93421 -199.93421 0.12321357 0.091216006 0.060759907 0.21766478 -199.93421 0 123100 -199.93421 -199.93421 0.020392892 0.00061739879 0.0050182355 0.055543043 -199.93421 0 123200 -199.93421 -199.93421 0.0056157452 0.0098324463 0.0085379254 -0.0015231362 -199.93421 0 123300 -199.93421 -199.93421 -0.012650858 -0.027845762 -0.025201765 0.015094954 -199.93421 0 123400 -199.93421 -199.93421 -0.00065741556 -0.00037322863 -0.0008957564 -0.00070326164 -199.93421 0 123410 -199.93421 -199.93421 1.9777118e-05 0.00016825034 0.00015291348 -0.00026183247 -199.93421 0 Loop time of 28.7156 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 = -199.934110818 -199.934211799 -199.934211799 Force two-norm initial, final = 0.124791 3.42167e-06 Force max component initial, final = 0.11241 1.06288e-06 Final line search alpha, max atom move = 1 1.06288e-06 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.889 | 26.889 | 26.889 | 0.0 | 93.64 Neigh | 0.23106 | 0.23106 | 0.23106 | 0.0 | 0.80 Comm | 0.4629 | 0.4629 | 0.4629 | 0.0 | 1.61 Output | 0.00043511 | 0.00043511 | 0.00043511 | 0.0 | 0.00 Modify | 0.0016074 | 0.0016074 | 0.0016074 | 0.0 | 0.01 Other | | 1.13 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74598 ave 74598 max 74598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74598 Ave neighs/atom = 643.086 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 : 123410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123410 -199.93306 -199.93306 0.37907094 -0.99098911 -0.053477208 2.1816792 -199.93306 0 123500 -199.93306 -199.93306 -0.14498951 -0.1645851 -0.1393608 -0.13102263 -199.93306 0 123600 -199.93306 -199.93306 0.12791225 0.1574737 0.17301851 0.053244553 -199.93306 0 123700 -199.93306 -199.93306 0.12146122 0.08108312 0.081641333 0.20165922 -199.93306 0 123800 -199.93306 -199.93306 0.0087232906 0.014330264 -0.00027899574 0.012118603 -199.93306 0 123900 -199.93306 -199.93306 -0.020926542 -0.010107777 -0.01975483 -0.032917019 -199.93306 0 124000 -199.93306 -199.93306 -0.0014988541 -0.0026478821 0.0047089695 -0.0065576497 -199.93306 0 124100 -199.93306 -199.93306 0.00037217359 7.1780768e-05 0.00040451498 0.00064022502 -199.93306 0 124200 -199.93306 -199.93306 9.8656346e-10 -1.0210952e-08 8.7693301e-10 1.2293709e-08 -199.93306 0 124300 -199.93306 -199.93306 -1.2381034e-08 -5.6186166e-08 -6.9067114e-09 2.5949776e-08 -199.93306 0 124343 -199.93306 -199.93306 1.1707927e-09 -1.1150802e-08 -1.1064348e-08 2.5727529e-08 -199.93306 0 Loop time of 37.4904 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 = -199.933055988 -199.933063039 -199.933063039 Force two-norm initial, final = 0.0112447 1.23956e-10 Force max component initial, final = 0.00885707 1.04447e-10 Final line search alpha, max atom move = 1 1.04447e-10 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.177 | 35.177 | 35.177 | 0.0 | 93.83 Neigh | 0.044662 | 0.044662 | 0.044662 | 0.0 | 0.12 Comm | 0.74195 | 0.74195 | 0.74195 | 0.0 | 1.98 Output | 0.00055194 | 0.00055194 | 0.00055194 | 0.0 | 0.00 Modify | 0.0020804 | 0.0020804 | 0.0020804 | 0.0 | 0.01 Other | | 1.525 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74574 ave 74574 max 74574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74574 Ave neighs/atom = 642.879 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 124343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124343 -199.94438 -199.94438 -3.7455742 9.8946228 1.4125997 -22.543945 -199.94438 0 124400 -199.94445 -199.94445 0.14565774 -0.026026503 0.14886119 0.31413853 -199.94445 0 124500 -199.94445 -199.94445 -0.86682799 -0.81586431 -0.79233879 -0.99228088 -199.94445 0 124600 -199.94445 -199.94445 0.0047611411 -0.049085897 -0.11859826 0.18196758 -199.94445 0 124700 -199.94445 -199.94445 0.23275034 0.30199527 0.32787045 0.068385292 -199.94445 0 124800 -199.94445 -199.94445 0.069977298 0.018765202 0.094184065 0.096982626 -199.94445 0 124900 -199.94445 -199.94445 -0.035412634 -0.049029386 -0.0023365763 -0.05487194 -199.94445 0 125000 -199.94445 -199.94445 0.034821984 0.035386081 0.053027611 0.016052261 -199.94445 0 125100 -199.94445 -199.94445 -0.017768514 -0.020518855 -0.033837669 0.0010509805 -199.94445 0 125200 -199.94445 -199.94445 -0.012749369 -0.021460024 -0.03077431 0.013986226 -199.94445 0 125300 -199.94445 -199.94445 -0.0012642104 0.0030255227 0.00035405051 -0.0071722043 -199.94445 0 125400 -199.94445 -199.94445 0.00010083264 9.6551742e-05 9.5005196e-05 0.00011094099 -199.94445 0 125454 -199.94445 -199.94445 3.0508055e-05 -1.4720607e-05 3.0991909e-05 7.5252864e-05 -199.94445 0 Loop time of 44.8285 on 1 procs for 1111 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -199.944381834 -199.944452843 -199.944452843 Force two-norm initial, final = 0.101688 3.69743e-07 Force max component initial, final = 0.0915231 3.05516e-07 Final line search alpha, max atom move = 1 3.05516e-07 Iterations, force evaluations = 1111 2221 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.147 | 42.147 | 42.147 | 0.0 | 94.02 Neigh | 0.23566 | 0.23566 | 0.23566 | 0.0 | 0.53 Comm | 0.59057 | 0.59057 | 0.59057 | 0.0 | 1.32 Output | 0.00061131 | 0.00061131 | 0.00061131 | 0.0 | 0.00 Modify | 0.022924 | 0.022924 | 0.022924 | 0.0 | 0.05 Other | | 1.832 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74598 ave 74598 max 74598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74598 Ave neighs/atom = 643.086 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 : 125454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125454 -199.96792 -199.96792 -8.4659889 19.705272 2.7635475 -47.866786 -199.96792 0 125500 -199.96817 -199.96817 -0.86880168 -0.91100168 -2.1210352 0.42563186 -199.96817 0 125600 -199.96821 -199.96821 0.47300356 0.77710512 0.6864587 -0.044553129 -199.96821 0 125700 -199.96821 -199.96821 -0.089078402 0.024174753 -0.17312676 -0.1182832 -199.96821 0 125800 -199.96821 -199.96821 0.043603034 0.055338396 0.13419808 -0.058727369 -199.96821 0 125900 -199.96821 -199.96821 -0.046127405 -0.090299434 -0.095945845 0.047863063 -199.96821 0 126000 -199.96821 -199.96821 0.055607016 0.10068468 0.072742647 -0.0066062745 -199.96821 0 126100 -199.96821 -199.96821 0.018875934 0.009924127 0.043696709 0.0030069667 -199.96821 0 126200 -199.96821 -199.96821 0.031560324 0.083844674 0.0014108997 0.0094253978 -199.96821 0 126300 -199.96821 -199.96821 -0.0018072604 -0.0097655754 0.0031898568 0.0011539373 -199.96821 0 126400 -199.96821 -199.96821 6.9114553e-05 -0.0012570951 -0.0035960142 0.0050604529 -199.96821 0 126499 -199.96821 -199.96821 0.00143369 -0.00024005797 0.00052705376 0.0040140742 -199.96821 0 Loop time of 42.7159 on 1 procs for 1045 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -199.967921434 -199.96821211 -199.96821211 Force two-norm initial, final = 0.213449 1.66221e-05 Force max component initial, final = 0.194319 1.62962e-05 Final line search alpha, max atom move = 1 1.62962e-05 Iterations, force evaluations = 1045 2090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.674 | 39.674 | 39.674 | 0.0 | 92.88 Neigh | 0.7492 | 0.7492 | 0.7492 | 0.0 | 1.75 Comm | 0.74045 | 0.74045 | 0.74045 | 0.0 | 1.73 Output | 0.00053573 | 0.00053573 | 0.00053573 | 0.0 | 0.00 Modify | 0.0024419 | 0.0024419 | 0.0024419 | 0.0 | 0.01 Other | | 1.549 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74654 ave 74654 max 74654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74654 Ave neighs/atom = 643.569 Neighbor list builds = 64 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 126499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126499 -200.00329 -200.00329 -12.159554 29.497201 4.7558149 -70.731678 -200.00329 0 126500 -200.00335 -200.00335 7.2589414 11.28342 3.603663 6.8897407 -200.00335 0 126600 -200.00393 -200.00393 -0.69779593 -0.37278015 -1.4620987 -0.25850897 -200.00393 0 126700 -200.00394 -200.00394 -0.24560821 -0.9490477 0.017813715 0.19440935 -200.00394 0 126800 -200.00394 -200.00394 0.10573725 0.21006904 0.24659736 -0.13945465 -200.00394 0 126900 -200.00394 -200.00394 -0.010833964 -0.016504039 -0.019151144 0.0031532892 -200.00394 0 127000 -200.00394 -200.00394 -0.039620885 -0.066517733 -0.06012735 0.0077824283 -200.00394 0 127100 -200.00394 -200.00394 0.0031701395 0.0077719642 0.0085853213 -0.006846867 -200.00394 0 127200 -200.00394 -200.00394 -0.0075634997 -0.019106748 -0.01691973 0.013335979 -200.00394 0 127300 -200.00394 -200.00394 -7.8824903e-05 -0.00067297646 0.00070426439 -0.00026776264 -200.00394 0 127400 -200.00394 -200.00394 -7.5516699e-05 2.236137e-05 -0.00020092662 -4.7984847e-05 -200.00394 0 127466 -200.00394 -200.00394 -6.6262113e-06 -6.5047729e-05 1.3591862e-06 4.3809909e-05 -200.00394 0 Loop time of 39.4196 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 = -200.003294209 -200.003939611 -200.003939611 Force two-norm initial, final = 0.316143 3.22378e-07 Force max component initial, final = 0.287112 2.6397e-07 Final line search alpha, max atom move = 1 2.6397e-07 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.433 | 36.433 | 36.433 | 0.0 | 92.42 Neigh | 0.64465 | 0.64465 | 0.64465 | 0.0 | 1.64 Comm | 0.66571 | 0.66571 | 0.66571 | 0.0 | 1.69 Output | 0.000525 | 0.000525 | 0.000525 | 0.0 | 0.00 Modify | 0.0022619 | 0.0022619 | 0.0022619 | 0.0 | 0.01 Other | | 1.673 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74682 ave 74682 max 74682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74682 Ave neighs/atom = 643.81 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 : 127466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127466 -200.04989 -200.04989 -15.890954 37.710941 6.6418698 -92.025672 -200.04989 0 127500 -200.05092 -200.05092 1.419578 10.610497 -5.9065709 -0.44519218 -200.05092 0 127600 -200.05099 -200.05099 -0.9425311 -0.69448197 0.17410752 -2.3072188 -200.05099 0 127700 -200.051 -200.051 -0.16468208 -0.22418524 -0.2461156 -0.0237454 -200.051 0 127800 -200.051 -200.051 0.10315882 0.3851091 0.12376758 -0.19940023 -200.051 0 127900 -200.051 -200.051 -0.19068258 -0.21385045 -0.10523151 -0.25296579 -200.051 0 128000 -200.051 -200.051 -0.061268452 -0.058737373 -0.027973125 -0.097094858 -200.051 0 128100 -200.051 -200.051 0.0030934939 0.0047693078 0.003568017 0.00094315676 -200.051 0 128200 -200.051 -200.051 0.00061415021 0.00030762183 0.00059927801 0.0009355508 -200.051 0 128300 -200.051 -200.051 -0.0003205474 -0.00030210407 -0.00028089396 -0.00037864417 -200.051 0 128400 -200.051 -200.051 5.4228424e-05 1.6280143e-05 4.4979673e-05 0.00010142546 -200.051 0 128500 -200.051 -200.051 5.3190486e-05 0.00013946184 2.8152848e-05 -8.0432248e-06 -200.051 0 128600 -200.051 -200.051 -6.2277351e-07 -2.5905978e-06 1.6233949e-06 -9.0111767e-07 -200.051 0 128689 -200.051 -200.051 2.094101e-09 1.0969157e-09 2.8007079e-09 2.3846792e-09 -200.051 0 Loop time of 50.9405 on 1 procs for 1223 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.049894177 -200.051000708 -200.051000708 Force two-norm initial, final = 0.410389 2.19663e-11 Force max component initial, final = 0.373497 1.13655e-11 Final line search alpha, max atom move = 1 1.13655e-11 Iterations, force evaluations = 1223 2446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.03 | 46.03 | 46.03 | 0.0 | 90.36 Neigh | 1.8101 | 1.8101 | 1.8101 | 0.0 | 3.55 Comm | 1.0438 | 1.0438 | 1.0438 | 0.0 | 2.05 Output | 0.00067616 | 0.00067616 | 0.00067616 | 0.0 | 0.00 Modify | 0.0028825 | 0.0028825 | 0.0028825 | 0.0 | 0.01 Other | | 2.053 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74742 ave 74742 max 74742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74742 Ave neighs/atom = 644.328 Neighbor list builds = 152 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 : 128689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128689 -200.10677 -200.10677 -19.570246 44.017795 8.8091667 -111.5377 -200.10677 0 128700 -200.10806 -200.10806 -5.045879 -21.111698 18.205279 -12.231218 -200.10806 0 128800 -200.10841 -200.10841 -2.7143804 -0.96778971 -2.8017854 -4.373566 -200.10841 0 128900 -200.10841 -200.10841 -0.71638419 -0.29359194 -0.95924773 -0.89631291 -200.10841 0 129000 -200.10841 -200.10841 -0.21942765 -0.14278623 -0.36973157 -0.14576515 -200.10841 0 129100 -200.10841 -200.10841 0.015232443 -0.00099333148 0.0046253219 0.04206534 -200.10841 0 129200 -200.10841 -200.10841 -0.0013381742 0.003988039 0.0026848819 -0.010687444 -200.10841 0 129238 -200.10841 -200.10841 -0.003028026 -0.0025499689 0.0050129371 -0.011547046 -200.10841 0 Loop time of 23.1953 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 = -200.106770457 -200.108413084 -200.108413084 Force two-norm initial, final = 0.494984 5.51202e-05 Force max component initial, final = 0.452605 4.68629e-05 Final line search alpha, max atom move = 1 4.68629e-05 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.841 | 20.841 | 20.841 | 0.0 | 89.85 Neigh | 1.0345 | 1.0345 | 1.0345 | 0.0 | 4.46 Comm | 0.44321 | 0.44321 | 0.44321 | 0.0 | 1.91 Output | 0.00033545 | 0.00033545 | 0.00033545 | 0.0 | 0.00 Modify | 0.0012176 | 0.0012176 | 0.0012176 | 0.0 | 0.01 Other | | 0.8752 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74802 ave 74802 max 74802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74802 Ave neighs/atom = 644.845 Neighbor list builds = 94 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 : 129238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129238 -200.17263 -200.17263 -22.390304 48.192481 11.654315 -127.01771 -200.17263 0 129300 -200.17477 -200.17477 -0.36324957 -0.36131366 -0.33279082 -0.39564424 -200.17477 0 129400 -200.17482 -200.17482 -0.014490319 -0.040158382 0.0017894548 -0.0051020288 -200.17482 0 129500 -200.17482 -200.17482 0.015353886 -0.016119297 0.033014762 0.029166191 -200.17482 0 129600 -200.17482 -200.17482 0.00010991818 -0.0082711511 0.0040939358 0.0045069698 -200.17482 0 129700 -200.17482 -200.17482 -7.6992259e-05 -0.00032749894 -0.00032199472 0.00041851688 -200.17482 0 129800 -200.17482 -200.17482 4.8521397e-07 -3.9695455e-06 9.0603201e-06 -3.6351327e-06 -200.17482 0 129900 -200.17482 -200.17482 -4.8926551e-06 -1.8217104e-05 8.9675404e-07 2.6423841e-06 -200.17482 0 129972 -200.17482 -200.17482 1.1861018e-07 1.0995622e-07 1.5540211e-07 9.0472211e-08 -200.17482 0 Loop time of 30.3517 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 = -200.172631676 -200.174819727 -200.174819727 Force two-norm initial, final = 0.561405 1.27884e-09 Force max component initial, final = 0.515306 6.30338e-10 Final line search alpha, max atom move = 1 6.30338e-10 Iterations, force evaluations = 734 1467 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.765 | 27.765 | 27.765 | 0.0 | 91.48 Neigh | 0.87983 | 0.87983 | 0.87983 | 0.0 | 2.90 Comm | 0.48019 | 0.48019 | 0.48019 | 0.0 | 1.58 Output | 0.00036597 | 0.00036597 | 0.00036597 | 0.0 | 0.00 Modify | 0.0016911 | 0.0016911 | 0.0016911 | 0.0 | 0.01 Other | | 1.225 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74878 ave 74878 max 74878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74878 Ave neighs/atom = 645.5 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 129972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129972 -200.24571 -200.24571 -24.271052 50.017016 15.381962 -138.21213 -200.24571 0 130000 -200.24807 -200.24807 -9.8951408 -10.237666 -6.3155757 -13.132181 -200.24807 0 130100 -200.24837 -200.24837 0.70154764 0.11499509 1.2116445 0.77800335 -200.24837 0 130200 -200.24838 -200.24838 0.49902439 -0.018865453 0.46068358 1.055255 -200.24838 0 130300 -200.24838 -200.24838 0.092377056 0.015281657 0.027813072 0.23403644 -200.24838 0 130400 -200.24838 -200.24838 -0.30818921 -0.18412673 -0.51570639 -0.2247345 -200.24838 0 130500 -200.24838 -200.24838 0.00016913799 0.046084975 0.025329706 -0.070907267 -200.24838 0 130600 -200.24838 -200.24838 -0.040369258 -0.092148 -0.031167791 0.0022080184 -200.24838 0 130700 -200.24838 -200.24838 -0.00095528731 0.0006693488 0.001804204 -0.0053394147 -200.24838 0 130731 -200.24838 -200.24838 -0.0027024483 -0.0027683686 -0.0029088771 -0.0024300993 -200.24838 0 Loop time of 31.7926 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 = -200.245713238 -200.248383936 -200.248383936 Force two-norm initial, final = 0.608574 1.90499e-05 Force max component initial, final = 0.560578 1.17956e-05 Final line search alpha, max atom move = 1 1.17956e-05 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.845 | 28.845 | 28.845 | 0.0 | 90.73 Neigh | 1.2255 | 1.2255 | 1.2255 | 0.0 | 3.85 Comm | 0.56485 | 0.56485 | 0.56485 | 0.0 | 1.78 Output | 0.00043607 | 0.00043607 | 0.00043607 | 0.0 | 0.00 Modify | 0.0017667 | 0.0017667 | 0.0017667 | 0.0 | 0.01 Other | | 1.155 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74946 ave 74946 max 74946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74946 Ave neighs/atom = 646.086 Neighbor list builds = 106 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 130731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130731 -200.32368 -200.32368 -25.778857 48.426689 19.426476 -145.18974 -200.32368 0 130800 -200.32657 -200.32657 0.62209192 -4.8257202 4.8766665 1.8153295 -200.32657 0 130900 -200.32671 -200.32671 0.99498221 0.69917492 0.28939174 1.99638 -200.32671 0 131000 -200.32671 -200.32671 0.03191828 0.017739662 0.072605298 0.0054098796 -200.32671 0 131100 -200.32671 -200.32671 -0.020464079 0.06739672 0.04128069 -0.17006965 -200.32671 0 131195 -200.32671 -200.32671 0.00078332485 0.00093365185 0.0010313847 0.00038493796 -200.32671 0 Loop time of 20.0702 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 = -200.323683439 -200.326708523 -200.326708523 Force two-norm initial, final = 0.635381 8.61714e-06 Force max component initial, final = 0.588718 4.18103e-06 Final line search alpha, max atom move = 1 4.18103e-06 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.358 | 17.358 | 17.358 | 0.0 | 86.49 Neigh | 1.314 | 1.314 | 1.314 | 0.0 | 6.55 Comm | 0.32659 | 0.32659 | 0.32659 | 0.0 | 1.63 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.00 Modify | 0.0215 | 0.0215 | 0.0215 | 0.0 | 0.11 Other | | 1.05 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75006 ave 75006 max 75006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75006 Ave neighs/atom = 646.603 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 : 131195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131195 -200.40361 -200.40361 -26.23079 43.212968 24.136754 -146.04209 -200.40361 0 131200 -200.40562 -200.40562 -8.0831629 14.469761 -14.546889 -24.172361 -200.40562 0 131300 -200.4067 -200.4067 4.3938086 3.378748 9.6186052 0.18407251 -200.4067 0 131400 -200.40676 -200.40676 -0.25769001 -0.58185338 0.17809007 -0.36930673 -200.40676 0 131500 -200.40677 -200.40677 0.86702449 1.1659488 -0.37780255 1.8129273 -200.40677 0 131600 -200.40678 -200.40678 0.11115251 -0.14768009 0.10625723 0.37488041 -200.40678 0 131700 -200.40678 -200.40678 0.040458875 0.1384374 0.042870503 -0.059931277 -200.40678 0 131800 -200.40678 -200.40678 0.0011207616 0.028207581 -0.024855507 1.0210485e-05 -200.40678 0 131900 -200.40678 -200.40678 -0.00016195534 -0.00017539449 -0.00016365426 -0.00014681728 -200.40678 0 132000 -200.40678 -200.40678 -0.00013909726 -0.00013496624 -0.00013698257 -0.00014534298 -200.40678 0 132100 -200.40678 -200.40678 -0.00018135209 -0.00019044553 -0.00022446097 -0.00012914977 -200.40678 0 132172 -200.40678 -200.40678 -1.941345e-05 -1.4540798e-05 -1.5217834e-05 -2.8481717e-05 -200.40678 0 Loop time of 41.0247 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 = -200.403613908 -200.406776161 -200.406776161 Force two-norm initial, final = 0.635201 1.47729e-07 Force max component initial, final = 0.592007 1.15486e-07 Final line search alpha, max atom move = 1 1.15486e-07 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.227 | 37.227 | 37.227 | 0.0 | 90.74 Neigh | 1.6631 | 1.6631 | 1.6631 | 0.0 | 4.05 Comm | 0.52802 | 0.52802 | 0.52802 | 0.0 | 1.29 Output | 0.00056338 | 0.00056338 | 0.00056338 | 0.0 | 0.00 Modify | 0.0022891 | 0.0022891 | 0.0022891 | 0.0 | 0.01 Other | | 1.603 | | | 3.91 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: 74842 ave 74842 max 74842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74842 Ave neighs/atom = 645.19 Neighbor list builds = 146 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 : 132172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132172 -200.48199 -200.48199 -25.26964 34.588735 29.880191 -140.27784 -200.48199 0 132200 -200.48462 -200.48462 -8.7382763 -4.5531356 -9.4385948 -12.223098 -200.48462 0 132300 -200.48497 -200.48497 -0.13205993 -0.66791673 0.10437046 0.16736648 -200.48497 0 132400 -200.48501 -200.48501 0.28856911 -0.030944838 0.36890589 0.52774626 -200.48501 0 132500 -200.48501 -200.48501 -0.087167638 -0.16162145 -0.14194222 0.042060756 -200.48501 0 132600 -200.48501 -200.48501 -0.035434929 -0.097566104 0.065500522 -0.074239206 -200.48501 0 132700 -200.48501 -200.48501 -0.007475941 -0.018734847 0.0059516812 -0.0096446573 -200.48501 0 132800 -200.48501 -200.48501 -0.0038293079 -0.0044022282 -0.00069634836 -0.0063893471 -200.48501 0 132900 -200.48501 -200.48501 0.00019515796 -0.0013603558 -0.0008854481 0.0028312778 -200.48501 0 133000 -200.48501 -200.48501 0.00020779515 0.00015339286 0.00035973978 0.00011025282 -200.48501 0 133100 -200.48501 -200.48501 -4.8775614e-06 7.0638574e-06 1.092342e-05 -3.2619962e-05 -200.48501 0 133200 -200.48501 -200.48501 -5.4391211e-06 -5.1759946e-09 -3.4307939e-06 -1.2881393e-05 -200.48501 0 133246 -200.48501 -200.48501 9.2756034e-09 3.3616376e-07 -2.3301886e-07 -7.5318086e-08 -200.48501 0 Loop time of 44.4021 on 1 procs for 1074 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.481993736 -200.485010935 -200.485010935 Force two-norm initial, final = 0.607892 3.7625e-08 Force max component initial, final = 0.568483 7.82112e-09 Final line search alpha, max atom move = 0.5 3.91056e-09 Iterations, force evaluations = 1074 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.312 | 40.312 | 40.312 | 0.0 | 90.79 Neigh | 1.3985 | 1.3985 | 1.3985 | 0.0 | 3.15 Comm | 0.59894 | 0.59894 | 0.59894 | 0.0 | 1.35 Output | 0.0006125 | 0.0006125 | 0.0006125 | 0.0 | 0.00 Modify | 0.022846 | 0.022846 | 0.022846 | 0.0 | 0.05 Other | | 2.07 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74862 ave 74862 max 74862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74862 Ave neighs/atom = 645.362 Neighbor list builds = 112 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 : 133246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133246 -200.55486 -200.55486 -23.44582 22.297429 35.768823 -128.40371 -200.55486 0 133300 -200.55734 -200.55734 -1.175608 -2.1807714 0.26044281 -1.6064954 -200.55734 0 133400 -200.55746 -200.55746 -0.49081456 0.011023391 -0.95177619 -0.53169088 -200.55746 0 133500 -200.55746 -200.55746 0.072423918 0.13870928 -0.069388243 0.14795072 -200.55746 0 133600 -200.55746 -200.55746 -0.015471781 -0.0074829957 -0.0077257384 -0.031206609 -200.55746 0 133700 -200.55746 -200.55746 -0.0011372894 -0.00085699311 -0.0011859425 -0.0013689325 -200.55746 0 133800 -200.55746 -200.55746 -0.00014225884 0.00018415761 -0.00056345937 -4.7474751e-05 -200.55746 0 133882 -200.55746 -200.55746 -5.1445093e-06 -8.2226614e-06 -2.7563071e-06 -4.4545595e-06 -200.55746 0 Loop time of 26.7681 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 = -200.554858606 -200.557459409 -200.557459409 Force two-norm initial, final = 0.556846 6.32986e-08 Force max component initial, final = 0.520228 3.33009e-08 Final line search alpha, max atom move = 1 3.33009e-08 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.997 | 23.997 | 23.997 | 0.0 | 89.65 Neigh | 1.2883 | 1.2883 | 1.2883 | 0.0 | 4.81 Comm | 0.5465 | 0.5465 | 0.5465 | 0.0 | 2.04 Output | 0.0003531 | 0.0003531 | 0.0003531 | 0.0 | 0.00 Modify | 0.0014462 | 0.0014462 | 0.0014462 | 0.0 | 0.01 Other | | 0.9348 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74906 ave 74906 max 74906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74906 Ave neighs/atom = 645.741 Neighbor list builds = 107 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 : 133882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133882 -200.61821 -200.61821 -20.221431 7.1421089 42.229238 -110.03564 -200.61821 0 133900 -200.61961 -200.61961 10.114376 11.611256 11.053275 7.6785977 -200.61961 0 134000 -200.62007 -200.62007 3.5388924 3.0590148 6.6890319 0.86863042 -200.62007 0 134100 -200.62015 -200.62015 2.708546 2.4746057 1.6131559 4.0378765 -200.62015 0 134200 -200.62017 -200.62017 0.017072567 -0.57262082 -0.58123875 1.2050773 -200.62017 0 134300 -200.62018 -200.62018 -0.1511505 -0.17547172 -0.27427238 -0.0037073912 -200.62018 0 134400 -200.62018 -200.62018 -0.15224345 0.18357929 -0.35971191 -0.28059775 -200.62018 0 134500 -200.62018 -200.62018 -0.098618802 -0.098032651 0.01875688 -0.21658064 -200.62018 0 134600 -200.62018 -200.62018 0.00045107007 -0.00087705719 -0.0015912531 0.0038215205 -200.62018 0 134700 -200.62018 -200.62018 -1.7785071e-05 0.00015396133 -0.00025285674 4.5540201e-05 -200.62018 0 134711 -200.62018 -200.62018 -1.0981791e-05 -3.623419e-06 -3.7904464e-06 -2.5531509e-05 -200.62018 0 Loop time of 38.1932 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 = linesearch alpha is zero Energy initial, next-to-last, final = -200.618214637 -200.620179785 -200.620179785 Force two-norm initial, final = 0.486261 7.93911e-07 Force max component initial, final = 0.445708 1.71826e-07 Final line search alpha, max atom move = 0.5 8.59132e-08 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.453 | 31.453 | 31.453 | 0.0 | 82.35 Neigh | 4.4426 | 4.4426 | 4.4426 | 0.0 | 11.63 Comm | 0.88765 | 0.88765 | 0.88765 | 0.0 | 2.32 Output | 0.020897 | 0.020897 | 0.020897 | 0.0 | 0.05 Modify | 0.018308 | 0.018308 | 0.018308 | 0.0 | 0.05 Other | | 1.371 | | | 3.59 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: 74934 ave 74934 max 74934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74934 Ave neighs/atom = 645.983 Neighbor list builds = 400 Dangerous builds = 298 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 134711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134711 -200.66855 -200.66855 -15.914627 -10.101183 48.680357 -86.323056 -200.66855 0 134800 -200.66979 -200.66979 0.21330528 0.85972879 0.42581285 -0.6456258 -200.66979 0 134900 -200.6698 -200.6698 -0.67873371 -0.15353544 -0.85542281 -1.0272429 -200.6698 0 135000 -200.6698 -200.6698 0.089966433 -0.1135993 0.31299349 0.070505101 -200.6698 0 135100 -200.6698 -200.6698 -0.11226882 -0.070679321 -0.20735413 -0.058773013 -200.6698 0 135200 -200.6698 -200.6698 -0.00094074821 -0.0088472936 0.002759267 0.003265782 -200.6698 0 135300 -200.6698 -200.6698 -0.0064217862 -0.0018217048 -0.016268128 -0.001175526 -200.6698 0 135400 -200.6698 -200.6698 -0.00031002204 -0.00064146744 0.0005413317 -0.00082993037 -200.6698 0 135500 -200.6698 -200.6698 -4.0214995e-05 -0.00081191256 0.00056605479 0.00012521278 -200.6698 0 135600 -200.6698 -200.6698 -9.560389e-05 0.00054633769 -0.00012580061 -0.00070734875 -200.6698 0 135700 -200.6698 -200.6698 -5.7492978e-05 -0.00014462802 -0.00025509555 0.00022724463 -200.6698 0 135796 -200.6698 -200.6698 1.1595295e-07 2.9695914e-07 8.6981453e-07 -8.1891482e-07 -200.6698 0 Loop time of 44.2984 on 1 procs for 1085 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.668545789 -200.669801234 -200.669801234 Force two-norm initial, final = 0.409388 3.36707e-07 Force max component initial, final = 0.349593 6.58218e-08 Final line search alpha, max atom move = 0.5 3.29109e-08 Iterations, force evaluations = 1085 2169 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.095 | 41.095 | 41.095 | 0.0 | 92.77 Neigh | 0.84564 | 0.84564 | 0.84564 | 0.0 | 1.91 Comm | 0.57768 | 0.57768 | 0.57768 | 0.0 | 1.30 Output | 0.016936 | 0.016936 | 0.016936 | 0.0 | 0.04 Modify | 0.0025342 | 0.0025342 | 0.0025342 | 0.0 | 0.01 Other | | 1.761 | | | 3.97 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: 74966 ave 74966 max 74966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74966 Ave neighs/atom = 646.259 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 : 135796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135796 -200.70348 -200.70348 -11.070497 -27.565902 53.767069 -59.412657 -200.70348 0 135800 -200.70374 -200.70374 39.979812 -2.3308643 63.832402 58.437898 -200.70374 0 135900 -200.7041 -200.7041 -0.46146262 -1.22481 -0.98455039 0.82497251 -200.7041 0 136000 -200.70412 -200.70412 0.30325985 0.31261806 0.087078964 0.51008253 -200.70412 0 136100 -200.70412 -200.70412 -0.0053275819 -0.010016285 -0.0046048651 -0.0013615954 -200.70412 0 136173 -200.70412 -200.70412 0.0017466707 0.0032261291 0.00064939127 0.0013644918 -200.70412 0 Loop time of 16.3828 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 = -200.70348132 -200.704120186 -200.704120186 Force two-norm initial, final = 0.346535 1.59741e-05 Force max component initial, final = 0.240576 1.30642e-05 Final line search alpha, max atom move = 1 1.30642e-05 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.293 | 14.293 | 14.293 | 0.0 | 87.24 Neigh | 1.1646 | 1.1646 | 1.1646 | 0.0 | 7.11 Comm | 0.30644 | 0.30644 | 0.30644 | 0.0 | 1.87 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.00 Modify | 0.00088596 | 0.00088596 | 0.00088596 | 0.0 | 0.01 Other | | 0.6178 | | | 3.77 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: 74902 ave 74902 max 74902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74902 Ave neighs/atom = 645.707 Neighbor list builds = 98 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 : 136173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136173 -200.72232 -200.72232 -5.5187407 -43.185465 57.677016 -31.047773 -200.72232 0 136200 -200.72254 -200.72254 -0.32027993 -0.46681656 -0.32381245 -0.1702108 -200.72254 0 136300 -200.72256 -200.72256 -0.24377293 -0.27070159 -0.19407965 -0.26653756 -200.72256 0 136400 -200.72256 -200.72256 0.093446753 0.076174094 0.017433886 0.18673228 -200.72256 0 136500 -200.72256 -200.72256 -0.12494915 -0.13778895 -0.068180166 -0.16887832 -200.72256 0 136600 -200.72256 -200.72256 -0.060065878 0.022554522 -0.123989 -0.078763156 -200.72256 0 136700 -200.72256 -200.72256 0.01653096 0.04136877 0.00067260665 0.0075515031 -200.72256 0 136800 -200.72256 -200.72256 0.0035239714 0.012848233 0.015514965 -0.017791283 -200.72256 0 136900 -200.72256 -200.72256 -0.0096024381 -0.004933346 -0.015039181 -0.0088347876 -200.72256 0 137000 -200.72256 -200.72256 -0.0003635729 0.0030225859 0.0007845921 -0.0048978967 -200.72256 0 137100 -200.72256 -200.72256 -1.6637629e-05 9.0474115e-05 -6.2498209e-05 -7.7888792e-05 -200.72256 0 137200 -200.72256 -200.72256 -8.5820402e-06 9.0626456e-07 -1.6129932e-05 -1.0522453e-05 -200.72256 0 137300 -200.72256 -200.72256 3.2722457e-07 3.7493625e-07 2.1091173e-07 3.9582574e-07 -200.72256 0 137400 -200.72256 -200.72256 5.980287e-10 -1.5233413e-09 2.4873018e-09 8.3012561e-10 -200.72256 0 137500 -200.72256 -200.72256 1.6983195e-09 4.7595493e-09 3.2619648e-09 -2.9265555e-09 -200.72256 0 137600 -200.72256 -200.72256 4.6971197e-10 6.334308e-10 3.186145e-09 -2.4104399e-09 -200.72256 0 137670 -200.72256 -200.72256 -1.2762198e-09 -1.8468313e-09 5.4376042e-11 -2.036204e-09 -200.72256 0 Loop time of 60.4035 on 1 procs for 1497 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.722317628 -200.72255917 -200.72255917 Force two-norm initial, final = 0.318772 1.25306e-11 Force max component initial, final = 0.233526 8.24498e-12 Final line search alpha, max atom move = 1 8.24498e-12 Iterations, force evaluations = 1497 2994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.791 | 56.791 | 56.791 | 0.0 | 94.02 Neigh | 0.42921 | 0.42921 | 0.42921 | 0.0 | 0.71 Comm | 1.0549 | 1.0549 | 1.0549 | 0.0 | 1.75 Output | 0.00083804 | 0.00083804 | 0.00083804 | 0.0 | 0.00 Modify | 0.044358 | 0.044358 | 0.044358 | 0.0 | 0.07 Other | | 2.083 | | | 3.45 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: 74850 ave 74850 max 74850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74850 Ave neighs/atom = 645.259 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 : 137670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137670 -200.72616 -200.72616 -1.1476447 -56.694232 59.240241 -5.9889432 -200.72616 0 137700 -200.72625 -200.72625 0.33670694 0.2062331 -0.20365213 1.0075398 -200.72625 0 137800 -200.72625 -200.72625 0.45905462 0.55347738 0.074234141 0.74945235 -200.72625 0 137900 -200.72626 -200.72626 0.019681078 0.016087156 -0.22624478 0.26920086 -200.72626 0 138000 -200.72626 -200.72626 -0.12393236 -0.14074446 -0.12999161 -0.10106101 -200.72626 0 138100 -200.72626 -200.72626 0.08433853 -0.062941615 0.17665597 0.13930124 -200.72626 0 138200 -200.72626 -200.72626 0.0039951313 0.0024795854 0.004974463 0.0045313454 -200.72626 0 138300 -200.72626 -200.72626 -0.0027206972 -0.0039347209 -0.0021163755 -0.0021109951 -200.72626 0 138376 -200.72626 -200.72626 -2.3012378e-07 -6.7464649e-07 2.0072729e-06 -2.0229977e-06 -200.72626 0 Loop time of 28.7148 on 1 procs for 706 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.726155844 -200.726255522 -200.726255522 Force two-norm initial, final = 0.332949 7.58129e-07 Force max component initial, final = 0.239843 1.72625e-07 Final line search alpha, max atom move = 0.5 8.63127e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.665 | 26.665 | 26.665 | 0.0 | 92.86 Neigh | 0.29958 | 0.29958 | 0.29958 | 0.0 | 1.04 Comm | 0.40547 | 0.40547 | 0.40547 | 0.0 | 1.41 Output | 0.00044203 | 0.00044203 | 0.00044203 | 0.0 | 0.00 Modify | 0.0016725 | 0.0016725 | 0.0016725 | 0.0 | 0.01 Other | | 1.343 | | | 4.68 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: 74838 ave 74838 max 74838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74838 Ave neighs/atom = 645.155 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 : 138376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138376 -200.71556 -200.71556 3.4155839 -0.64911624 -7.6729764 18.568844 -200.71556 0 138400 -200.71561 -200.71561 -0.13515974 -0.21043949 -0.10747677 -0.087562966 -200.71561 0 138500 -200.71562 -200.71562 0.099041705 -0.39345963 0.4254294 0.26515534 -200.71562 0 138600 -200.71562 -200.71562 0.12413148 0.41109894 -0.068225377 0.02952087 -200.71562 0 138700 -200.71562 -200.71562 -0.17658889 0.042732067 -0.24276344 -0.32973529 -200.71562 0 138800 -200.71562 -200.71562 -0.013632003 -0.017692593 -0.010689876 -0.01251354 -200.71562 0 138900 -200.71562 -200.71562 0.0042995243 0.035411805 0.0020607371 -0.024573969 -200.71562 0 139000 -200.71562 -200.71562 -0.02866922 -0.036125402 -0.054905913 0.005023656 -200.71562 0 139100 -200.71562 -200.71562 -4.8072451e-05 0.0017927458 -0.0019892712 5.2308071e-05 -200.71562 0 139161 -200.71562 -200.71562 1.2026677e-06 1.2115289e-06 1.0137829e-06 1.3826912e-06 -200.71562 0 Loop time of 31.8889 on 1 procs for 785 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.715562497 -200.715621008 -200.715621008 Force two-norm initial, final = 0.0827867 3.88353e-08 Force max component initial, final = 0.0751781 8.66643e-09 Final line search alpha, max atom move = 0.5 4.33322e-09 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.864 | 29.864 | 29.864 | 0.0 | 93.65 Neigh | 0.10459 | 0.10459 | 0.10459 | 0.0 | 0.33 Comm | 0.53003 | 0.53003 | 0.53003 | 0.0 | 1.66 Output | 0.020874 | 0.020874 | 0.020874 | 0.0 | 0.07 Modify | 0.0017598 | 0.0017598 | 0.0017598 | 0.0 | 0.01 Other | | 1.368 | | | 4.29 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: 74846 ave 74846 max 74846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74846 Ave neighs/atom = 645.224 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 139161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139161 -200.70478 -200.70478 3.1836904 -65.19264 56.462919 18.280792 -200.70478 0 139200 -200.70493 -200.70493 0.015325334 0.4946203 -0.45283651 0.0041922048 -200.70493 0 139300 -200.70493 -200.70493 -0.2085368 -0.43328017 -0.27390889 0.081578648 -200.70493 0 139400 -200.70493 -200.70493 0.16269615 0.042042933 0.15231481 0.2937307 -200.70493 0 139500 -200.70493 -200.70493 0.043248413 0.089681192 0.0027497255 0.037314323 -200.70493 0 139600 -200.70493 -200.70493 0.061730336 0.10896029 0.069592947 0.006637768 -200.70493 0 139700 -200.70493 -200.70493 -0.00099140905 -0.0019990228 -0.0014368491 0.00046164477 -200.70493 0 139800 -200.70493 -200.70493 -0.0002143587 0.00015581171 -0.00029935677 -0.00049953103 -200.70493 0 139835 -200.70493 -200.70493 0.00023614829 0.0002758456 -6.1406156e-05 0.00049400542 -200.70493 0 Loop time of 27.8215 on 1 procs for 674 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 = -200.70477602 -200.704932216 -200.704932216 Force two-norm initial, final = 0.357297 2.73294e-06 Force max component initial, final = 0.263948 1.99999e-06 Final line search alpha, max atom move = 1 1.99999e-06 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.74 | 25.74 | 25.74 | 0.0 | 92.52 Neigh | 0.32112 | 0.32112 | 0.32112 | 0.0 | 1.15 Comm | 0.41088 | 0.41088 | 0.41088 | 0.0 | 1.48 Output | 0.00038314 | 0.00038314 | 0.00038314 | 0.0 | 0.00 Modify | 0.0015705 | 0.0015705 | 0.0015705 | 0.0 | 0.01 Other | | 1.347 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74418 ave 74418 max 74418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74418 Ave neighs/atom = 641.534 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 : 139835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139835 -200.68563 -200.68563 6.3703875 -68.391263 53.913152 33.589273 -200.68563 0 139900 -200.6859 -200.6859 -0.025022329 -0.035016516 0.66147387 -0.70152435 -200.6859 0 140000 -200.68591 -200.68591 0.57361608 0.2847906 1.4380915 -0.0020338262 -200.68591 0 140100 -200.68591 -200.68591 0.094131891 -0.29162146 0.46513509 0.10888205 -200.68591 0 140200 -200.68591 -200.68591 -0.3777287 -0.50064564 -0.72570451 0.093164039 -200.68591 0 140300 -200.68591 -200.68591 -0.0028147909 0.049782654 -0.0028746113 -0.055352415 -200.68591 0 140400 -200.68591 -200.68591 -0.043271622 -0.1112022 -0.024079715 0.0054670482 -200.68591 0 140500 -200.68591 -200.68591 0.0064910258 0.00040795064 0.0094801236 0.0095850032 -200.68591 0 140600 -200.68591 -200.68591 -3.5700726e-06 -8.8015739e-05 9.5903321e-05 -1.8597799e-05 -200.68591 0 140700 -200.68591 -200.68591 4.6734143e-06 -1.1367346e-06 2.3214565e-06 1.2835521e-05 -200.68591 0 140724 -200.68591 -200.68591 -3.8112902e-07 -2.0284852e-06 -1.9301509e-06 2.8152491e-06 -200.68591 0 Loop time of 36.2348 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 = -200.685632895 -200.685911895 -200.685911895 Force two-norm initial, final = 0.378916 1.84092e-08 Force max component initial, final = 0.276904 1.13975e-08 Final line search alpha, max atom move = 1 1.13975e-08 Iterations, force evaluations = 889 1777 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.624 | 33.624 | 33.624 | 0.0 | 92.80 Neigh | 0.36157 | 0.36157 | 0.36157 | 0.0 | 1.00 Comm | 0.5816 | 0.5816 | 0.5816 | 0.0 | 1.61 Output | 0.00049758 | 0.00049758 | 0.00049758 | 0.0 | 0.00 Modify | 0.0020201 | 0.0020201 | 0.0020201 | 0.0 | 0.01 Other | | 1.665 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74206 ave 74206 max 74206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74206 Ave neighs/atom = 639.707 Neighbor list builds = 37 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 140724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140724 -200.66201 -200.66201 7.5266851 -66.845454 48.268328 41.15718 -200.66201 0 140800 -200.66236 -200.66236 0.01868636 -0.24423498 -0.31315658 0.61345065 -200.66236 0 140900 -200.66236 -200.66236 -0.05759673 -0.13256706 -0.24798382 0.20776069 -200.66236 0 141000 -200.66236 -200.66236 0.12679911 0.18840478 0.16616324 0.025829325 -200.66236 0 141100 -200.66236 -200.66236 0.019230405 0.028887918 0.017998175 0.010805121 -200.66236 0 141200 -200.66236 -200.66236 0.031074485 0.0044844652 -0.020481318 0.10922031 -200.66236 0 141300 -200.66236 -200.66236 -0.0074267243 -0.017213999 -0.010648073 0.0055818998 -200.66236 0 141400 -200.66236 -200.66236 0.0014379831 -0.0018506023 -0.0011657979 0.0073303497 -200.66236 0 141500 -200.66236 -200.66236 -0.00031349518 0.0049129808 0.0032699426 -0.0091234089 -200.66236 0 141600 -200.66236 -200.66236 0.00015627878 -0.00020857096 -8.7564968e-05 0.00076497227 -200.66236 0 141700 -200.66236 -200.66236 -0.001975821 0.00031617577 -0.0023679438 -0.003875695 -200.66236 0 141760 -200.66236 -200.66236 -4.124561e-05 9.6664651e-05 -8.8264366e-05 -0.00013213712 -200.66236 0 Loop time of 42.4305 on 1 procs for 1036 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.662005338 -200.662363134 -200.662363134 Force two-norm initial, final = 0.374667 1.16337e-06 Force max component initial, final = 0.27066 5.34971e-07 Final line search alpha, max atom move = 1 5.34971e-07 Iterations, force evaluations = 1036 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.347 | 39.347 | 39.347 | 0.0 | 92.73 Neigh | 0.58522 | 0.58522 | 0.58522 | 0.0 | 1.38 Comm | 0.72183 | 0.72183 | 0.72183 | 0.0 | 1.70 Output | 0.00059724 | 0.00059724 | 0.00059724 | 0.0 | 0.00 Modify | 0.0024183 | 0.0024183 | 0.0024183 | 0.0 | 0.01 Other | | 1.774 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74210 ave 74210 max 74210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74210 Ave neighs/atom = 639.741 Neighbor list builds = 56 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 141760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141760 -200.63749 -200.63749 8.1897768 -60.606569 41.749995 43.425904 -200.63749 0 141800 -200.63783 -200.63783 -0.36860508 -0.16780541 0.065367346 -1.0033772 -200.63783 0 141900 -200.63784 -200.63784 -0.50233329 -0.070120287 -0.69815363 -0.73872596 -200.63784 0 142000 -200.63785 -200.63785 0.43143446 0.14711831 0.3466964 0.80048867 -200.63785 0 142100 -200.63785 -200.63785 0.066720383 -0.1002752 -0.080966383 0.38140273 -200.63785 0 142200 -200.63785 -200.63785 -0.014732085 -0.012432186 -0.012268405 -0.019495662 -200.63785 0 142300 -200.63785 -200.63785 -0.0031586496 -0.0096185973 -0.012446435 0.012589083 -200.63785 0 142400 -200.63785 -200.63785 -0.0038716904 0.0077995995 0.0024280779 -0.021842749 -200.63785 0 142500 -200.63785 -200.63785 0.0013615767 0.0013531084 0.0013779386 0.001353683 -200.63785 0 142600 -200.63785 -200.63785 2.3960989e-05 0.0001614654 -8.7261578e-05 -2.3208538e-06 -200.63785 0 142700 -200.63785 -200.63785 8.171513e-08 -1.3123747e-06 9.5445856e-07 6.0306148e-07 -200.63785 0 142800 -200.63785 -200.63785 1.0446539e-07 1.842966e-07 5.1549521e-08 7.755006e-08 -200.63785 0 142900 -200.63785 -200.63785 1.2704665e-08 2.6784463e-08 2.5443983e-09 8.7851322e-09 -200.63785 0 142953 -200.63785 -200.63785 3.5347404e-10 1.3354644e-10 1.0666634e-09 -1.397877e-10 -200.63785 0 Loop time of 48.6723 on 1 procs for 1193 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.637485981 -200.637849444 -200.637849444 Force two-norm initial, final = 0.347812 4.79403e-12 Force max component initial, final = 0.245412 4.31838e-12 Final line search alpha, max atom move = 1 4.31838e-12 Iterations, force evaluations = 1193 2386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.765 | 45.765 | 45.765 | 0.0 | 94.03 Neigh | 0.39626 | 0.39626 | 0.39626 | 0.0 | 0.81 Comm | 0.70437 | 0.70437 | 0.70437 | 0.0 | 1.45 Output | 0.00067401 | 0.00067401 | 0.00067401 | 0.0 | 0.00 Modify | 0.023128 | 0.023128 | 0.023128 | 0.0 | 0.05 Other | | 1.783 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73966 ave 73966 max 73966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73966 Ave neighs/atom = 637.638 Neighbor list builds = 38 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 142953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142953 -200.61514 -200.61514 7.0913524 -51.611504 33.524918 39.360643 -200.61514 0 143000 -200.61542 -200.61542 -3.2483654 -3.0072151 0.34366018 -7.0815412 -200.61542 0 143100 -200.61543 -200.61543 0.031007539 0.19136138 -0.045889952 -0.052448813 -200.61543 0 143200 -200.61543 -200.61543 0.014631895 0.046623069 -0.056471247 0.053743861 -200.61543 0 143300 -200.61543 -200.61543 -0.037005274 -0.056639581 0.016499601 -0.070875842 -200.61543 0 143400 -200.61543 -200.61543 0.0041613673 0.011432255 0.0070667272 -0.0060148803 -200.61543 0 143500 -200.61543 -200.61543 -0.017986315 -0.034112408 -0.029067641 0.0092211048 -200.61543 0 143600 -200.61543 -200.61543 -0.00017459343 7.0905286e-05 -8.5195062e-05 -0.00050949053 -200.61543 0 143601 -200.61543 -200.61543 0.00037138723 0.00039959936 0.00023605497 0.00047850736 -200.61543 0 Loop time of 26.7649 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 = -200.615141343 -200.615429512 -200.615429512 Force two-norm initial, final = 0.297583 3.33724e-06 Force max component initial, final = 0.209001 1.93753e-06 Final line search alpha, max atom move = 1 1.93753e-06 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.764 | 24.764 | 24.764 | 0.0 | 92.52 Neigh | 0.42985 | 0.42985 | 0.42985 | 0.0 | 1.61 Comm | 0.46307 | 0.46307 | 0.46307 | 0.0 | 1.73 Output | 0.00039005 | 0.00039005 | 0.00039005 | 0.0 | 0.00 Modify | 0.0015061 | 0.0015061 | 0.0015061 | 0.0 | 0.01 Other | | 1.106 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74178 ave 74178 max 74178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74178 Ave neighs/atom = 639.466 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 : 143601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143601 -200.59733 -200.59733 6.1248793 -38.541192 24.782197 32.133633 -200.59733 0 143700 -200.59751 -200.59751 -0.48300671 0.24304274 -1.1687201 -0.52334276 -200.59751 0 143800 -200.59751 -200.59751 -0.24671465 0.16722052 -0.14456043 -0.76280405 -200.59751 0 143900 -200.59751 -200.59751 0.068418354 0.033941648 0.075658744 0.095654669 -200.59751 0 144000 -200.59751 -200.59751 -0.13155099 -0.22334295 -0.049664507 -0.12164552 -200.59751 0 144100 -200.59751 -200.59751 0.032103958 0.018661922 0.047689093 0.029960859 -200.59751 0 144200 -200.59751 -200.59751 -0.0059793877 0.0070016399 -0.0012905731 -0.02364923 -200.59751 0 144300 -200.59751 -200.59751 -0.00019003736 -0.00014008105 9.4507123e-05 -0.00052453817 -200.59751 0 144400 -200.59751 -200.59751 -6.3285732e-05 -2.6991222e-05 3.7715857e-05 -0.00020058183 -200.59751 0 144500 -200.59751 -200.59751 -1.1064182e-05 -9.1128706e-05 -5.02084e-05 0.00010814456 -200.59751 0 144600 -200.59751 -200.59751 4.0153643e-06 5.7195661e-06 5.0182247e-06 1.3083021e-06 -200.59751 0 144700 -200.59751 -200.59751 -2.1608e-07 1.1361069e-05 8.9884908e-06 -2.09978e-05 -200.59751 0 144800 -200.59751 -200.59751 8.4410742e-09 7.562315e-09 1.9873579e-08 -2.1126715e-09 -200.59751 0 144801 -200.59751 -200.59751 -8.9766053e-10 -1.7868634e-09 -5.3041954e-10 -3.7569871e-10 -200.59751 0 Loop time of 49.0121 on 1 procs for 1200 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.597328494 -200.597510338 -200.597510338 Force two-norm initial, final = 0.228111 2.06628e-11 Force max component initial, final = 0.156082 7.23824e-12 Final line search alpha, max atom move = 1 7.23824e-12 Iterations, force evaluations = 1200 2399 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.319 | 46.319 | 46.319 | 0.0 | 94.50 Neigh | 0.42473 | 0.42473 | 0.42473 | 0.0 | 0.87 Comm | 0.71744 | 0.71744 | 0.71744 | 0.0 | 1.46 Output | 0.017026 | 0.017026 | 0.017026 | 0.0 | 0.03 Modify | 0.002744 | 0.002744 | 0.002744 | 0.0 | 0.01 Other | | 1.531 | | | 3.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74138 ave 74138 max 74138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74138 Ave neighs/atom = 639.121 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 144801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144801 -200.58574 -200.58574 4.0193653 -24.129757 15.456111 20.731742 -200.58574 0 144900 -200.58582 -200.58582 -0.010058257 -0.1577794 -0.0096895682 0.1372942 -200.58582 0 145000 -200.58582 -200.58582 0.10952461 0.065343751 0.18066489 0.082565177 -200.58582 0 145100 -200.58582 -200.58582 -0.0014445137 0.044248246 0.00072543207 -0.049307219 -200.58582 0 145200 -200.58582 -200.58582 0.0091014921 0.012893192 0.0065738539 0.00783743 -200.58582 0 145300 -200.58582 -200.58582 -0.002325378 -0.008890198 -0.0048729193 0.0067869832 -200.58582 0 145400 -200.58582 -200.58582 -0.0021762012 -0.0033951604 -0.0043125635 0.0011791204 -200.58582 0 145499 -200.58582 -200.58582 0.001879483 0.0027624344 -0.0027812862 0.0056573006 -200.58582 0 Loop time of 28.6205 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 = -200.585742773 -200.58582033 -200.58582033 Force two-norm initial, final = 0.144245 2.84165e-05 Force max component initial, final = 0.0977246 2.29107e-05 Final line search alpha, max atom move = 1 2.29107e-05 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.513 | 26.513 | 26.513 | 0.0 | 92.64 Neigh | 0.43779 | 0.43779 | 0.43779 | 0.0 | 1.53 Comm | 0.5192 | 0.5192 | 0.5192 | 0.0 | 1.81 Output | 0.020738 | 0.020738 | 0.020738 | 0.0 | 0.07 Modify | 0.0015888 | 0.0015888 | 0.0015888 | 0.0 | 0.01 Other | | 1.128 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74134 ave 74134 max 74134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74134 Ave neighs/atom = 639.086 Neighbor list builds = 32 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 145499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145499 -200.58138 -200.58138 1.5971342 -9.120245 5.5524701 8.3591775 -200.58138 0 145500 -200.58138 -200.58138 -1.6044327 -2.0683015 0.16589485 -2.9108914 -200.58138 0 145600 -200.5814 -200.5814 0.0050883555 0.09016131 0.06999137 -0.14488761 -200.5814 0 145700 -200.5814 -200.5814 -0.10361974 0.089486679 -0.089079954 -0.31126594 -200.5814 0 145800 -200.5814 -200.5814 -0.0044239201 0.031876686 -0.013103855 -0.032044591 -200.5814 0 145900 -200.5814 -200.5814 -0.00018927229 0.0011184099 0.010050714 -0.011736941 -200.5814 0 146000 -200.5814 -200.5814 -0.0027274704 -0.00092249708 -0.0054597283 -0.0018001859 -200.5814 0 146100 -200.5814 -200.5814 3.1175071e-05 0.0038134298 -0.0031109614 -0.00060894312 -200.5814 0 146200 -200.5814 -200.5814 0.0028707803 -0.0032762778 0.0053373829 0.0065512356 -200.5814 0 146300 -200.5814 -200.5814 -0.0002204009 -0.00029429376 -0.00024828372 -0.00011862522 -200.5814 0 146400 -200.5814 -200.5814 6.9408934e-05 4.5014872e-05 4.376309e-05 0.00011944884 -200.5814 0 146500 -200.5814 -200.5814 2.0495184e-06 3.9000676e-06 1.1976324e-06 1.0508552e-06 -200.5814 0 146531 -200.5814 -200.5814 8.9826528e-07 3.3450658e-07 1.6156827e-06 7.4460651e-07 -200.5814 0 Loop time of 41.829 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 = -200.581382528 -200.581395906 -200.581395906 Force two-norm initial, final = 0.0553694 7.44494e-09 Force max component initial, final = 0.0369378 6.54355e-09 Final line search alpha, max atom move = 1 6.54355e-09 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.36 | 39.36 | 39.36 | 0.0 | 94.10 Neigh | 0.072553 | 0.072553 | 0.072553 | 0.0 | 0.17 Comm | 0.64947 | 0.64947 | 0.64947 | 0.0 | 1.55 Output | 0.0006268 | 0.0006268 | 0.0006268 | 0.0 | 0.00 Modify | 0.0023406 | 0.0023406 | 0.0023406 | 0.0 | 0.01 Other | | 1.744 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74154 ave 74154 max 74154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74154 Ave neighs/atom = 639.259 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 : 146531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146531 -200.5846 -200.5846 -0.93694201 6.5700065 -4.0049762 -5.3758564 -200.5846 0 146600 -200.58461 -200.58461 -0.25245333 0.11088965 -0.16438831 -0.70386132 -200.58461 0 146700 -200.58461 -200.58461 0.0218827 -0.070441156 0.0061286836 0.12996057 -200.58461 0 146800 -200.58461 -200.58461 -0.065931597 -0.095190748 0.023511613 -0.12611566 -200.58461 0 146900 -200.58461 -200.58461 0.14642594 0.10357987 0.12175555 0.21394241 -200.58461 0 147000 -200.58461 -200.58461 0.027165246 0.024298991 0.020390463 0.036806285 -200.58461 0 147100 -200.58461 -200.58461 -0.01151033 -0.016550024 -0.013952929 -0.0040280382 -200.58461 0 147200 -200.58461 -200.58461 0.019449845 0.02629411 0.023510284 0.0085451399 -200.58461 0 147300 -200.58461 -200.58461 -0.0022166409 0.0013866357 -0.0048786371 -0.0031579213 -200.58461 0 147400 -200.58461 -200.58461 -0.00068955454 -0.00098207746 0.00097459213 -0.0020611783 -200.58461 0 147500 -200.58461 -200.58461 -0.0010332315 -0.0011593719 0.00023612371 -0.0021764463 -200.58461 0 147600 -200.58461 -200.58461 -0.0071870895 -0.0046776483 -0.027885591 0.011001971 -200.58461 0 147700 -200.58461 -200.58461 -0.00058218971 -0.00046628858 0.0005074226 -0.0017877032 -200.58461 0 147800 -200.58461 -200.58461 1.054783e-05 7.6592126e-05 -0.00017683713 0.0001318885 -200.58461 0 147812 -200.58461 -200.58461 -0.00017553543 -0.00031575574 7.1010401e-05 -0.00028186097 -200.58461 0 Loop time of 51.8121 on 1 procs for 1281 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.584598674 -200.584606107 -200.584606107 Force two-norm initial, final = 0.0383987 1.74347e-06 Force max component initial, final = 0.0266095 1.2788e-06 Final line search alpha, max atom move = 1 1.2788e-06 Iterations, force evaluations = 1281 2562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.923 | 48.923 | 48.923 | 0.0 | 94.42 Neigh | 0.12966 | 0.12966 | 0.12966 | 0.0 | 0.25 Comm | 0.83583 | 0.83583 | 0.83583 | 0.0 | 1.61 Output | 0.00071692 | 0.00071692 | 0.00071692 | 0.0 | 0.00 Modify | 0.0029724 | 0.0029724 | 0.0029724 | 0.0 | 0.01 Other | | 1.92 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74166 ave 74166 max 74166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74166 Ave neighs/atom = 639.362 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 : 147812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147812 -200.59512 -200.59512 -3.4166418 21.723789 -13.742543 -18.231172 -200.59512 0 147900 -200.59518 -200.59518 0.037862915 -0.36955473 -0.023258425 0.5064019 -200.59518 0 148000 -200.59518 -200.59518 0.10240536 0.1772233 0.32716104 -0.19716826 -200.59518 0 148100 -200.59518 -200.59518 0.12287424 0.17172366 -0.088120546 0.28501961 -200.59518 0 148200 -200.59518 -200.59518 0.12016953 0.1155949 -0.0018437868 0.24675749 -200.59518 0 148300 -200.59518 -200.59518 -0.0033754809 0.014421698 0.0094950341 -0.034043174 -200.59518 0 148400 -200.59518 -200.59518 0.02267873 0.029729134 0.024261219 0.014045839 -200.59518 0 148500 -200.59518 -200.59518 0.0085280226 0.0023933761 -0.0041406181 0.02733131 -200.59518 0 148600 -200.59518 -200.59518 0.0082049332 0.0089714431 0.020661571 -0.0050182147 -200.59518 0 148696 -200.59518 -200.59518 2.4030132e-05 -2.6151272e-05 -8.4163782e-05 0.00018240545 -200.59518 0 Loop time of 35.971 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 = -200.595116222 -200.595178413 -200.595178413 Force two-norm initial, final = 0.12853 8.46053e-07 Force max component initial, final = 0.0879838 7.38795e-07 Final line search alpha, max atom move = 1 7.38795e-07 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.406 | 33.406 | 33.406 | 0.0 | 92.87 Neigh | 0.21815 | 0.21815 | 0.21815 | 0.0 | 0.61 Comm | 0.64357 | 0.64357 | 0.64357 | 0.0 | 1.79 Output | 0.00046492 | 0.00046492 | 0.00046492 | 0.0 | 0.00 Modify | 0.022451 | 0.022451 | 0.022451 | 0.0 | 0.06 Other | | 1.68 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74158 ave 74158 max 74158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74158 Ave neighs/atom = 639.293 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 : 148696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148696 -200.61202 -200.61202 -5.6762001 35.663015 -23.055633 -29.635983 -200.61202 0 148700 -200.61209 -200.61209 17.329628 14.313334 -4.3321745 42.007723 -200.61209 0 148800 -200.61218 -200.61218 1.058495 0.91765118 0.22466409 2.0331698 -200.61218 0 148900 -200.61218 -200.61218 -0.02975931 -0.095591035 -0.055068163 0.061381267 -200.61218 0 149000 -200.61218 -200.61218 -0.34381659 -0.35353784 -0.43702144 -0.24089048 -200.61218 0 149100 -200.61218 -200.61218 -0.027033679 -0.004209066 -0.039431102 -0.037460869 -200.61218 0 149200 -200.61218 -200.61218 0.00098308443 0.0037581395 -0.00047680523 -0.00033208094 -200.61218 0 149300 -200.61218 -200.61218 -0.00012708635 0.00074191921 -0.0027131454 0.0015899672 -200.61218 0 149400 -200.61218 -200.61218 9.1560236e-06 -0.00042752508 0.00050875912 -5.3765966e-05 -200.61218 0 149402 -200.61218 -200.61218 0.00059026829 0.0004920474 0.00050703966 0.00077171783 -200.61218 0 Loop time of 29.9007 on 1 procs for 706 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 = -200.612020018 -200.612179123 -200.612179123 Force two-norm initial, final = 0.211097 4.24407e-06 Force max component initial, final = 0.144435 3.12567e-06 Final line search alpha, max atom move = 1 3.12567e-06 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.775 | 27.775 | 27.775 | 0.0 | 92.89 Neigh | 0.47446 | 0.47446 | 0.47446 | 0.0 | 1.59 Comm | 0.3895 | 0.3895 | 0.3895 | 0.0 | 1.30 Output | 0.0004611 | 0.0004611 | 0.0004611 | 0.0 | 0.00 Modify | 0.022086 | 0.022086 | 0.022086 | 0.0 | 0.07 Other | | 1.24 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9370 ave 9370 max 9370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74134 ave 74134 max 74134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74134 Ave neighs/atom = 639.086 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 : 149402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149402 -200.63373 -200.63373 -7.0470266 48.275859 -31.717594 -37.699345 -200.63373 0 149500 -200.63398 -200.63398 2.8232067 -0.1700881 4.7114679 3.9282402 -200.63398 0 149600 -200.634 -200.634 0.096415853 -0.023464516 0.043057592 0.26965448 -200.634 0 149700 -200.634 -200.634 0.10151235 0.011976607 0.17815995 0.11440048 -200.634 0 149800 -200.634 -200.634 0.033471075 0.046765089 0.0091409074 0.044507228 -200.634 0 149900 -200.634 -200.634 0.025503536 0.020955802 0.085378348 -0.029823541 -200.634 0 150000 -200.634 -200.634 0.014454545 0.035949716 0.018154869 -0.010740949 -200.634 0 150100 -200.634 -200.634 0.019557335 0.016919822 0.025831089 0.015921094 -200.634 0 150174 -200.634 -200.634 0.0029103663 0.0018077975 0.0024236569 0.0044996445 -200.634 0 Loop time of 33.7898 on 1 procs for 772 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 = -200.633729886 -200.633995833 -200.633995833 Force two-norm initial, final = 0.281013 2.38663e-05 Force max component initial, final = 0.195508 1.82243e-05 Final line search alpha, max atom move = 1 1.82243e-05 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.147 | 31.147 | 31.147 | 0.0 | 92.18 Neigh | 0.72115 | 0.72115 | 0.72115 | 0.0 | 2.13 Comm | 0.57286 | 0.57286 | 0.57286 | 0.0 | 1.70 Output | 0.00036907 | 0.00036907 | 0.00036907 | 0.0 | 0.00 Modify | 0.0018501 | 0.0018501 | 0.0018501 | 0.0 | 0.01 Other | | 1.347 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73934 ave 73934 max 73934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73934 Ave neighs/atom = 637.362 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 : 150174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150174 -200.65799 -200.65799 -8.0619561 57.728586 -39.706123 -42.208332 -200.65799 0 150200 -200.65829 -200.65829 1.0686633 2.4610439 1.9283393 -1.1833933 -200.65829 0 150300 -200.65833 -200.65833 0.085841362 0.51314708 -0.3815213 0.1258983 -200.65833 0 150400 -200.65833 -200.65833 -0.22575068 -0.20257868 -0.40449621 -0.070177149 -200.65833 0 150500 -200.65833 -200.65833 0.0033954614 0.023047563 0.015546404 -0.028407583 -200.65833 0 150600 -200.65833 -200.65833 -0.0023717426 0.0061956445 -0.0068821619 -0.0064287104 -200.65833 0 150700 -200.65833 -200.65833 -0.0010003829 -7.9510306e-05 0.0019789567 -0.0049005952 -200.65833 0 150800 -200.65833 -200.65833 0.00064115477 0.0011573798 0.00055732955 0.00020875499 -200.65833 0 150900 -200.65833 -200.65833 0.00015304374 -9.4371202e-05 -0.00010430304 0.00065780545 -200.65833 0 150936 -200.65833 -200.65833 -3.6506976e-07 2.5448439e-06 -1.4766952e-05 1.1126899e-05 -200.65833 0 Loop time of 33.4227 on 1 procs for 762 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.65798565 -200.658330151 -200.658330151 Force two-norm initial, final = 0.332987 2.75661e-07 Force max component initial, final = 0.233775 6.23564e-08 Final line search alpha, max atom move = 0.5 3.11782e-08 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.877 | 30.877 | 30.877 | 0.0 | 92.38 Neigh | 0.62177 | 0.62177 | 0.62177 | 0.0 | 1.86 Comm | 0.49904 | 0.49904 | 0.49904 | 0.0 | 1.49 Output | 0.00045848 | 0.00045848 | 0.00045848 | 0.0 | 0.00 Modify | 0.022522 | 0.022522 | 0.022522 | 0.0 | 0.07 Other | | 1.402 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74166 ave 74166 max 74166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74166 Ave neighs/atom = 639.362 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 : 150936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150936 -200.68187 -200.68187 -7.6996728 64.430562 -46.488907 -41.040673 -200.68187 0 151000 -200.6822 -200.6822 1.5065002 0.055085557 1.7917379 2.6726772 -200.6822 0 151100 -200.68222 -200.68222 0.45837614 1.2598186 1.1942481 -1.0789383 -200.68222 0 151200 -200.68222 -200.68222 0.17168483 -0.25821145 0.085575263 0.68769069 -200.68222 0 151300 -200.68223 -200.68223 -0.13645481 -0.12071534 -0.16919866 -0.11945044 -200.68223 0 151400 -200.68223 -200.68223 0.057827821 0.043226826 0.033097377 0.097159259 -200.68223 0 151500 -200.68223 -200.68223 0.0040432453 -0.014169447 -0.0025537576 0.028852941 -200.68223 0 151600 -200.68223 -200.68223 0.019903612 0.017043906 0.0088970742 0.033769856 -200.68223 0 151700 -200.68223 -200.68223 4.2933231e-05 0.0014830576 -0.0015570155 0.00020275751 -200.68223 0 151800 -200.68223 -200.68223 2.0411671e-05 -9.9645058e-05 4.3066407e-06 0.00015657343 -200.68223 0 151865 -200.68223 -200.68223 4.5816004e-08 3.8946579e-09 1.1660765e-07 1.6945706e-08 -200.68223 0 Loop time of 41.7631 on 1 procs for 929 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.68187036 -200.682225897 -200.682225897 Force two-norm initial, final = 0.363651 2.64704e-09 Force max component initial, final = 0.2609 6.62309e-10 Final line search alpha, max atom move = 0.5 3.31154e-10 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.873 | 37.873 | 37.873 | 0.0 | 90.69 Neigh | 1.8064 | 1.8064 | 1.8064 | 0.0 | 4.33 Comm | 0.66845 | 0.66845 | 0.66845 | 0.0 | 1.60 Output | 0.00047493 | 0.00047493 | 0.00047493 | 0.0 | 0.00 Modify | 0.002332 | 0.002332 | 0.002332 | 0.0 | 0.01 Other | | 1.413 | | | 3.38 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: 74150 ave 74150 max 74150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74150 Ave neighs/atom = 639.224 Neighbor list builds = 156 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 151865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151865 -200.7019 -200.7019 -6.7552415 66.568057 -52.109495 -34.724286 -200.7019 0 151900 -200.70217 -200.70217 0.68114658 -0.64301376 3.0296993 -0.34324575 -200.70217 0 152000 -200.70219 -200.70219 0.12579943 0.025021341 0.5899953 -0.23761835 -200.70219 0 152100 -200.70219 -200.70219 0.080836389 0.097101583 -0.0042017695 0.14960935 -200.70219 0 152200 -200.70219 -200.70219 -0.032583797 0.018748816 -0.28940042 0.17290022 -200.70219 0 152300 -200.70219 -200.70219 0.066436643 0.12524962 0.11499073 -0.040930416 -200.70219 0 152400 -200.70219 -200.70219 -0.00091678104 -0.0011748013 -0.0013141603 -0.00026138148 -200.70219 0 152476 -200.70219 -200.70219 0.000594142 0.00055165442 0.00044329649 0.00078747509 -200.70219 0 Loop time of 26.4917 on 1 procs for 611 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 = -200.701900783 -200.702188432 -200.702188432 Force two-norm initial, final = 0.371118 4.51011e-06 Force max component initial, final = 0.26954 3.18883e-06 Final line search alpha, max atom move = 1 3.18883e-06 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.365 | 24.365 | 24.365 | 0.0 | 91.97 Neigh | 0.4625 | 0.4625 | 0.4625 | 0.0 | 1.75 Comm | 0.54635 | 0.54635 | 0.54635 | 0.0 | 2.06 Output | 0.00031304 | 0.00031304 | 0.00031304 | 0.0 | 0.00 Modify | 0.0014858 | 0.0014858 | 0.0014858 | 0.0 | 0.01 Other | | 1.116 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74310 ave 74310 max 74310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74310 Ave neighs/atom = 640.603 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 : 152476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152476 -200.71425 -200.71425 -3.9321705 64.867998 -55.548415 -21.116094 -200.71425 0 152500 -200.71441 -200.71441 -0.3313987 -0.11631763 -0.55687562 -0.32100284 -200.71441 0 152600 -200.71442 -200.71442 0.15553976 0.54131784 0.037891073 -0.11258962 -200.71442 0 152700 -200.71442 -200.71442 -0.16519484 -0.44778486 -0.13656951 0.088769847 -200.71442 0 152800 -200.71442 -200.71442 -0.29119955 -0.25950442 -0.21336771 -0.40072653 -200.71442 0 152900 -200.71442 -200.71442 -0.11119698 -0.098605061 -0.15477971 -0.080206177 -200.71442 0 153000 -200.71442 -200.71442 -0.071739578 -0.071563036 -0.083788288 -0.05986741 -200.71442 0 153100 -200.71442 -200.71442 0.0097517508 0.032755568 0.023136005 -0.026636321 -200.71442 0 153200 -200.71442 -200.71442 0.0045007698 0.003336162 0.0043889006 0.0057772469 -200.71442 0 153300 -200.71442 -200.71442 0.0042871523 -0.0013633062 0.007689098 0.0065356653 -200.71442 0 153400 -200.71442 -200.71442 0.00028011084 0.00044219673 -5.1842922e-05 0.00044997872 -200.71442 0 153500 -200.71442 -200.71442 0.00028845292 0.00020857404 0.00025996033 0.00039682439 -200.71442 0 153600 -200.71442 -200.71442 1.3582242e-05 1.6582115e-05 0.00013442583 -0.00011026122 -200.71442 0 153603 -200.71442 -200.71442 -1.0954828e-05 0.00020517771 3.1836363e-05 -0.00026987855 -200.71442 0 Loop time of 48.4192 on 1 procs for 1127 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 = -200.714251895 -200.714424049 -200.714424049 Force two-norm initial, final = 0.356628 1.39575e-06 Force max component initial, final = 0.262641 1.09276e-06 Final line search alpha, max atom move = 1 1.09276e-06 Iterations, force evaluations = 1127 2253 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.526 | 45.526 | 45.526 | 0.0 | 94.03 Neigh | 0.21204 | 0.21204 | 0.21204 | 0.0 | 0.44 Comm | 0.75543 | 0.75543 | 0.75543 | 0.0 | 1.56 Output | 0.00064158 | 0.00064158 | 0.00064158 | 0.0 | 0.00 Modify | 0.023169 | 0.023169 | 0.023169 | 0.0 | 0.05 Other | | 1.901 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74726 ave 74726 max 74726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74726 Ave neighs/atom = 644.19 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 153603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153603 -200.71523 -200.71523 -0.24643407 58.113139 -57.302331 -1.550111 -200.71523 0 153700 -200.71533 -200.71533 0.37778177 0.15681872 0.14123181 0.83529479 -200.71533 0 153800 -200.71533 -200.71533 -0.084955903 -0.083808901 -0.029718863 -0.14133994 -200.71533 0 153900 -200.71533 -200.71533 -0.03447872 -0.061261615 -0.03186109 -0.010313456 -200.71533 0 154000 -200.71533 -200.71533 0.00088654244 0.034964645 -0.017149463 -0.015155554 -200.71533 0 154100 -200.71533 -200.71533 -0.012020478 -0.015822499 -0.0040606706 -0.016178263 -200.71533 0 154200 -200.71533 -200.71533 0.0023780738 0.0063743742 0.0057329997 -0.0049731524 -200.71533 0 154300 -200.71533 -200.71533 0.001862818 -4.3660066e-05 0.0020775607 0.0035545535 -200.71533 0 154378 -200.71533 -200.71533 1.2865678e-06 -2.4947977e-05 8.0609625e-05 -5.1801944e-05 -200.71533 0 Loop time of 33.1823 on 1 procs for 775 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 = -200.715233364 -200.715326084 -200.715326084 Force two-norm initial, final = 0.330533 4.42449e-07 Force max component initial, final = 0.235285 3.26485e-07 Final line search alpha, max atom move = 1 3.26485e-07 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.088 | 31.088 | 31.088 | 0.0 | 93.69 Neigh | 0.078178 | 0.078178 | 0.078178 | 0.0 | 0.24 Comm | 0.49001 | 0.49001 | 0.49001 | 0.0 | 1.48 Output | 0.037196 | 0.037196 | 0.037196 | 0.0 | 0.11 Modify | 0.0019536 | 0.0019536 | 0.0019536 | 0.0 | 0.01 Other | | 1.487 | | | 4.48 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: 74734 ave 74734 max 74734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74734 Ave neighs/atom = 644.259 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 : 154378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154378 -200.70185 -200.70185 4.532587 46.683802 -56.511216 23.425174 -200.70185 0 154400 -200.702 -200.702 0.66621828 0.15461604 -1.8411168 3.6851556 -200.702 0 154500 -200.70202 -200.70202 -0.0073083272 0.16867345 0.12013363 -0.31073206 -200.70202 0 154600 -200.70202 -200.70202 0.037920883 -0.062196214 -0.0087858322 0.18474469 -200.70202 0 154700 -200.70202 -200.70202 0.0041737976 0.077413721 0.0024561389 -0.067348467 -200.70202 0 154800 -200.70202 -200.70202 -9.7555048e-05 0.00032735378 -7.9105542e-05 -0.00054091339 -200.70202 0 154816 -200.70202 -200.70202 -0.00028754602 0.00047852821 -0.0012267096 -0.00011445668 -200.70202 0 Loop time of 19.1136 on 1 procs for 438 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 = -200.701852921 -200.702018301 -200.702018301 Force two-norm initial, final = 0.312205 1.12747e-05 Force max component initial, final = 0.228798 4.96851e-06 Final line search alpha, max atom move = 1 4.96851e-06 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.94 | 17.94 | 17.94 | 0.0 | 93.86 Neigh | 0.35005 | 0.35005 | 0.35005 | 0.0 | 1.83 Comm | 0.22279 | 0.22279 | 0.22279 | 0.0 | 1.17 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.00 Modify | 0.0010481 | 0.0010481 | 0.0010481 | 0.0 | 0.01 Other | | 0.599 | | | 3.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74854 ave 74854 max 74854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74854 Ave neighs/atom = 645.293 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 : 154816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154816 -200.67248 -200.67248 9.8267144 31.529292 -53.772298 51.723149 -200.67248 0 154900 -200.67296 -200.67296 0.84203567 0.97355246 0.016713218 1.5358413 -200.67296 0 155000 -200.67296 -200.67296 -0.23617577 -0.22198495 -0.23076342 -0.25577893 -200.67296 0 155100 -200.67296 -200.67296 -0.057540266 -0.22851088 -0.01613185 0.07202193 -200.67296 0 155200 -200.67296 -200.67296 -0.12536275 -0.074835792 -0.22456085 -0.076691596 -200.67296 0 155300 -200.67296 -200.67296 -0.043239522 -0.039605593 -0.028824185 -0.06128879 -200.67296 0 155400 -200.67297 -200.67297 -0.080538215 -0.097070178 -0.11010222 -0.034442243 -200.67297 0 155500 -200.67297 -200.67297 -0.01563523 0.029481898 -0.070779454 -0.0056081351 -200.67297 0 155600 -200.67297 -200.67297 -0.0001194267 -0.00023366709 2.4196538e-05 -0.00014880953 -200.67297 0 155700 -200.67297 -200.67297 -5.8706413e-06 8.3136853e-06 2.421987e-05 -5.0145479e-05 -200.67297 0 155800 -200.67297 -200.67297 -5.520872e-07 -8.6479306e-07 -1.7120936e-06 9.206251e-07 -200.67297 0 155852 -200.67297 -200.67297 -2.6413148e-08 9.9856474e-08 -2.439456e-07 6.4849679e-08 -200.67297 0 Loop time of 44.74 on 1 procs for 1036 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 = -200.672480298 -200.672965097 -200.672965097 Force two-norm initial, final = 0.330708 1.10194e-09 Force max component initial, final = 0.217717 9.8809e-10 Final line search alpha, max atom move = 1 9.8809e-10 Iterations, force evaluations = 1036 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.761 | 41.761 | 41.761 | 0.0 | 93.34 Neigh | 0.56151 | 0.56151 | 0.56151 | 0.0 | 1.26 Comm | 0.6957 | 0.6957 | 0.6957 | 0.0 | 1.55 Output | 0.00053787 | 0.00053787 | 0.00053787 | 0.0 | 0.00 Modify | 0.0024092 | 0.0024092 | 0.0024092 | 0.0 | 0.01 Other | | 1.718 | | | 3.84 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: 74938 ave 74938 max 74938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74938 Ave neighs/atom = 646.017 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 : 155852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155852 -200.62724 -200.62724 15.079341 13.830983 -49.304628 80.711667 -200.62724 0 155900 -200.62825 -200.62825 -0.41392003 -1.1640419 -0.20312451 0.12540628 -200.62825 0 156000 -200.6283 -200.6283 0.15383971 0.13994249 -0.15379709 0.47537372 -200.6283 0 156100 -200.6283 -200.6283 -0.10649229 -0.24193136 -0.074241632 -0.0033038931 -200.6283 0 156200 -200.6283 -200.6283 -0.059341506 0.078358363 0.0056685797 -0.26205146 -200.6283 0 156300 -200.6283 -200.6283 -0.017976319 0.06300385 -0.074014875 -0.042917932 -200.6283 0 156400 -200.6283 -200.6283 -0.0052060899 0.0080584197 -0.018725318 -0.0049513714 -200.6283 0 156500 -200.6283 -200.6283 -0.0085474684 0.010848716 -0.0076240256 -0.028867095 -200.6283 0 156600 -200.6283 -200.6283 5.7823079e-05 0.00043007397 0.00019054642 -0.00044715116 -200.6283 0 156700 -200.6283 -200.6283 5.4288792e-05 2.782481e-05 0.0006894838 -0.00055444223 -200.6283 0 156800 -200.6283 -200.6283 -0.00018582042 -0.0002155037 0.00035817339 -0.00070013095 -200.6283 0 156801 -200.6283 -200.6283 -0.00028237542 -0.0005125672 -0.00034233762 7.7785599e-06 -200.6283 0 Loop time of 41.5019 on 1 procs for 949 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 = -200.627243705 -200.62830215 -200.62830215 Force two-norm initial, final = 0.392583 2.56636e-06 Force max component initial, final = 0.326818 2.07564e-06 Final line search alpha, max atom move = 1 2.07564e-06 Iterations, force evaluations = 949 1897 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.222 | 38.222 | 38.222 | 0.0 | 92.10 Neigh | 0.95931 | 0.95931 | 0.95931 | 0.0 | 2.31 Comm | 0.6191 | 0.6191 | 0.6191 | 0.0 | 1.49 Output | 0.021363 | 0.021363 | 0.021363 | 0.0 | 0.05 Modify | 0.043337 | 0.043337 | 0.043337 | 0.0 | 0.10 Other | | 1.636 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74922 ave 74922 max 74922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74922 Ave neighs/atom = 645.879 Neighbor list builds = 76 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 : 156801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156801 -200.56808 -200.56808 19.808732 -4.367322 -43.645023 107.43854 -200.56808 0 156900 -200.56983 -200.56983 1.0350939 1.1397999 -0.35101046 2.3164921 -200.56983 0 157000 -200.56985 -200.56985 0.097037679 0.076742591 -0.26985721 0.48422766 -200.56985 0 157100 -200.56986 -200.56986 -0.10351328 -0.068194186 -0.5107382 0.26839254 -200.56986 0 157200 -200.56986 -200.56986 0.081117794 0.74281309 -0.47234565 -0.027114055 -200.56986 0 157300 -200.56986 -200.56986 0.047315984 0.075759727 0.017714055 0.048474169 -200.56986 0 157400 -200.56986 -200.56986 0.00056952314 0.00072836003 0.00044324814 0.00053696125 -200.56986 0 157500 -200.56986 -200.56986 -4.4767737e-05 -8.6708965e-06 -4.5600912e-05 -8.0031402e-05 -200.56986 0 157503 -200.56986 -200.56986 5.6064871e-06 -5.0385948e-05 8.9220314e-05 -2.2014905e-05 -200.56986 0 Loop time of 31.5091 on 1 procs for 702 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 = -200.568080344 -200.569862972 -200.569862972 Force two-norm initial, final = 0.477896 6.25172e-07 Force max component initial, final = 0.435097 3.61446e-07 Final line search alpha, max atom move = 1 3.61446e-07 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.297 | 28.297 | 28.297 | 0.0 | 89.81 Neigh | 1.4408 | 1.4408 | 1.4408 | 0.0 | 4.57 Comm | 0.52926 | 0.52926 | 0.52926 | 0.0 | 1.68 Output | 0.020752 | 0.020752 | 0.020752 | 0.0 | 0.07 Modify | 0.0017033 | 0.0017033 | 0.0017033 | 0.0 | 0.01 Other | | 1.219 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74894 ave 74894 max 74894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74894 Ave neighs/atom = 645.638 Neighbor list builds = 110 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 157503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157503 -200.4983 -200.4983 23.579396 -21.100516 -37.477935 129.31664 -200.4983 0 157600 -200.50071 -200.50071 -0.58491749 -3.0060409 5.5732048 -4.3219163 -200.50071 0 157700 -200.50078 -200.50078 0.21802752 0.64563451 0.12182904 -0.11338098 -200.50078 0 157800 -200.50078 -200.50078 -0.096108547 -0.078551084 -0.081438967 -0.12833559 -200.50078 0 157900 -200.50078 -200.50078 0.0033266905 0.024180516 -0.055076132 0.040875688 -200.50078 0 158000 -200.50078 -200.50078 -0.00018612694 -0.0002822956 -0.00027371098 -2.3742327e-06 -200.50078 0 158100 -200.50078 -200.50078 -3.4259203e-05 0.00043512248 -0.00091005192 0.00037215183 -200.50078 0 158200 -200.50078 -200.50078 7.2450897e-08 -1.3121823e-07 -4.9280922e-09 3.5349901e-07 -200.50078 0 158300 -200.50078 -200.50078 -1.3174219e-07 -1.1450565e-06 5.580834e-07 1.9174648e-07 -200.50078 0 158313 -200.50078 -200.50078 2.1233167e-07 -2.593157e-07 8.8111829e-07 1.5192418e-08 -200.50078 0 Loop time of 33.7189 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 = -200.498297363 -200.500781263 -200.500781263 Force two-norm initial, final = 0.561619 3.87933e-09 Force max component initial, final = 0.523788 3.57008e-09 Final line search alpha, max atom move = 1 3.57008e-09 Iterations, force evaluations = 810 1619 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.909 | 30.909 | 30.909 | 0.0 | 91.67 Neigh | 1.0339 | 1.0339 | 1.0339 | 0.0 | 3.07 Comm | 0.51464 | 0.51464 | 0.51464 | 0.0 | 1.53 Output | 0.00043535 | 0.00043535 | 0.00043535 | 0.0 | 0.00 Modify | 0.0018668 | 0.0018668 | 0.0018668 | 0.0 | 0.01 Other | | 1.259 | | | 3.73 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: 74882 ave 74882 max 74882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74882 Ave neighs/atom = 645.534 Neighbor list builds = 85 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 : 158313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158313 -200.42192 -200.42192 26.111183 -35.131675 -31.187285 144.65251 -200.42192 0 158400 -200.42487 -200.42487 1.8074178 -8.6026109 -3.2359771 17.260842 -200.42487 0 158500 -200.42491 -200.42491 0.11656213 0.023733937 0.057325833 0.26862663 -200.42491 0 158600 -200.42491 -200.42491 0.10787002 0.14875097 -0.21363605 0.38849514 -200.42491 0 158700 -200.42491 -200.42491 0.0049900658 0.0020186529 0.0062521165 0.0066994281 -200.42491 0 158767 -200.42491 -200.42491 0.0037050701 0.0045995053 0.004066185 0.0024495202 -200.42491 0 Loop time of 20.7028 on 1 procs for 454 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 = -200.421917946 -200.424912632 -200.424912632 Force two-norm initial, final = 0.626742 2.70266e-05 Force max component initial, final = 0.586031 1.86427e-05 Final line search alpha, max atom move = 1 1.86427e-05 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.007 | 18.007 | 18.007 | 0.0 | 86.98 Neigh | 1.6196 | 1.6196 | 1.6196 | 0.0 | 7.82 Comm | 0.43252 | 0.43252 | 0.43252 | 0.0 | 2.09 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.00 Modify | 0.0011692 | 0.0011692 | 0.0011692 | 0.0 | 0.01 Other | | 0.6423 | | | 3.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9353 ave 9353 max 9353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74882 ave 74882 max 74882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74882 Ave neighs/atom = 645.534 Neighbor list builds = 144 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 : 158767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158767 -200.34302 -200.34302 27.489738 -45.364073 -25.348176 153.18146 -200.34302 0 158800 -200.34605 -200.34605 2.1251155 -0.3051404 -2.2847421 8.9652289 -200.34605 0 158900 -200.34622 -200.34622 -2.3736202 -1.2176938 -2.9944474 -2.9087193 -200.34622 0 159000 -200.34624 -200.34624 0.17032469 -0.11699617 0.54205861 0.085911627 -200.34624 0 159100 -200.34624 -200.34624 -0.28350134 -0.52058853 -0.5418465 0.21193101 -200.34624 0 159200 -200.34624 -200.34624 0.05041417 0.013548717 0.11250826 0.025185533 -200.34624 0 159300 -200.34624 -200.34624 -0.043082639 -0.029632912 -0.075526569 -0.024088437 -200.34624 0 159400 -200.34624 -200.34624 0.051441517 0.043394329 0.090674775 0.020255448 -200.34624 0 159500 -200.34624 -200.34624 -0.016731085 -0.0098320021 -0.024617302 -0.01574395 -200.34624 0 159600 -200.34624 -200.34624 6.7101667e-05 8.2428673e-05 9.75192e-05 2.1357128e-05 -200.34624 0 159700 -200.34624 -200.34624 -1.1172065e-07 -1.6065619e-07 -2.7941154e-07 1.0490577e-07 -200.34624 0 159800 -200.34624 -200.34624 5.4577597e-08 2.7169976e-07 -9.6070137e-09 -9.8359953e-08 -200.34624 0 159884 -200.34624 -200.34624 8.2858453e-10 1.2127583e-09 -4.8170483e-11 1.3211657e-09 -200.34624 0 Loop time of 49.2468 on 1 procs for 1117 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 = -200.343018164 -200.34624351 -200.34624351 Force two-norm initial, final = 0.666339 8.17486e-12 Force max component initial, final = 0.620737 5.35234e-12 Final line search alpha, max atom move = 1 5.35234e-12 Iterations, force evaluations = 1117 2233 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.04 | 45.04 | 45.04 | 0.0 | 91.46 Neigh | 1.3799 | 1.3799 | 1.3799 | 0.0 | 2.80 Comm | 0.76178 | 0.76178 | 0.76178 | 0.0 | 1.55 Output | 0.00060868 | 0.00060868 | 0.00060868 | 0.0 | 0.00 Modify | 0.0027237 | 0.0027237 | 0.0027237 | 0.0 | 0.01 Other | | 2.061 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75010 ave 75010 max 75010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75010 Ave neighs/atom = 646.638 Neighbor list builds = 124 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 : 159884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159884 -200.26533 -200.26533 27.41095 -51.134589 -20.142883 153.51032 -200.26533 0 159900 -200.268 -200.268 8.9130466 -8.0811197 35.858185 -1.0379251 -200.268 0 160000 -200.26847 -200.26847 0.14232741 0.27170227 0.24583412 -0.090554158 -200.26847 0 160100 -200.26848 -200.26848 0.057829115 0.015735119 0.079103543 0.078648683 -200.26848 0 160200 -200.26848 -200.26848 -0.0089681439 -0.059592833 -0.068769063 0.10145746 -200.26848 0 160300 -200.26848 -200.26848 0.0028199643 0.00098793307 0.00071468893 0.0067572709 -200.26848 0 160400 -200.26848 -200.26848 0.00033106807 -0.00086554238 -0.00043120739 0.002289954 -200.26848 0 160500 -200.26848 -200.26848 -0.0038976512 -0.0055057507 0.0020403567 -0.0082275597 -200.26848 0 160600 -200.26848 -200.26848 -9.9996629e-05 -0.0002961847 6.0645915e-05 -6.44511e-05 -200.26848 0 160615 -200.26848 -200.26848 -1.4041998e-07 3.8580357e-06 6.0105496e-06 -1.0289845e-05 -200.26848 0 Loop time of 32.2842 on 1 procs for 731 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.265327716 -200.268477956 -200.268477956 Force two-norm initial, final = 0.671552 3.52577e-07 Force max component initial, final = 0.622236 7.18142e-08 Final line search alpha, max atom move = 0.5 3.59071e-08 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.113 | 29.113 | 29.113 | 0.0 | 90.18 Neigh | 0.99776 | 0.99776 | 0.99776 | 0.0 | 3.09 Comm | 0.57977 | 0.57977 | 0.57977 | 0.0 | 1.80 Output | 0.0004518 | 0.0004518 | 0.0004518 | 0.0 | 0.00 Modify | 0.0017486 | 0.0017486 | 0.0017486 | 0.0 | 0.01 Other | | 1.591 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74934 ave 74934 max 74934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74934 Ave neighs/atom = 645.983 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 : 160615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160615 -200.19195 -200.19195 26.175993 -53.336187 -15.749004 147.61317 -200.19195 0 160700 -200.1947 -200.1947 -5.8078648 -11.318379 -1.1388005 -4.9664145 -200.1947 0 160800 -200.19477 -200.19477 -0.2560185 0.38165178 -0.550753 -0.59895428 -200.19477 0 160900 -200.19477 -200.19477 -0.17986252 0.33105399 -0.052852687 -0.81778886 -200.19477 0 161000 -200.19478 -200.19478 -0.40021369 -1.373453 -0.21962316 0.3924351 -200.19478 0 161100 -200.19478 -200.19478 0.14743828 0.18062158 0.24216085 0.019532394 -200.19478 0 161200 -200.19478 -200.19478 -0.0098020934 0.025801648 0.001703743 -0.056911671 -200.19478 0 161300 -200.19478 -200.19478 0.0028606072 0.005657783 0.0021574521 0.00076658662 -200.19478 0 161400 -200.19478 -200.19478 -0.00018965209 -0.00069845387 -0.00052104725 0.00065054484 -200.19478 0 161500 -200.19478 -200.19478 1.3014965e-05 -0.0001080741 -1.5715228e-05 0.00016283422 -200.19478 0 161600 -200.19478 -200.19478 0.00070859929 0.00055895107 0.00049966393 0.0010671829 -200.19478 0 161700 -200.19478 -200.19478 -9.271812e-07 -2.112362e-06 2.3883491e-06 -3.0575307e-06 -200.19478 0 161738 -200.19478 -200.19478 -4.7975798e-10 9.0436742e-08 8.3060809e-08 -1.7493682e-07 -200.19478 0 Loop time of 49.1006 on 1 procs for 1123 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.191946596 -200.194776816 -200.194776816 Force two-norm initial, final = 0.649515 7.50471e-09 Force max component initial, final = 0.598499 1.84429e-09 Final line search alpha, max atom move = 0.5 9.22144e-10 Iterations, force evaluations = 1123 2245 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.141 | 45.141 | 45.141 | 0.0 | 91.94 Neigh | 1.2248 | 1.2248 | 1.2248 | 0.0 | 2.49 Comm | 0.77624 | 0.77624 | 0.77624 | 0.0 | 1.58 Output | 0.00059628 | 0.00059628 | 0.00059628 | 0.0 | 0.00 Modify | 0.0027256 | 0.0027256 | 0.0027256 | 0.0 | 0.01 Other | | 1.955 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74866 ave 74866 max 74866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74866 Ave neighs/atom = 645.397 Neighbor list builds = 105 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 : 161738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161738 -200.12535 -200.12535 23.828595 -52.001707 -12.05251 135.54 -200.12535 0 161800 -200.12755 -200.12755 9.5955192 10.02059 10.061641 8.7043265 -200.12755 0 161900 -200.12766 -200.12766 0.66415947 2.2879241 -0.34473514 0.049289488 -200.12766 0 162000 -200.12768 -200.12768 0.19799912 0.72884869 -0.98575244 0.85090112 -200.12768 0 162100 -200.12768 -200.12768 -0.22992547 -2.3336039 0.86769722 0.77613024 -200.12768 0 162200 -200.12769 -200.12769 0.055290485 0.064220029 0.071152142 0.030499285 -200.12769 0 162300 -200.12769 -200.12769 -0.027961478 -0.037905367 -0.001339347 -0.04463972 -200.12769 0 162400 -200.12769 -200.12769 -0.052118307 -0.065152006 0.013029033 -0.10423195 -200.12769 0 162500 -200.12769 -200.12769 0.015134981 -0.0041155203 0.035502678 0.014017784 -200.12769 0 162600 -200.12769 -200.12769 0.0017187709 0.00094899668 0.0010385786 0.0031687373 -200.12769 0 162700 -200.12769 -200.12769 0.0022635025 0.0024355091 0.0029450573 0.001409941 -200.12769 0 162800 -200.12769 -200.12769 0.0037551055 0.0038093326 0.0038641809 0.003591803 -200.12769 0 162900 -200.12769 -200.12769 -9.2561526e-06 0.00019679021 1.7186222e-06 -0.00022627729 -200.12769 0 163000 -200.12769 -200.12769 -0.00010435299 -0.00019681675 -0.00019841346 8.2171236e-05 -200.12769 0 163100 -200.12769 -200.12769 0.00011060133 2.6101048e-06 0.00015478055 0.00017441334 -200.12769 0 163200 -200.12769 -200.12769 6.3151538e-07 -1.0329561e-06 5.2668706e-06 -2.3393683e-06 -200.12769 0 163300 -200.12769 -200.12769 -1.2539006e-09 -1.3555796e-08 -3.7614801e-09 1.3555575e-08 -200.12769 0 163400 -200.12769 -200.12769 3.7595051e-10 -3.1527513e-10 2.4703161e-09 -1.0271894e-09 -200.12769 0 163404 -200.12769 -200.12769 -2.813209e-10 1.0224066e-09 -4.2710822e-09 2.4047129e-09 -200.12769 0 Loop time of 73.8347 on 1 procs for 1666 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 = -200.12534653 -200.127686283 -200.127686283 Force two-norm initial, final = 0.599745 2.16143e-11 Force max component initial, final = 0.549698 1.73252e-11 Final line search alpha, max atom move = 1 1.73252e-11 Iterations, force evaluations = 1666 3332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.885 | 66.885 | 66.885 | 0.0 | 90.59 Neigh | 2.7689 | 2.7689 | 2.7689 | 0.0 | 3.75 Comm | 1.3377 | 1.3377 | 1.3377 | 0.0 | 1.81 Output | 0.00093532 | 0.00093532 | 0.00093532 | 0.0 | 0.00 Modify | 0.046272 | 0.046272 | 0.046272 | 0.0 | 0.06 Other | | 2.796 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74790 ave 74790 max 74790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74790 Ave neighs/atom = 644.741 Neighbor list builds = 218 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 163404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163404 -200.0674 -200.0674 20.694953 -47.720617 -9.0807539 118.88623 -200.0674 0 163500 -200.06916 -200.06916 -4.412386 -1.0629436 -6.0968972 -6.077317 -200.06916 0 163600 -200.06917 -200.06917 -0.19648393 -0.19328704 -0.5224096 0.12624485 -200.06917 0 163700 -200.06917 -200.06917 -0.41381364 -0.74560412 -0.3997166 -0.096120198 -200.06917 0 163800 -200.06917 -200.06917 0.090903376 0.064242631 0.13348619 0.074981304 -200.06917 0 163900 -200.06917 -200.06917 -0.12230062 -0.19561926 -0.10318553 -0.068097082 -200.06917 0 164000 -200.06917 -200.06917 -0.032754174 -0.11571286 -0.0028172825 0.020267621 -200.06917 0 164100 -200.06917 -200.06917 0.0024141659 -0.00030990601 0.0034268936 0.0041255101 -200.06917 0 164200 -200.06917 -200.06917 0.00010119945 0.00023255595 6.160058e-05 9.4418231e-06 -200.06917 0 164300 -200.06917 -200.06917 1.221284e-05 2.4506583e-07 3.6980645e-05 -5.8719105e-07 -200.06917 0 164400 -200.06917 -200.06917 8.8108791e-07 8.638011e-08 2.6263284e-06 -6.9444807e-08 -200.06917 0 164406 -200.06917 -200.06917 3.4328035e-07 5.0045931e-07 4.5797968e-08 4.8358377e-07 -200.06917 0 Loop time of 44.0441 on 1 procs for 1002 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 = -200.067398737 -200.0691741 -200.0691741 Force two-norm initial, final = 0.528712 2.9403e-09 Force max component initial, final = 0.48228 2.03107e-09 Final line search alpha, max atom move = 1 2.03107e-09 Iterations, force evaluations = 1002 2003 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.225 | 40.225 | 40.225 | 0.0 | 91.33 Neigh | 1.2787 | 1.2787 | 1.2787 | 0.0 | 2.90 Comm | 0.56952 | 0.56952 | 0.56952 | 0.0 | 1.29 Output | 0.021033 | 0.021033 | 0.021033 | 0.0 | 0.05 Modify | 0.0023735 | 0.0023735 | 0.0023735 | 0.0 | 0.01 Other | | 1.947 | | | 4.42 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: 74762 ave 74762 max 74762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74762 Ave neighs/atom = 644.5 Neighbor list builds = 106 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 : 164406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164406 -200.01949 -200.01949 17.290953 -40.70752 -6.4092701 98.989648 -200.01949 0 164500 -200.02066 -200.02066 1.3561752 2.0305179 3.2321321 -1.1941243 -200.02066 0 164600 -200.0207 -200.0207 0.17717052 0.45713528 -0.12400737 0.19838366 -200.0207 0 164700 -200.02071 -200.02071 0.030396565 -0.33738876 0.27831454 0.15026392 -200.02071 0 164800 -200.02071 -200.02071 0.022434237 0.02464392 0.07616273 -0.033503938 -200.02071 0 164900 -200.02071 -200.02071 -0.00015888614 -0.00012935393 0.0013283064 -0.0016756109 -200.02071 0 165000 -200.02071 -200.02071 -0.0012046303 -0.0013667613 -0.0023172102 7.0080443e-05 -200.02071 0 165100 -200.02071 -200.02071 -0.00013083037 -0.000157295 -0.00024036649 5.1703939e-06 -200.02071 0 165200 -200.02071 -200.02071 -2.764943e-07 -1.035101e-06 6.2339179e-07 -4.1777372e-07 -200.02071 0 165300 -200.02071 -200.02071 -3.2567559e-07 -6.6058344e-07 -2.2393721e-07 -9.2506125e-08 -200.02071 0 165400 -200.02071 -200.02071 1.8505441e-09 2.6850887e-09 -6.8581655e-10 3.5523603e-09 -200.02071 0 165500 -200.02071 -200.02071 -2.1609351e-09 -5.231175e-09 2.0856767e-10 -1.4601978e-09 -200.02071 0 165573 -200.02071 -200.02071 6.6270835e-10 -1.1042163e-10 7.8659428e-10 1.3119524e-09 -200.02071 0 Loop time of 51.793 on 1 procs for 1167 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 = -200.019487833 -200.02070598 -200.02070598 Force two-norm initial, final = 0.441413 8.16458e-12 Force max component initial, final = 0.401656 5.32273e-12 Final line search alpha, max atom move = 1 5.32273e-12 Iterations, force evaluations = 1167 2333 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.748 | 46.748 | 46.748 | 0.0 | 90.26 Neigh | 1.9428 | 1.9428 | 1.9428 | 0.0 | 3.75 Comm | 1.0343 | 1.0343 | 1.0343 | 0.0 | 2.00 Output | 0.00063658 | 0.00063658 | 0.00063658 | 0.0 | 0.00 Modify | 0.0028129 | 0.0028129 | 0.0028129 | 0.0 | 0.01 Other | | 2.065 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74670 ave 74670 max 74670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74670 Ave neighs/atom = 643.707 Neighbor list builds = 153 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 165573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165573 -199.98261 -199.98261 13.267295 -32.024785 -4.475359 76.302028 -199.98261 0 165600 -199.98327 -199.98327 -0.74461405 0.73399523 -1.0890121 -1.8788253 -199.98327 0 165700 -199.98333 -199.98333 0.46455548 0.30022202 0.85415067 0.23929374 -199.98333 0 165800 -199.98333 -199.98333 0.079897621 -0.066572437 0.14759214 0.15867316 -199.98333 0 165900 -199.98333 -199.98333 0.19481172 0.08186668 0.053831922 0.44873657 -199.98333 0 166000 -199.98333 -199.98333 0.014163186 0.015335939 -0.0070398537 0.034193472 -199.98333 0 166100 -199.98333 -199.98333 0.045753325 0.051650282 0.029704691 0.055905003 -199.98333 0 166200 -199.98333 -199.98333 -0.012606255 -0.0057567111 -0.0072330926 -0.02482896 -199.98333 0 166300 -199.98333 -199.98333 0.0039096277 0.0011165236 0.0011129828 0.0094993767 -199.98333 0 166400 -199.98333 -199.98333 0.0055840164 0.0041277953 0.0064793816 0.0061448723 -199.98333 0 166500 -199.98333 -199.98333 -0.0016839134 -0.0030259642 -0.0017216458 -0.00030413005 -199.98333 0 166600 -199.98333 -199.98333 -0.00060337603 -0.00071840253 -0.00089977357 -0.00019195198 -199.98333 0 166700 -199.98333 -199.98333 -5.310498e-05 9.0365675e-05 5.3543987e-07 -0.00025021605 -199.98333 0 166800 -199.98333 -199.98333 -1.3749297e-05 -1.4944584e-05 -1.5439328e-05 -1.0863979e-05 -199.98333 0 166900 -199.98333 -199.98333 -2.3629372e-08 -1.4774593e-07 -1.2764169e-08 8.9621979e-08 -199.98333 0 166931 -199.98333 -199.98333 3.1174012e-08 1.1520571e-07 5.2859607e-09 -2.6969635e-08 -199.98333 0 Loop time of 58.2903 on 1 procs for 1358 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 = -199.982609458 -199.983333067 -199.983333067 Force two-norm initial, final = 0.341188 6.15214e-10 Force max component initial, final = 0.30966 4.67676e-10 Final line search alpha, max atom move = 1 4.67676e-10 Iterations, force evaluations = 1358 2715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.36 | 54.36 | 54.36 | 0.0 | 93.26 Neigh | 0.47609 | 0.47609 | 0.47609 | 0.0 | 0.82 Comm | 1.1613 | 1.1613 | 1.1613 | 0.0 | 1.99 Output | 0.00079036 | 0.00079036 | 0.00079036 | 0.0 | 0.00 Modify | 0.0033047 | 0.0033047 | 0.0033047 | 0.0 | 0.01 Other | | 2.289 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74650 ave 74650 max 74650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74650 Ave neighs/atom = 643.534 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 : 166931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166931 -199.95742 -199.95742 9.2466821 -22.185496 -2.7987822 52.724324 -199.95742 0 167000 -199.95776 -199.95776 -1.3642816 -1.1065534 -0.43224926 -2.5540423 -199.95776 0 167100 -199.95777 -199.95777 -0.47727169 0.1451967 -1.0233177 -0.55369406 -199.95777 0 167200 -199.95777 -199.95777 -0.09037394 -0.23826726 0.031124753 -0.063979316 -199.95777 0 167300 -199.95777 -199.95777 0.0057094338 -0.067579554 0.023581775 0.061126081 -199.95777 0 167400 -199.95777 -199.95777 0.063685692 0.059752009 0.16906317 -0.037758099 -199.95777 0 167500 -199.95777 -199.95777 0.0014512229 0.0036028496 0.0010191927 -0.00026837347 -199.95777 0 167600 -199.95777 -199.95777 0.00040916568 0.0023960488 0.0031246073 -0.0042931591 -199.95777 0 167629 -199.95777 -199.95777 0.0023443506 0.0011441585 0.0013408975 0.0045479957 -199.95777 0 Loop time of 30.5396 on 1 procs for 698 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -199.957424652 -199.957766706 -199.957766706 Force two-norm initial, final = 0.235759 2.25454e-05 Force max component initial, final = 0.214004 1.8459e-05 Final line search alpha, max atom move = 1 1.8459e-05 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.03 | 28.03 | 28.03 | 0.0 | 91.78 Neigh | 0.71714 | 0.71714 | 0.71714 | 0.0 | 2.35 Comm | 0.4571 | 0.4571 | 0.4571 | 0.0 | 1.50 Output | 0.00036597 | 0.00036597 | 0.00036597 | 0.0 | 0.00 Modify | 0.0021193 | 0.0021193 | 0.0021193 | 0.0 | 0.01 Other | | 1.333 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74622 ave 74622 max 74622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74622 Ave neighs/atom = 643.293 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 : 167629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167629 -199.94435 -199.94435 4.6270758 -11.800174 -1.2493682 26.93077 -199.94435 0 167700 -199.94445 -199.94445 0.054362707 0.14958199 0.2030684 -0.18956227 -199.94445 0 167800 -199.94445 -199.94445 0.060259292 0.064485128 0.019487855 0.096804894 -199.94445 0 167900 -199.94445 -199.94445 -0.0085852953 -0.067841748 0.08713953 -0.045053668 -199.94445 0 168000 -199.94445 -199.94445 0.094220897 0.15451398 0.037889474 0.090259237 -199.94445 0 168100 -199.94445 -199.94445 -0.031480497 -0.051263818 0.032226565 -0.075404239 -199.94445 0 168200 -199.94445 -199.94445 0.01313286 0.010199154 0.024746138 0.0044532866 -199.94445 0 168300 -199.94445 -199.94445 0.0090117315 0.01619468 0.0068961826 0.003944332 -199.94445 0 168400 -199.94445 -199.94445 0.0010499739 0.0019741155 0.0015235271 -0.00034772096 -199.94445 0 168500 -199.94445 -199.94445 0.0020310586 0.0028138932 0.00085317785 0.0024261048 -199.94445 0 168600 -199.94445 -199.94445 -0.00042297192 0.00031334944 -0.00062211922 -0.00096014599 -199.94445 0 168700 -199.94445 -199.94445 3.9032699e-07 -0.0010442297 0.00098261025 6.2790424e-05 -199.94445 0 168800 -199.94445 -199.94445 -6.099767e-07 4.8961329e-06 -2.4326508e-06 -4.2934121e-06 -199.94445 0 168900 -199.94445 -199.94445 2.1803019e-08 7.4736847e-09 4.5707071e-08 1.2228302e-08 -199.94445 0 168995 -199.94445 -199.94445 2.0085579e-09 -4.6560925e-09 6.5900292e-09 4.0917371e-09 -199.94445 0 Loop time of 58.437 on 1 procs for 1366 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 = -199.944353765 -199.944450043 -199.944450043 Force two-norm initial, final = 0.121272 4.63401e-11 Force max component initial, final = 0.109321 2.67522e-11 Final line search alpha, max atom move = 1 2.67522e-11 Iterations, force evaluations = 1366 2731 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.959 | 54.959 | 54.959 | 0.0 | 94.05 Neigh | 0.22229 | 0.22229 | 0.22229 | 0.0 | 0.38 Comm | 0.8228 | 0.8228 | 0.8228 | 0.0 | 1.41 Output | 0.022587 | 0.022587 | 0.022587 | 0.0 | 0.04 Modify | 0.0032182 | 0.0032182 | 0.0032182 | 0.0 | 0.01 Other | | 2.407 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74574 ave 74574 max 74574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74574 Ave neighs/atom = 642.879 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 : 168995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168995 -199.9436 -199.9436 0.24287728 -0.95964672 0.042107214 1.6461714 -199.9436 0 169000 -199.94361 -199.94361 0.26643902 0.25334933 0.4706873 0.075280427 -199.94361 0 169100 -199.94361 -199.94361 0.0060171046 -0.013489327 -0.077992727 0.10953337 -199.94361 0 169200 -199.94361 -199.94361 0.013501094 0.0018461585 0.018925383 0.019731741 -199.94361 0 169300 -199.94361 -199.94361 0.0049456169 -0.097074396 0.047717395 0.064193851 -199.94361 0 169400 -199.94361 -199.94361 0.002052495 -0.0055518209 0.014859687 -0.003150381 -199.94361 0 169500 -199.94361 -199.94361 -0.02688955 -0.023367719 -0.031173689 -0.026127242 -199.94361 0 169600 -199.94361 -199.94361 -0.00012177933 0.0045930995 -0.002383962 -0.0025744755 -199.94361 0 169700 -199.94361 -199.94361 4.5029266e-07 -1.0941766e-06 1.187904e-06 1.2571506e-06 -199.94361 0 169706 -199.94361 -199.94361 7.5872595e-07 -9.0094369e-07 1.4182531e-06 1.7588684e-06 -199.94361 0 Loop time of 30.2084 on 1 procs for 711 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -199.943600976 -199.943607373 -199.943607373 Force two-norm initial, final = 0.00946954 7.77272e-07 Force max component initial, final = 0.00668275 1.68185e-07 Final line search alpha, max atom move = 0.5 8.40925e-08 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.511 | 28.511 | 28.511 | 0.0 | 94.38 Neigh | 0.024388 | 0.024388 | 0.024388 | 0.0 | 0.08 Comm | 0.43112 | 0.43112 | 0.43112 | 0.0 | 1.43 Output | 0.00045228 | 0.00045228 | 0.00045228 | 0.0 | 0.00 Modify | 0.018019 | 0.018019 | 0.018019 | 0.0 | 0.06 Other | | 1.223 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74606 ave 74606 max 74606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74606 Ave neighs/atom = 643.155 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 : 169706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169706 -199.95518 -199.95518 -4.0741442 10.091303 1.1975621 -23.511298 -199.95518 0 169800 -199.95525 -199.95525 -1.2973705 -0.063877814 -1.7330287 -2.0952051 -199.95525 0 169900 -199.95526 -199.95526 0.28687334 0.29963455 0.37374257 0.1872429 -199.95526 0 170000 -199.95526 -199.95526 -0.10513284 -0.091529085 0.032513871 -0.25638332 -199.95526 0 170100 -199.95526 -199.95526 0.028944365 -0.12186352 0.24533319 -0.036636577 -199.95526 0 170200 -199.95526 -199.95526 0.026886892 0.0069101591 0.088574368 -0.014823851 -199.95526 0 170300 -199.95526 -199.95526 -0.075972417 -0.11908321 -0.042492071 -0.066341971 -199.95526 0 170400 -199.95526 -199.95526 0.0377684 0.00165765 0.054038216 0.057609334 -199.95526 0 170500 -199.95526 -199.95526 0.023393018 0.042075792 -0.0088802963 0.036983559 -199.95526 0 170600 -199.95526 -199.95526 0.0029038388 -0.00081449249 0.014239249 -0.0047132398 -199.95526 0 170611 -199.95526 -199.95526 0.011207046 0.017199141 0.0010193015 0.015402696 -199.95526 0 Loop time of 39.3169 on 1 procs for 905 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 = -199.955183346 -199.955257904 -199.955257904 Force two-norm initial, final = 0.105557 9.4486e-05 Force max component initial, final = 0.0954461 6.98153e-05 Final line search alpha, max atom move = 1 6.98153e-05 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.132 | 36.132 | 36.132 | 0.0 | 91.90 Neigh | 0.78941 | 0.78941 | 0.78941 | 0.0 | 2.01 Comm | 0.79652 | 0.79652 | 0.79652 | 0.0 | 2.03 Output | 0.00051403 | 0.00051403 | 0.00051403 | 0.0 | 0.00 Modify | 0.022625 | 0.022625 | 0.022625 | 0.0 | 0.06 Other | | 1.576 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74606 ave 74606 max 74606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74606 Ave neighs/atom = 643.155 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 : 170611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170611 -199.97891 -199.97891 -8.240976 20.266253 2.7433904 -47.732571 -199.97891 0 170700 -199.9792 -199.9792 -0.38021165 -0.2111719 2.4579331 -3.3873962 -199.9792 0 170800 -199.9792 -199.9792 -0.12297871 -0.066426219 -0.18880466 -0.11370525 -199.9792 0 170900 -199.9792 -199.9792 0.068642222 0.053625943 0.071339044 0.08096168 -199.9792 0 171000 -199.9792 -199.9792 -0.0022868374 0.044630785 0.012132998 -0.063624295 -199.9792 0 171100 -199.9792 -199.9792 -0.0039329037 -0.0051291469 -0.0126432 0.005973636 -199.9792 0 171200 -199.9792 -199.9792 -0.0013439837 -0.023427067 -0.02486561 0.044260726 -199.9792 0 171300 -199.9792 -199.9792 0.0069128379 0.0012419642 0.013493159 0.0060033903 -199.9792 0 171400 -199.9792 -199.9792 0.0036048155 0.011502822 -0.002467808 0.001779433 -199.9792 0 171500 -199.9792 -199.9792 0.0015544318 0.0024764145 -0.0029670764 0.0051539573 -199.9792 0 171600 -199.9792 -199.9792 0.0015030674 -0.00021757757 0.0019099758 0.0028168039 -199.9792 0 171694 -199.9792 -199.9792 0.00014475669 0.0016699883 -0.0037873442 0.002551626 -199.9792 0 Loop time of 44.7731 on 1 procs for 1083 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 = -199.978909337 -199.979203847 -199.979203847 Force two-norm initial, final = 0.213842 1.99649e-05 Force max component initial, final = 0.193765 1.53733e-05 Final line search alpha, max atom move = 1 1.53733e-05 Iterations, force evaluations = 1083 2166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.198 | 41.198 | 41.198 | 0.0 | 92.01 Neigh | 0.93271 | 0.93271 | 0.93271 | 0.0 | 2.08 Comm | 0.76414 | 0.76414 | 0.76414 | 0.0 | 1.71 Output | 0.00059533 | 0.00059533 | 0.00059533 | 0.0 | 0.00 Modify | 0.002537 | 0.002537 | 0.002537 | 0.0 | 0.01 Other | | 1.875 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74622 ave 74622 max 74622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74622 Ave neighs/atom = 643.293 Neighbor list builds = 74 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 : 171694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171694 -200.01439 -200.01439 -12.392139 29.619256 4.2561182 -71.051791 -200.01439 0 171700 -200.01482 -200.01482 0.43404218 16.453151 -7.0348341 -8.1161902 -200.01482 0 171800 -200.01503 -200.01503 -0.03482533 0.28542988 -0.076321698 -0.31358417 -200.01503 0 171900 -200.01504 -200.01504 -0.11341631 -0.50861837 0.02352461 0.14484482 -200.01504 0 172000 -200.01504 -200.01504 -0.16565995 -0.15260184 -0.26986918 -0.074508833 -200.01504 0 172100 -200.01504 -200.01504 0.0086944409 -0.040584056 0.03282535 0.033842028 -200.01504 0 172200 -200.01504 -200.01504 0.012422955 -0.010466582 0.0056974338 0.042038012 -200.01504 0 172300 -200.01504 -200.01504 -0.020466455 -0.0047160521 -0.014839146 -0.041844168 -200.01504 0 172400 -200.01504 -200.01504 -0.0040202096 -0.0039128718 -0.0022462189 -0.0059015382 -200.01504 0 172500 -200.01504 -200.01504 1.9355713e-05 0.00028085093 -0.00011207859 -0.00011070521 -200.01504 0 172600 -200.01504 -200.01504 -0.00016305859 -7.3970055e-05 -0.00011603616 -0.00029916955 -200.01504 0 172639 -200.01504 -200.01504 -1.0162262e-05 -4.6074963e-06 -2.5934644e-05 5.5353611e-08 -200.01504 0 Loop time of 38.7077 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 = -200.01438853 -200.015037636 -200.015037636 Force two-norm initial, final = 0.3174 1.39327e-07 Force max component initial, final = 0.288399 1.05259e-07 Final line search alpha, max atom move = 1 1.05259e-07 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.813 | 35.813 | 35.813 | 0.0 | 92.52 Neigh | 0.76067 | 0.76067 | 0.76067 | 0.0 | 1.97 Comm | 0.66821 | 0.66821 | 0.66821 | 0.0 | 1.73 Output | 0.00052571 | 0.00052571 | 0.00052571 | 0.0 | 0.00 Modify | 0.0021491 | 0.0021491 | 0.0021491 | 0.0 | 0.01 Other | | 1.463 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74674 ave 74674 max 74674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74674 Ave neighs/atom = 643.741 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 : 172639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172639 -200.06098 -200.06098 -15.92658 38.082493 6.1088037 -91.971038 -200.06098 0 172700 -200.06206 -200.06206 4.9229387 8.2332348 8.0486371 -1.5130557 -200.06206 0 172800 -200.06209 -200.06209 0.36738864 0.73110988 0.49288303 -0.12182699 -200.06209 0 172900 -200.06209 -200.06209 -0.25738374 0.018439089 -0.24540184 -0.54518848 -200.06209 0 173000 -200.06209 -200.06209 0.0003063446 0.0052767537 0.030708668 -0.035066388 -200.06209 0 173100 -200.06209 -200.06209 0.058737329 0.059132764 0.027643235 0.089435986 -200.06209 0 173168 -200.06209 -200.06209 0.0013715061 0.00077789267 0.0027066761 0.00062994962 -200.06209 0 Loop time of 21.8199 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 = -200.060983309 -200.062090141 -200.062090141 Force two-norm initial, final = 0.410589 1.60739e-05 Force max component initial, final = 0.373259 1.09835e-05 Final line search alpha, max atom move = 1 1.09835e-05 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.181 | 20.181 | 20.181 | 0.0 | 92.49 Neigh | 0.43626 | 0.43626 | 0.43626 | 0.0 | 2.00 Comm | 0.27531 | 0.27531 | 0.27531 | 0.0 | 1.26 Output | 0.00031424 | 0.00031424 | 0.00031424 | 0.0 | 0.00 Modify | 0.0012553 | 0.0012553 | 0.0012553 | 0.0 | 0.01 Other | | 0.9262 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74750 ave 74750 max 74750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74750 Ave neighs/atom = 644.397 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 : 173168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173168 -200.11772 -200.11772 -19.375219 44.395003 8.2333839 -110.75405 -200.11772 0 173200 -200.11923 -200.11923 -5.0949003 8.6447208 -2.9660331 -20.963389 -200.11923 0 173300 -200.11934 -200.11934 0.87480638 -0.029774972 0.87417541 1.7800187 -200.11934 0 173400 -200.11935 -200.11935 0.39918142 0.47603885 0.23363863 0.48786678 -200.11935 0 173500 -200.11935 -200.11935 0.016515302 0.024676001 -0.016230208 0.041100112 -200.11935 0 173600 -200.11935 -200.11935 -0.0083414321 -0.045044262 0.041804051 -0.021784085 -200.11935 0 173700 -200.11935 -200.11935 0.053759506 0.07000218 0.045554165 0.045722172 -200.11935 0 173800 -200.11935 -200.11935 -0.0094391534 -0.017574683 0.022403535 -0.033146312 -200.11935 0 173900 -200.11935 -200.11935 0.0022157062 -0.0021038704 0.0057883339 0.002962655 -200.11935 0 174000 -200.11935 -200.11935 0.007519815 0.0052221063 0.010239814 0.0070975251 -200.11935 0 174100 -200.11935 -200.11935 -0.0052476712 -0.0075448054 -0.0056087415 -0.0025894667 -200.11935 0 174200 -200.11935 -200.11935 -0.0047551374 -0.0075136855 -0.0078267175 0.0010749906 -200.11935 0 174300 -200.11935 -200.11935 0.0083430654 -0.0026531575 0.01090321 0.016779143 -200.11935 0 174305 -200.11935 -200.11935 -0.00023094376 -0.00054482686 -0.0084223273 0.0082743229 -200.11935 0 Loop time of 46.4787 on 1 procs for 1137 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.117715706 -200.119347227 -200.119347227 Force two-norm initial, final = 0.492399 4.9552e-05 Force max component initial, final = 0.449405 3.41697e-05 Final line search alpha, max atom move = 1 3.41697e-05 Iterations, force evaluations = 1137 2274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.904 | 42.904 | 42.904 | 0.0 | 92.31 Neigh | 0.91965 | 0.91965 | 0.91965 | 0.0 | 1.98 Comm | 0.71874 | 0.71874 | 0.71874 | 0.0 | 1.55 Output | 0.00064397 | 0.00064397 | 0.00064397 | 0.0 | 0.00 Modify | 0.0027113 | 0.0027113 | 0.0027113 | 0.0 | 0.01 Other | | 1.933 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74806 ave 74806 max 74806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74806 Ave neighs/atom = 644.879 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 : 174305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174305 -200.18324 -200.18324 -22.336188 48.455634 10.874374 -126.33857 -200.18324 0 174400 -200.18538 -200.18538 -0.60444564 0.12117583 -1.7040166 -0.23049614 -200.18538 0 174500 -200.1854 -200.1854 -0.663569 -1.0804668 -0.37728211 -0.53295812 -200.1854 0 174600 -200.18541 -200.18541 -0.0049544735 -0.1460553 0.039400108 0.091791769 -200.18541 0 174700 -200.18541 -200.18541 -0.24919315 -0.23410637 -0.14149503 -0.37197805 -200.18541 0 174800 -200.18541 -200.18541 -0.043521796 0.014890745 0.075536293 -0.22099243 -200.18541 0 174900 -200.18541 -200.18541 0.0020604177 0.0017336347 0.00032492112 0.0041226972 -200.18541 0 175000 -200.18541 -200.18541 -0.00059537426 -0.00051894908 -0.00060343095 -0.00066374274 -200.18541 0 175094 -200.18541 -200.18541 -3.6108944e-06 2.8069854e-05 -3.4012552e-05 -4.8899856e-06 -200.18541 0 Loop time of 32.5864 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 = -200.18323885 -200.185405684 -200.185405684 Force two-norm initial, final = 0.558874 2.69632e-07 Force max component initial, final = 0.512528 1.37956e-07 Final line search alpha, max atom move = 1 1.37956e-07 Iterations, force evaluations = 789 1577 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.892 | 29.892 | 29.892 | 0.0 | 91.73 Neigh | 0.93637 | 0.93637 | 0.93637 | 0.0 | 2.87 Comm | 0.51957 | 0.51957 | 0.51957 | 0.0 | 1.59 Output | 0.00040388 | 0.00040388 | 0.00040388 | 0.0 | 0.00 Modify | 0.042665 | 0.042665 | 0.042665 | 0.0 | 0.13 Other | | 1.195 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9374 ave 9374 max 9374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74890 ave 74890 max 74890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74890 Ave neighs/atom = 645.603 Neighbor list builds = 77 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 175094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175094 -200.25574 -200.25574 -24.104384 50.298269 14.387573 -136.999 -200.25574 0 175100 -200.25744 -200.25744 -11.207638 -17.985411 -22.040296 6.4027934 -200.25744 0 175200 -200.25829 -200.25829 7.3908366 0.8748845 7.8664225 13.431203 -200.25829 0 175300 -200.25836 -200.25836 1.4265449 0.57914953 2.0871491 1.6133361 -200.25836 0 175400 -200.25836 -200.25836 -0.20791054 -0.51811217 0.47299337 -0.57861283 -200.25836 0 175500 -200.25837 -200.25837 0.49405091 0.16490872 0.51728541 0.7999586 -200.25837 0 175600 -200.25837 -200.25837 -0.10565013 -0.23826247 -0.091963581 0.013275647 -200.25837 0 175700 -200.25837 -200.25837 -0.16669408 -0.15416231 -0.12658386 -0.21933607 -200.25837 0 175800 -200.25837 -200.25837 -0.032224892 0.2561654 -0.15599691 -0.19684316 -200.25837 0 175900 -200.25837 -200.25837 0.0088953468 0.0089075799 0.024702309 -0.0069238486 -200.25837 0 176000 -200.25837 -200.25837 0.0050850266 0.0056337747 0.020532738 -0.010911433 -200.25837 0 176100 -200.25837 -200.25837 0.0011064871 0.0019129405 -0.00014915766 0.0015556786 -200.25837 0 176200 -200.25837 -200.25837 -0.0010075839 -0.00094053169 -0.0011392748 -0.00094294532 -200.25837 0 176276 -200.25837 -200.25837 8.7178073e-06 1.5533207e-05 2.2362288e-05 -1.1742073e-05 -200.25837 0 Loop time of 49.8215 on 1 procs for 1182 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.255736318 -200.258366871 -200.258366871 Force two-norm initial, final = 0.603848 1.20993e-07 Force max component initial, final = 0.555636 9.06767e-08 Final line search alpha, max atom move = 1 9.06767e-08 Iterations, force evaluations = 1182 2363 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.807 | 44.807 | 44.807 | 0.0 | 89.94 Neigh | 2.245 | 2.245 | 2.245 | 0.0 | 4.51 Comm | 0.70753 | 0.70753 | 0.70753 | 0.0 | 1.42 Output | 0.00062799 | 0.00062799 | 0.00062799 | 0.0 | 0.00 Modify | 0.039479 | 0.039479 | 0.039479 | 0.0 | 0.08 Other | | 2.021 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74962 ave 74962 max 74962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74962 Ave neighs/atom = 646.224 Neighbor list builds = 201 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 176276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176276 -200.33281 -200.33281 -25.599342 48.373401 18.295193 -143.46662 -200.33281 0 176300 -200.33526 -200.33526 7.900308 12.978714 -15.117185 25.839396 -200.33526 0 176400 -200.33572 -200.33572 -1.6817241 -0.25677261 -2.0245471 -2.7638527 -200.33572 0 176500 -200.33577 -200.33577 0.13986545 0.75554198 -0.11386582 -0.22207981 -200.33577 0 176600 -200.33577 -200.33577 -0.26890778 -0.34958011 -0.02447493 -0.43266829 -200.33577 0 176700 -200.33577 -200.33577 0.47409691 0.47712237 0.54730353 0.39786485 -200.33577 0 176800 -200.33577 -200.33577 -0.13630312 -0.23112293 -0.089794824 -0.087991613 -200.33577 0 176900 -200.33577 -200.33577 0.084369099 0.057416619 0.059385222 0.13630546 -200.33577 0 177000 -200.33577 -200.33577 -0.0022672899 -0.023522013 -0.0047617142 0.021481857 -200.33577 0 177100 -200.33577 -200.33577 0.0025587259 0.00043542526 0.0042857504 0.0029550021 -200.33577 0 177200 -200.33577 -200.33577 4.9832712e-06 2.0611584e-06 8.214709e-06 4.6739463e-06 -200.33577 0 177300 -200.33577 -200.33577 2.6491715e-07 1.072436e-06 -1.9756007e-07 -8.0124516e-08 -200.33577 0 177346 -200.33577 -200.33577 3.7271979e-08 -4.1902768e-07 5.2212707e-07 8.716552e-09 -200.33577 0 Loop time of 44.6093 on 1 procs for 1070 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.332812396 -200.335771662 -200.335771662 Force two-norm initial, final = 0.628034 2.72123e-09 Force max component initial, final = 0.58171 2.11654e-09 Final line search alpha, max atom move = 1 2.11654e-09 Iterations, force evaluations = 1070 2140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.349 | 40.349 | 40.349 | 0.0 | 90.45 Neigh | 1.5506 | 1.5506 | 1.5506 | 0.0 | 3.48 Comm | 0.90413 | 0.90413 | 0.90413 | 0.0 | 2.03 Output | 0.00062466 | 0.00062466 | 0.00062466 | 0.0 | 0.00 Modify | 0.022903 | 0.022903 | 0.022903 | 0.0 | 0.05 Other | | 1.782 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74994 ave 74994 max 74994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74994 Ave neighs/atom = 646.5 Neighbor list builds = 133 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 : 177346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177346 -200.41147 -200.41147 -25.701196 43.337939 22.980232 -143.42176 -200.41147 0 177400 -200.41426 -200.41426 -0.67583539 2.5031968 0.59481555 -5.1255185 -200.41426 0 177500 -200.41446 -200.41446 -2.7890219 -2.3965148 -1.001648 -4.9689029 -200.41446 0 177600 -200.41452 -200.41452 -2.337924 -3.6143614 -2.8127273 -0.58668336 -200.41452 0 177700 -200.41453 -200.41453 0.22754628 0.10173947 0.29509326 0.2858061 -200.41453 0 177800 -200.41453 -200.41453 0.11325613 0.050955952 0.29640512 -0.0075926867 -200.41453 0 177900 -200.41454 -200.41454 -0.016769232 -0.058326574 0.12956576 -0.12154688 -200.41454 0 178000 -200.41454 -200.41454 0.16215733 0.11681526 0.15983859 0.20981814 -200.41454 0 178100 -200.41454 -200.41454 0.057681513 0.070595819 0.10754012 -0.0050914037 -200.41454 0 178200 -200.41454 -200.41454 0.00059824617 -0.04038099 -0.012742756 0.054918484 -200.41454 0 178300 -200.41454 -200.41454 0.00074635422 0.00053474538 -0.00498583 0.0066901473 -200.41454 0 178400 -200.41454 -200.41454 -0.0023653689 7.9052665e-05 -0.01070143 0.0035262702 -200.41454 0 178500 -200.41454 -200.41454 0.0021133219 0.0035565888 0.0028271111 -4.3734206e-05 -200.41454 0 178600 -200.41454 -200.41454 -0.00084390471 -0.0010764744 -0.001511328 5.6088363e-05 -200.41454 0 178700 -200.41454 -200.41454 0.00022504074 2.2212316e-05 0.001146668 -0.00049375804 -200.41454 0 178800 -200.41454 -200.41454 -9.9030205e-08 -3.1995535e-06 2.6550703e-06 2.473926e-07 -200.41454 0 178821 -200.41454 -200.41454 -4.254786e-06 -2.0883818e-07 -7.8415194e-06 -4.7140003e-06 -200.41454 0 Loop time of 64.1773 on 1 procs for 1475 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.411472918 -200.414535985 -200.414535985 Force two-norm initial, final = 0.624396 8.80423e-08 Force max component initial, final = 0.581367 3.17774e-08 Final line search alpha, max atom move = 0.5 1.58887e-08 Iterations, force evaluations = 1475 2949 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.76 | 55.76 | 55.76 | 0.0 | 86.88 Neigh | 4.5948 | 4.5948 | 4.5948 | 0.0 | 7.16 Comm | 1.2241 | 1.2241 | 1.2241 | 0.0 | 1.91 Output | 0.00085998 | 0.00085998 | 0.00085998 | 0.0 | 0.00 Modify | 0.0034719 | 0.0034719 | 0.0034719 | 0.0 | 0.01 Other | | 2.594 | | | 4.04 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: 74902 ave 74902 max 74902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74902 Ave neighs/atom = 645.707 Neighbor list builds = 407 Dangerous builds = 308 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 178821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178821 -200.48814 -200.48814 -24.909094 34.284379 28.365859 -137.37752 -200.48814 0 178900 -200.49096 -200.49096 -5.8454665 1.2275768 -7.0292275 -11.734749 -200.49096 0 179000 -200.49103 -200.49103 -0.28251848 0.83754186 -0.56713014 -1.1179672 -200.49103 0 179100 -200.49103 -200.49103 0.045428182 0.11505827 -0.24113512 0.26236139 -200.49103 0 179200 -200.49103 -200.49103 -0.061514741 -0.03628947 -0.084454838 -0.063799915 -200.49103 0 179300 -200.49103 -200.49103 -0.031463363 -0.025389819 0.020414609 -0.08941488 -200.49103 0 179400 -200.49103 -200.49103 -0.0019901048 -0.0044383674 0.0010362912 -0.0025682382 -200.49103 0 179500 -200.49103 -200.49103 0.00074606377 0.0017577051 -0.00089464523 0.0013751314 -200.49103 0 179534 -200.49103 -200.49103 1.8845878e-05 0.00012201586 0.00013668414 -0.00020216236 -200.49103 0 Loop time of 29.8666 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 = -200.488143835 -200.491034435 -200.491034435 Force two-norm initial, final = 0.594968 1.24081e-06 Force max component initial, final = 0.556715 8.19476e-07 Final line search alpha, max atom move = 1 8.19476e-07 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.272 | 27.272 | 27.272 | 0.0 | 91.31 Neigh | 1.1506 | 1.1506 | 1.1506 | 0.0 | 3.85 Comm | 0.40006 | 0.40006 | 0.40006 | 0.0 | 1.34 Output | 0.00037098 | 0.00037098 | 0.00037098 | 0.0 | 0.00 Modify | 0.0016615 | 0.0016615 | 0.0016615 | 0.0 | 0.01 Other | | 1.042 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74898 ave 74898 max 74898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74898 Ave neighs/atom = 645.672 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 : 179534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179534 -200.55884 -200.55884 -22.891396 21.885807 34.370096 -124.93009 -200.55884 0 179600 -200.56105 -200.56105 -2.2073704 -3.1847938 0.79827966 -4.235597 -200.56105 0 179700 -200.56128 -200.56128 0.4422194 0.19197139 0.39389483 0.74079198 -200.56128 0 179800 -200.56129 -200.56129 0.019781582 0.0053104131 0.07235213 -0.018317798 -200.56129 0 179900 -200.56129 -200.56129 -0.2123805 0.17503117 -0.72255714 -0.089615543 -200.56129 0 180000 -200.56129 -200.56129 -0.013385969 0.0055478131 -0.023086478 -0.022619241 -200.56129 0 180100 -200.56129 -200.56129 -0.011088364 -0.017716215 -0.0051043731 -0.010444504 -200.56129 0 180200 -200.56129 -200.56129 -0.0013613318 -0.0020141001 -0.00077628702 -0.0012936084 -200.56129 0 180300 -200.56129 -200.56129 3.4439104e-06 2.0341456e-05 0.00028977465 -0.00029978437 -200.56129 0 180400 -200.56129 -200.56129 -2.7961401e-09 5.6952766e-09 1.1745023e-08 -2.5828719e-08 -200.56129 0 180500 -200.56129 -200.56129 -1.2662892e-10 6.8573143e-11 1.2986029e-10 -5.7832019e-10 -200.56129 0 180510 -200.56129 -200.56129 -3.6901692e-10 -3.9950643e-10 -4.051338e-10 -3.0241053e-10 -200.56129 0 Loop time of 41.1273 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 = -200.558836461 -200.561287523 -200.561287523 Force two-norm initial, final = 0.541405 3.38155e-12 Force max component initial, final = 0.506145 1.64084e-12 Final line search alpha, max atom move = 1 1.64084e-12 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.996 | 36.996 | 36.996 | 0.0 | 89.95 Neigh | 1.8117 | 1.8117 | 1.8117 | 0.0 | 4.40 Comm | 0.80655 | 0.80655 | 0.80655 | 0.0 | 1.96 Output | 0.00052476 | 0.00052476 | 0.00052476 | 0.0 | 0.00 Modify | 0.0023341 | 0.0023341 | 0.0023341 | 0.0 | 0.01 Other | | 1.51 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74906 ave 74906 max 74906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74906 Ave neighs/atom = 645.741 Neighbor list builds = 158 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 : 180510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180510 -200.61958 -200.61958 -19.216376 6.8672899 40.832642 -105.34906 -200.61958 0 180600 -200.62125 -200.62125 2.0085355 1.9305469 5.1980367 -1.1029771 -200.62125 0 180700 -200.62135 -200.62135 2.0389901 0.57199622 2.0531065 3.4918677 -200.62135 0 180800 -200.62138 -200.62138 -1.6488832 -0.54187894 -1.7145231 -2.6902476 -200.62138 0 180900 -200.62138 -200.62138 -0.40354835 -0.55009398 -0.094815245 -0.56573582 -200.62138 0 181000 -200.62139 -200.62139 -0.072913058 0.081974833 -0.36356701 0.062853002 -200.62139 0 181100 -200.62139 -200.62139 -0.03206538 -0.18543829 -0.030847084 0.12008924 -200.62139 0 181200 -200.62139 -200.62139 -0.036709034 -0.036577571 0.093786943 -0.16733647 -200.62139 0 181300 -200.62139 -200.62139 0.0093700389 -0.0011651571 0.058108624 -0.02883335 -200.62139 0 181400 -200.62139 -200.62139 0.024471579 0.035423248 0.0075310541 0.030460434 -200.62139 0 181500 -200.62139 -200.62139 0.0016263702 -0.0029431909 0.0028937267 0.0049285749 -200.62139 0 181600 -200.62139 -200.62139 1.8794432e-05 2.0454084e-05 2.0172299e-05 1.5756913e-05 -200.62139 0 181700 -200.62139 -200.62139 -1.0119566e-07 -2.8294411e-07 -6.4723247e-08 4.4080363e-08 -200.62139 0 181782 -200.62139 -200.62139 2.6026824e-09 -1.9638216e-08 -8.0484496e-10 2.8251108e-08 -200.62139 0 Loop time of 55.7238 on 1 procs for 1272 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.619580982 -200.621386879 -200.621386879 Force two-norm initial, final = 0.466158 1.4142e-10 Force max component initial, final = 0.42672 1.1446e-10 Final line search alpha, max atom move = 1 1.1446e-10 Iterations, force evaluations = 1272 2543 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.517 | 48.517 | 48.517 | 0.0 | 87.07 Neigh | 4.3829 | 4.3829 | 4.3829 | 0.0 | 7.87 Comm | 1.0018 | 1.0018 | 1.0018 | 0.0 | 1.80 Output | 0.00065517 | 0.00065517 | 0.00065517 | 0.0 | 0.00 Modify | 0.023405 | 0.023405 | 0.023405 | 0.0 | 0.04 Other | | 1.798 | | | 3.23 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: 74914 ave 74914 max 74914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74914 Ave neighs/atom = 645.81 Neighbor list builds = 383 Dangerous builds = 281 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 181782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181782 -200.66695 -200.66695 -15.379044 -10.788882 46.23479 -81.58304 -200.66695 0 181800 -200.66788 -200.66788 0.38829138 3.6991063 -0.75099266 -1.7832395 -200.66788 0 181900 -200.66804 -200.66804 -0.12845152 1.1429305 -0.48494682 -1.0433382 -200.66804 0 182000 -200.66806 -200.66806 -0.069138955 0.013247542 -0.055902945 -0.16476146 -200.66806 0 182100 -200.66807 -200.66807 0.095194863 0.18954956 0.046003126 0.050031904 -200.66807 0 182200 -200.66807 -200.66807 -0.00031276905 -1.2648336e-05 -0.00090732358 -1.8335246e-05 -200.66807 0 182300 -200.66807 -200.66807 9.671522e-05 -0.00034737727 0.00026594635 0.00037157658 -200.66807 0 182400 -200.66807 -200.66807 2.2441566e-06 4.5130659e-07 2.7273368e-06 3.5538265e-06 -200.66807 0 182500 -200.66807 -200.66807 -7.9145546e-09 -2.0735953e-07 1.8834592e-07 -4.730054e-09 -200.66807 0 182600 -200.66807 -200.66807 4.5341865e-09 3.336086e-09 2.6117695e-09 7.654704e-09 -200.66807 0 182700 -200.66807 -200.66807 2.9606819e-09 5.2065562e-10 7.5051898e-09 8.5620017e-10 -200.66807 0 182708 -200.66807 -200.66807 2.8220312e-09 -2.5528391e-09 2.7598231e-09 8.2591095e-09 -200.66807 0 Loop time of 38.893 on 1 procs for 926 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.666948926 -200.668065305 -200.668065305 Force two-norm initial, final = 0.387859 3.88147e-11 Force max component initial, final = 0.330396 3.34545e-11 Final line search alpha, max atom move = 1 3.34545e-11 Iterations, force evaluations = 926 1851 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.779 | 34.779 | 34.779 | 0.0 | 89.42 Neigh | 1.7153 | 1.7153 | 1.7153 | 0.0 | 4.41 Comm | 0.81154 | 0.81154 | 0.81154 | 0.0 | 2.09 Output | 0.00060034 | 0.00060034 | 0.00060034 | 0.0 | 0.00 Modify | 0.0021529 | 0.0021529 | 0.0021529 | 0.0 | 0.01 Other | | 1.584 | | | 4.07 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: 74934 ave 74934 max 74934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74934 Ave neighs/atom = 645.983 Neighbor list builds = 158 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 182708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182708 -200.69874 -200.69874 -10.062617 -27.904658 51.82249 -54.105684 -200.69874 0 182800 -200.69926 -200.69926 -0.95131476 -0.61760879 -0.23004443 -2.0062911 -200.69926 0 182900 -200.69927 -200.69927 -0.11726236 0.040621829 0.064932478 -0.45734138 -200.69927 0 183000 -200.69928 -200.69928 -0.1055655 -0.14921631 -0.27581028 0.10833007 -200.69928 0 183100 -200.69928 -200.69928 -0.018080674 -0.23259159 -0.18563438 0.36398395 -200.69928 0 183200 -200.69928 -200.69928 0.053611511 0.077886116 0.062910044 0.020038372 -200.69928 0 183300 -200.69928 -200.69928 -0.0056007521 0.0012562916 -0.0098195485 -0.0082389994 -200.69928 0 183400 -200.69928 -200.69928 -1.5928417e-06 -0.00022657291 -1.3748733e-05 0.00023554312 -200.69928 0 183465 -200.69928 -200.69928 1.122059e-06 -9.8278887e-07 -8.0014491e-07 5.1491109e-06 -200.69928 0 Loop time of 31.324 on 1 procs for 757 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.698740467 -200.699275999 -200.699275999 Force two-norm initial, final = 0.326735 8.0065e-08 Force max component initial, final = 0.219088 2.0853e-08 Final line search alpha, max atom move = 0.5 1.04265e-08 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.522 | 28.522 | 28.522 | 0.0 | 91.05 Neigh | 1.0125 | 1.0125 | 1.0125 | 0.0 | 3.23 Comm | 0.51976 | 0.51976 | 0.51976 | 0.0 | 1.66 Output | 0.00040984 | 0.00040984 | 0.00040984 | 0.0 | 0.00 Modify | 0.022099 | 0.022099 | 0.022099 | 0.0 | 0.07 Other | | 1.248 | | | 3.98 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: 74918 ave 74918 max 74918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74918 Ave neighs/atom = 645.845 Neighbor list builds = 86 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 183465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183465 -200.71445 -200.71445 -4.9589617 -43.81039 55.433409 -26.499904 -200.71445 0 183500 -200.71463 -200.71463 -1.0459239 0.60925437 0.76319134 -4.5102174 -200.71463 0 183600 -200.71464 -200.71464 -0.046464909 -0.083974271 -0.0043545551 -0.0510659 -200.71464 0 183700 -200.71464 -200.71464 0.012362631 0.025314717 -0.01808934 0.029862517 -200.71464 0 183800 -200.71464 -200.71464 0.0042788662 0.0049817621 0.0051146363 0.0027402003 -200.71464 0 183900 -200.71464 -200.71464 -2.5539288e-05 5.1194167e-06 -0.00011243346 3.0696181e-05 -200.71464 0 184000 -200.71464 -200.71464 -6.7028704e-09 -3.3638108e-08 -9.308768e-08 1.0661718e-07 -200.71464 0 184007 -200.71464 -200.71464 -2.0380643e-09 1.5711942e-08 5.5409184e-09 -2.7367054e-08 -200.71464 0 Loop time of 22.1679 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 = linesearch alpha is zero Energy initial, next-to-last, final = -200.71445097 -200.714639555 -200.714639555 Force two-norm initial, final = 0.306357 6.78041e-10 Force max component initial, final = 0.224444 1.90035e-10 Final line search alpha, max atom move = 0.5 9.50173e-11 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.417 | 20.417 | 20.417 | 0.0 | 92.10 Neigh | 0.47086 | 0.47086 | 0.47086 | 0.0 | 2.12 Comm | 0.43804 | 0.43804 | 0.43804 | 0.0 | 1.98 Output | 0.00033855 | 0.00033855 | 0.00033855 | 0.0 | 0.00 Modify | 0.0012441 | 0.0012441 | 0.0012441 | 0.0 | 0.01 Other | | 0.8409 | | | 3.79 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: 74818 ave 74818 max 74818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74818 Ave neighs/atom = 644.983 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 : 184007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184007 -200.7154 -200.7154 0.094895713 -56.494075 57.331077 -0.55231536 -200.7154 0 184100 -200.71549 -200.71549 0.01383553 -0.18874336 -0.10714693 0.33739688 -200.71549 0 184200 -200.71549 -200.71549 -0.022836622 -0.019464298 -0.12902434 0.079978771 -200.71549 0 184300 -200.71549 -200.71549 0.034409796 -0.014986099 0.072734869 0.045480619 -200.71549 0 184400 -200.71549 -200.71549 0.0119481 0.026021306 0.0057092201 0.0041137735 -200.71549 0 184454 -200.71549 -200.71549 -0.0026402045 0.00050082634 -0.001936177 -0.0064852629 -200.71549 0 Loop time of 17.9469 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 = -200.71539769 -200.715487601 -200.715487601 Force two-norm initial, final = 0.325931 2.77304e-05 Force max component initial, final = 0.232118 2.62572e-05 Final line search alpha, max atom move = 1 2.62572e-05 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.798 | 16.798 | 16.798 | 0.0 | 93.60 Neigh | 0.064345 | 0.064345 | 0.064345 | 0.0 | 0.36 Comm | 0.16684 | 0.16684 | 0.16684 | 0.0 | 0.93 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.00 Modify | 0.0010595 | 0.0010595 | 0.0010595 | 0.0 | 0.01 Other | | 0.916 | | | 5.10 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: 74826 ave 74826 max 74826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74826 Ave neighs/atom = 645.052 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 : 184454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184454 -200.7008 -200.7008 4.2540966 -1.1814969 -10.520925 24.464712 -200.7008 0 184500 -200.7009 -200.7009 0.36525692 1.2328057 -0.063464308 -0.073570631 -200.7009 0 184600 -200.70091 -200.70091 0.20240935 0.050549963 0.32845159 0.2282265 -200.70091 0 184700 -200.70091 -200.70091 0.024761481 0.10552862 -0.083590691 0.052346519 -200.70091 0 184800 -200.70091 -200.70091 -0.10138401 -0.050324363 -0.1004051 -0.15342258 -200.70091 0 184900 -200.70091 -200.70091 -0.014069195 -0.035406711 0.0079267341 -0.014727607 -200.70091 0 185000 -200.70091 -200.70091 -0.009924004 -0.0020680149 -0.012839985 -0.014864012 -200.70091 0 185100 -200.70091 -200.70091 0.0014793869 -0.00066083594 0.0051243718 -2.5375083e-05 -200.70091 0 185200 -200.70091 -200.70091 1.3505335e-06 -8.5367518e-05 1.7699761e-05 7.1719358e-05 -200.70091 0 185243 -200.70091 -200.70091 6.9420742e-06 4.9342746e-06 2.4093684e-05 -8.2017363e-06 -200.70091 0 Loop time of 31.8425 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 = linesearch alpha is zero Energy initial, next-to-last, final = -200.700802617 -200.700910641 -200.700910641 Force two-norm initial, final = 0.109916 1.57326e-07 Force max component initial, final = 0.0990511 9.75588e-08 Final line search alpha, max atom move = 0.5 4.87794e-08 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.686 | 29.686 | 29.686 | 0.0 | 93.23 Neigh | 0.28166 | 0.28166 | 0.28166 | 0.0 | 0.88 Comm | 0.43743 | 0.43743 | 0.43743 | 0.0 | 1.37 Output | 0.00045371 | 0.00045371 | 0.00045371 | 0.0 | 0.00 Modify | 0.0017579 | 0.0017579 | 0.0017579 | 0.0 | 0.01 Other | | 1.435 | | | 4.51 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: 74790 ave 74790 max 74790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74790 Ave neighs/atom = 644.741 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 : 185243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185243 -200.6868 -200.6868 4.4502298 -64.572649 53.498155 24.425183 -200.6868 0 185300 -200.68699 -200.68699 -0.43036774 0.047558007 -0.67379454 -0.66486669 -200.68699 0 185400 -200.68699 -200.68699 -0.24667011 -0.36361495 -0.63741112 0.26101573 -200.68699 0 185500 -200.68699 -200.68699 0.0068561872 0.27022364 -0.033030181 -0.2166249 -200.68699 0 185600 -200.68699 -200.68699 -0.007275159 -0.041322366 0.046470163 -0.026973274 -200.68699 0 185700 -200.68699 -200.68699 -0.0044838723 -0.00026139317 -0.0031672491 -0.010022975 -200.68699 0 185800 -200.68699 -200.68699 -0.010139761 -0.0050818066 -0.023820256 -0.0015172214 -200.68699 0 185900 -200.68699 -200.68699 -0.00081438393 -0.0021713618 0.00080130515 -0.0010730952 -200.68699 0 186000 -200.68699 -200.68699 -0.0031667267 -0.0032128581 -0.0029342756 -0.0033530464 -200.68699 0 186100 -200.68699 -200.68699 0.0033448544 0.0011465394 0.002957884 0.0059301398 -200.68699 0 186200 -200.68699 -200.68699 0.00023566089 6.7578895e-05 0.00021707167 0.0004223321 -200.68699 0 186300 -200.68699 -200.68699 6.4927774e-06 6.2995788e-06 6.3534388e-06 6.8253147e-06 -200.68699 0 186400 -200.68699 -200.68699 -8.4108228e-08 -3.217356e-06 5.9284951e-08 2.9057463e-06 -200.68699 0 186500 -200.68699 -200.68699 -2.2523306e-06 -2.1121731e-07 -1.5104666e-06 -5.035308e-06 -200.68699 0 186600 -200.68699 -200.68699 -1.6482643e-08 5.4571205e-08 -3.1613669e-07 2.1211756e-07 -200.68699 0 186700 -200.68699 -200.68699 2.5428155e-07 4.5341252e-07 7.0952736e-08 2.384794e-07 -200.68699 0 Loop time of 58.7531 on 1 procs for 1457 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.686801073 -200.686993203 -200.686993203 Force two-norm initial, final = 0.354226 2.10083e-09 Force max component initial, final = 0.261447 1.83662e-09 Final line search alpha, max atom move = 1 1.83662e-09 Iterations, force evaluations = 1457 2913 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.255 | 55.255 | 55.255 | 0.0 | 94.05 Neigh | 0.39585 | 0.39585 | 0.39585 | 0.0 | 0.67 Comm | 0.77886 | 0.77886 | 0.77886 | 0.0 | 1.33 Output | 0.00075936 | 0.00075936 | 0.00075936 | 0.0 | 0.00 Modify | 0.0033958 | 0.0033958 | 0.0033958 | 0.0 | 0.01 Other | | 2.319 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74418 ave 74418 max 74418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74418 Ave neighs/atom = 641.534 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 : 186700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186700 -200.66499 -200.66499 7.2801542 -67.54257 50.669314 38.713719 -200.66499 0 186800 -200.66532 -200.66532 -0.30602338 -0.2724693 -0.42716121 -0.21843961 -200.66532 0 186900 -200.66532 -200.66532 -0.078860451 -0.056365323 -0.092510439 -0.08770559 -200.66532 0 187000 -200.66532 -200.66532 0.092856743 0.11514181 0.14734393 0.016084496 -200.66532 0 187100 -200.66532 -200.66532 0.010152554 0.022642087 0.013949454 -0.0061338784 -200.66532 0 187200 -200.66532 -200.66532 0.0054678661 0.0083395679 0.0055430365 0.0025209938 -200.66532 0 187269 -200.66532 -200.66532 0.0019301753 0.0018083743 0.0018405563 0.0021415952 -200.66532 0 Loop time of 23.7279 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 = -200.664992949 -200.665320754 -200.665320754 Force two-norm initial, final = 0.377418 1.63723e-05 Force max component initial, final = 0.273481 8.67054e-06 Final line search alpha, max atom move = 1 8.67054e-06 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.452 | 21.452 | 21.452 | 0.0 | 90.41 Neigh | 0.86266 | 0.86266 | 0.86266 | 0.0 | 3.64 Comm | 0.51449 | 0.51449 | 0.51449 | 0.0 | 2.17 Output | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.00 Modify | 0.021554 | 0.021554 | 0.021554 | 0.0 | 0.09 Other | | 0.8771 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74210 ave 74210 max 74210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74210 Ave neighs/atom = 639.741 Neighbor list builds = 76 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 : 187269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187269 -200.6393 -200.6393 8.408602 -65.978899 45.805711 45.398994 -200.6393 0 187300 -200.63966 -200.63966 -0.68015592 1.815303 -1.4920106 -2.3637602 -200.63966 0 187400 -200.6397 -200.6397 -1.2970205 -0.96379876 -1.6989575 -1.2283053 -200.6397 0 187500 -200.6397 -200.6397 0.0092135817 0.031467849 0.11812513 -0.12195224 -200.6397 0 187600 -200.6397 -200.6397 0.0032317747 0.045607399 0.056230203 -0.092142278 -200.6397 0 187700 -200.6397 -200.6397 -0.0019671102 0.014253144 0.015224012 -0.035378487 -200.6397 0 187800 -200.6397 -200.6397 -0.031568091 -0.034417429 -0.041916148 -0.018370695 -200.6397 0 187900 -200.6397 -200.6397 5.0150463e-05 -0.0026214077 -0.0045187944 0.0072906534 -200.6397 0 188000 -200.6397 -200.6397 -3.9955264e-06 6.3046486e-05 6.6300057e-05 -0.00014133312 -200.6397 0 188100 -200.6397 -200.6397 -1.5184834e-06 -7.6710008e-07 8.4325353e-08 -3.8726754e-06 -200.6397 0 188200 -200.6397 -200.6397 -1.0440479e-09 -3.6788654e-10 7.4788549e-10 -3.5121426e-09 -200.6397 0 188247 -200.6397 -200.6397 3.7596096e-10 5.0498315e-10 4.1573724e-10 2.0716249e-10 -200.6397 0 Loop time of 39.9478 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 = -200.639296408 -200.639702901 -200.639702901 Force two-norm initial, final = 0.375432 5.14266e-12 Force max component initial, final = 0.267166 2.04575e-12 Final line search alpha, max atom move = 1 2.04575e-12 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.843 | 36.843 | 36.843 | 0.0 | 92.23 Neigh | 0.66178 | 0.66178 | 0.66178 | 0.0 | 1.66 Comm | 0.63411 | 0.63411 | 0.63411 | 0.0 | 1.59 Output | 0.02099 | 0.02099 | 0.02099 | 0.0 | 0.05 Modify | 0.022581 | 0.022581 | 0.022581 | 0.0 | 0.06 Other | | 1.765 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74214 ave 74214 max 74214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74214 Ave neighs/atom = 639.776 Neighbor list builds = 58 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 188247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188247 -200.61328 -200.61328 8.4324087 -59.785304 38.998263 46.084267 -200.61328 0 188300 -200.61363 -200.61363 -0.53388128 -1.9410878 -0.80603951 1.1454835 -200.61363 0 188400 -200.61367 -200.61367 -0.53617111 -0.60259074 -1.3838326 0.37791003 -200.61367 0 188500 -200.61368 -200.61368 0.027140892 -0.19336468 0.55914928 -0.28436192 -200.61368 0 188600 -200.61368 -200.61368 -0.0077861265 0.71114235 -0.42083968 -0.31366104 -200.61368 0 188700 -200.61368 -200.61368 -0.11855521 -0.062041906 -0.15626318 -0.13736054 -200.61368 0 188800 -200.61368 -200.61368 -0.0018939117 -0.0039340609 -0.0018265072 7.8833024e-05 -200.61368 0 188900 -200.61368 -200.61368 -0.0013353416 -0.0015307659 -0.0013675367 -0.0011077222 -200.61368 0 188960 -200.61368 -200.61368 -0.00050618713 -0.00241398 0.0023053872 -0.0014099686 -200.61368 0 Loop time of 29.688 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 = -200.613280464 -200.613677403 -200.613677403 Force two-norm initial, final = 0.346116 1.4704e-05 Force max component initial, final = 0.242102 9.7795e-06 Final line search alpha, max atom move = 1 9.7795e-06 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.505 | 27.505 | 27.505 | 0.0 | 92.65 Neigh | 0.80366 | 0.80366 | 0.80366 | 0.0 | 2.71 Comm | 0.43374 | 0.43374 | 0.43374 | 0.0 | 1.46 Output | 0.00038505 | 0.00038505 | 0.00038505 | 0.0 | 0.00 Modify | 0.0016217 | 0.0016217 | 0.0016217 | 0.0 | 0.01 Other | | 0.9433 | | | 3.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74114 ave 74114 max 74114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74114 Ave neighs/atom = 638.914 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 : 188960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188960 -200.58992 -200.58992 7.5333875 -50.596396 31.592299 41.604259 -200.58992 0 189000 -200.5902 -200.5902 2.3051893 -1.0992781 4.5341215 3.4807245 -200.5902 0 189100 -200.59022 -200.59022 0.29516449 0.34033949 0.29881165 0.24634232 -200.59022 0 189200 -200.59023 -200.59023 0.22083506 0.77634238 0.15411282 -0.26795003 -200.59023 0 189300 -200.59023 -200.59023 -0.10994881 -0.041494299 -0.1604935 -0.12785864 -200.59023 0 189400 -200.59023 -200.59023 0.017481224 0.034785128 0.014003546 0.0036549977 -200.59023 0 189500 -200.59023 -200.59023 -0.0060007987 -0.0020922172 -0.00817801 -0.007732169 -200.59023 0 189600 -200.59023 -200.59023 -0.0065196557 -0.0040030431 -0.011063972 -0.0044919521 -200.59023 0 189700 -200.59023 -200.59023 -5.9245336e-05 -0.0004517753 -0.0011595472 0.0014335864 -200.59023 0 189800 -200.59023 -200.59023 -0.00028729098 -9.6200367e-05 -0.00037796818 -0.00038770438 -200.59023 0 189900 -200.59023 -200.59023 -1.7931404e-05 -2.4538188e-05 -0.00010462569 7.5369669e-05 -200.59023 0 190000 -200.59023 -200.59023 -2.1684925e-06 -8.5265712e-07 -5.177872e-06 -4.7494828e-07 -200.59023 0 190043 -200.59023 -200.59023 1.3866436e-09 1.5709966e-08 2.2037124e-08 -3.3587159e-08 -200.59023 0 Loop time of 44.4882 on 1 procs for 1083 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.589915428 -200.590225839 -200.590225839 Force two-norm initial, final = 0.296463 1.81264e-09 Force max component initial, final = 0.204904 3.99611e-10 Final line search alpha, max atom move = 0.5 1.99805e-10 Iterations, force evaluations = 1083 2166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.299 | 41.299 | 41.299 | 0.0 | 92.83 Neigh | 0.79607 | 0.79607 | 0.79607 | 0.0 | 1.79 Comm | 0.62661 | 0.62661 | 0.62661 | 0.0 | 1.41 Output | 0.00063968 | 0.00063968 | 0.00063968 | 0.0 | 0.00 Modify | 0.0024509 | 0.0024509 | 0.0024509 | 0.0 | 0.01 Other | | 1.763 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74186 ave 74186 max 74186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74186 Ave neighs/atom = 639.534 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 : 190043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190043 -200.5715 -200.5715 6.3914493 -37.62804 23.159013 33.643375 -200.5715 0 190100 -200.57168 -200.57168 0.54772052 0.93863442 0.50893205 0.19559509 -200.57168 0 190200 -200.57169 -200.57169 0.35180793 -0.060372651 0.88819894 0.22759749 -200.57169 0 190300 -200.57169 -200.57169 -0.5957817 -0.77973336 -1.0664713 0.058859526 -200.57169 0 190400 -200.57169 -200.57169 -0.021239382 0.58714592 -0.46126639 -0.18959767 -200.57169 0 190500 -200.57169 -200.57169 0.026905782 0.051660739 0.056471193 -0.027414584 -200.57169 0 190600 -200.57169 -200.57169 0.0053903366 0.025770006 0.025290958 -0.034889954 -200.57169 0 190700 -200.57169 -200.57169 -0.0033144422 0.0023478398 -0.0008332702 -0.011457896 -200.57169 0 190800 -200.57169 -200.57169 4.4865207e-05 -0.00043835794 0.00057715226 -4.1987015e-06 -200.57169 0 190900 -200.57169 -200.57169 6.8101321e-09 -3.373593e-08 -5.6867399e-08 1.1103373e-07 -200.57169 0 191000 -200.57169 -200.57169 -1.1532708e-08 -9.0268101e-09 -2.0613085e-08 -4.95823e-09 -200.57169 0 191039 -200.57169 -200.57169 1.5762908e-09 1.7804741e-09 8.8565491e-10 2.0627434e-09 -200.57169 0 Loop time of 40.5148 on 1 procs for 996 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.57150023 -200.571692726 -200.571692726 Force two-norm initial, final = 0.226513 1.31738e-11 Force max component initial, final = 0.152396 8.35361e-12 Final line search alpha, max atom move = 1 8.35361e-12 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.112 | 38.112 | 38.112 | 0.0 | 94.07 Neigh | 0.2349 | 0.2349 | 0.2349 | 0.0 | 0.58 Comm | 0.57865 | 0.57865 | 0.57865 | 0.0 | 1.43 Output | 0.00055408 | 0.00055408 | 0.00055408 | 0.0 | 0.00 Modify | 0.018585 | 0.018585 | 0.018585 | 0.0 | 0.05 Other | | 1.57 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74150 ave 74150 max 74150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74150 Ave neighs/atom = 639.224 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 191039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191039 -200.55965 -200.55965 3.9331514 -23.526142 14.197608 21.127988 -200.55965 0 191100 -200.55973 -200.55973 -0.37007184 0.12551629 -1.2699537 0.034221876 -200.55973 0 191200 -200.55973 -200.55973 -0.21069642 -0.49905306 0.19237407 -0.32541028 -200.55973 0 191300 -200.55973 -200.55973 0.027248639 0.014868679 0.026955072 0.039922166 -200.55973 0 191400 -200.55973 -200.55973 -0.0058427894 -0.014335254 0.0095193198 -0.012712434 -200.55973 0 191500 -200.55973 -200.55973 -0.012362978 -0.07432042 0.0057324705 0.031499017 -200.55973 0 191600 -200.55973 -200.55973 -0.0025932029 -0.0060995102 -0.0021235901 0.00044349138 -200.55973 0 191700 -200.55973 -200.55973 6.60751e-06 -0.00043409776 -0.00056354977 0.0010174701 -200.55973 0 191800 -200.55973 -200.55973 4.1507617e-05 8.4475519e-05 -0.00042293151 0.00046297884 -200.55973 0 191900 -200.55973 -200.55973 6.6172897e-06 -6.006711e-06 1.3116003e-05 1.2742577e-05 -200.55973 0 191932 -200.55973 -200.55973 6.2087458e-06 3.391598e-06 8.1362393e-06 7.0984003e-06 -200.55973 0 Loop time of 36.3506 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 = -200.559651962 -200.559731678 -200.559731678 Force two-norm initial, final = 0.141469 5.15085e-08 Force max component initial, final = 0.0952874 3.29526e-08 Final line search alpha, max atom move = 1 3.29526e-08 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.135 | 34.135 | 34.135 | 0.0 | 93.90 Neigh | 0.29547 | 0.29547 | 0.29547 | 0.0 | 0.81 Comm | 0.54015 | 0.54015 | 0.54015 | 0.0 | 1.49 Output | 0.0005219 | 0.0005219 | 0.0005219 | 0.0 | 0.00 Modify | 0.022471 | 0.022471 | 0.022471 | 0.0 | 0.06 Other | | 1.357 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74138 ave 74138 max 74138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74138 Ave neighs/atom = 639.121 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 : 191932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191932 -200.55533 -200.55533 1.756274 -8.476768 5.1609876 8.5846024 -200.55533 0 192000 -200.55535 -200.55535 0.13737564 -0.053032704 -0.17815797 0.64331759 -200.55535 0 192100 -200.55535 -200.55535 0.021207504 -0.076723085 -0.11327797 0.25362356 -200.55535 0 192200 -200.55535 -200.55535 -0.064426909 -0.027015224 -0.036174197 -0.13009131 -200.55535 0 192300 -200.55535 -200.55535 -0.051964742 -0.049618482 -0.15189968 0.045623934 -200.55535 0 192400 -200.55535 -200.55535 0.051860954 0.052120032 0.059091845 0.044370985 -200.55535 0 192500 -200.55535 -200.55535 -0.020425899 -0.020416881 -0.014713408 -0.026147409 -200.55535 0 192600 -200.55535 -200.55535 0.017207899 0.025632231 0.041602741 -0.015611275 -200.55535 0 192700 -200.55535 -200.55535 -0.0011869985 -0.0025756886 -0.0015923683 0.00060706135 -200.55535 0 192800 -200.55535 -200.55535 -0.0013783116 -0.0050378936 0.000372528 0.00053043072 -200.55535 0 192900 -200.55535 -200.55535 -1.4426186e-05 0.00012406303 -4.8192276e-05 -0.00011914931 -200.55535 0 193000 -200.55535 -200.55535 -1.1807671e-07 -1.0514698e-07 -1.3980082e-07 -1.0928233e-07 -200.55535 0 193100 -200.55535 -200.55535 6.3178544e-08 4.8697559e-08 5.3375835e-08 8.7462238e-08 -200.55535 0 193200 -200.55535 -200.55535 2.2775883e-09 -6.9990857e-09 -2.5243907e-09 1.6356241e-08 -200.55535 0 193224 -200.55535 -200.55535 -3.2072453e-10 5.9880454e-11 -2.7322701e-10 -7.4882703e-10 -200.55535 0 Loop time of 52.2012 on 1 procs for 1292 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.555332381 -200.555345995 -200.555345995 Force two-norm initial, final = 0.0536208 1.14535e-11 Force max component initial, final = 0.0347712 3.033e-12 Final line search alpha, max atom move = 1 3.033e-12 Iterations, force evaluations = 1292 2584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.294 | 49.294 | 49.294 | 0.0 | 94.43 Neigh | 0.081978 | 0.081978 | 0.081978 | 0.0 | 0.16 Comm | 0.88532 | 0.88532 | 0.88532 | 0.0 | 1.70 Output | 0.00069261 | 0.00069261 | 0.00069261 | 0.0 | 0.00 Modify | 0.0029974 | 0.0029974 | 0.0029974 | 0.0 | 0.01 Other | | 1.936 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74182 ave 74182 max 74182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74182 Ave neighs/atom = 639.5 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 : 193224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193224 -200.55885 -200.55885 -1.1276172 6.790112 -4.1090912 -6.0638724 -200.55885 0 193300 -200.55886 -200.55886 -0.058167624 0.070950845 -0.13425915 -0.11119456 -200.55886 0 193400 -200.55886 -200.55886 0.072140661 0.063362976 0.017634921 0.13542409 -200.55886 0 193500 -200.55886 -200.55886 0.04854439 0.010064489 0.029427055 0.10614163 -200.55886 0 193600 -200.55886 -200.55886 0.0039847075 -0.049043888 0.054900068 0.0060979432 -200.55886 0 193700 -200.55886 -200.55886 0.015114641 0.012197176 0.027018679 0.0061280674 -200.55886 0 193800 -200.55886 -200.55886 0.0048194015 0.015898357 -0.022810661 0.021370508 -200.55886 0 193900 -200.55886 -200.55886 0.0044932704 0.016681314 -0.0082025609 0.0050010578 -200.55886 0 194000 -200.55886 -200.55886 -0.0010213866 0.0016415386 -0.0031136569 -0.0015920416 -200.55886 0 194100 -200.55886 -200.55886 -0.00020648029 -0.0003571174 -0.00060396828 0.0003416448 -200.55886 0 194200 -200.55886 -200.55886 -5.6844763e-05 -0.00011179393 -0.00018165063 0.00012291027 -200.55886 0 194293 -200.55886 -200.55886 1.4884256e-06 3.727322e-06 4.8725493e-07 2.5069984e-07 -200.55886 0 Loop time of 43.2524 on 1 procs for 1069 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.558851987 -200.558860687 -200.558860687 Force two-norm initial, final = 0.040878 3.96996e-07 Force max component initial, final = 0.0275031 8.06508e-08 Final line search alpha, max atom move = 0.5 4.03254e-08 Iterations, force evaluations = 1069 2138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.525 | 40.525 | 40.525 | 0.0 | 93.69 Neigh | 0.14538 | 0.14538 | 0.14538 | 0.0 | 0.34 Comm | 0.68189 | 0.68189 | 0.68189 | 0.0 | 1.58 Output | 0.016924 | 0.016924 | 0.016924 | 0.0 | 0.04 Modify | 0.039217 | 0.039217 | 0.039217 | 0.0 | 0.09 Other | | 1.844 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74162 ave 74162 max 74162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74162 Ave neighs/atom = 639.328 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 : 194293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194293 -200.56994 -200.56994 -3.4946848 21.849911 -13.007343 -19.326623 -200.56994 0 194300 -200.56999 -200.56999 0.65858568 0.76811823 0.1602389 1.0473999 -200.56999 0 194400 -200.57001 -200.57001 -0.26212263 -0.63781542 -0.12604124 -0.022511227 -200.57001 0 194500 -200.57001 -200.57001 -0.17349348 -0.64874683 0.039819459 0.088446938 -200.57001 0 194600 -200.57001 -200.57001 0.13671024 0.11769195 -0.16244441 0.45488318 -200.57001 0 194700 -200.57001 -200.57001 -0.0099950639 -0.088164608 0.085604914 -0.027425498 -200.57001 0 194800 -200.57001 -200.57001 -0.0010811375 -0.00043585788 0.0012120992 -0.004019654 -200.57001 0 194900 -200.57001 -200.57001 -0.0022961519 -0.0023992404 -0.0017133801 -0.0027758351 -200.57001 0 194999 -200.57001 -200.57001 -1.8311373e-07 8.9607331e-06 -6.5766285e-06 -2.9334458e-06 -200.57001 0 Loop time of 28.7069 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.569944462 -200.570012318 -200.570012318 Force two-norm initial, final = 0.130355 8.18213e-07 Force max component initial, final = 0.0885018 2.40348e-07 Final line search alpha, max atom move = 0.5 1.20174e-07 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.047 | 27.047 | 27.047 | 0.0 | 94.22 Neigh | 0.20687 | 0.20687 | 0.20687 | 0.0 | 0.72 Comm | 0.41188 | 0.41188 | 0.41188 | 0.0 | 1.43 Output | 0.00036693 | 0.00036693 | 0.00036693 | 0.0 | 0.00 Modify | 0.021994 | 0.021994 | 0.021994 | 0.0 | 0.08 Other | | 1.019 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9382 ave 9382 max 9382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74154 ave 74154 max 74154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74154 Ave neighs/atom = 639.259 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 : 194999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194999 -200.5877 -200.5877 -5.9928573 35.37045 -21.960354 -31.388668 -200.5877 0 195000 -200.58773 -200.58773 5.8923847 8.2318225 -0.96597085 10.411302 -200.58773 0 195100 -200.58787 -200.58787 -0.066969025 -0.25660108 0.54306298 -0.48736898 -200.58787 0 195200 -200.58787 -200.58787 0.11200709 0.37116821 0.22548809 -0.26063504 -200.58787 0 195300 -200.58787 -200.58787 -0.41214076 -0.32177961 -0.70247994 -0.21216273 -200.58787 0 195400 -200.58787 -200.58787 -0.0021404766 0.022398641 0.024741246 -0.053561317 -200.58787 0 195500 -200.58787 -200.58787 -0.028738211 -0.026087856 -0.019819523 -0.040307255 -200.58787 0 195600 -200.58787 -200.58787 0.013511329 0.017465159 0.016905393 0.0061634345 -200.58787 0 195700 -200.58787 -200.58787 -0.005047417 -0.015540185 -0.010270715 0.010668649 -200.58787 0 195800 -200.58787 -200.58787 -0.00010492149 -6.409618e-05 -0.00016053164 -9.0136647e-05 -200.58787 0 195831 -200.58787 -200.58787 3.2042323e-05 6.8283692e-05 -2.9890597e-05 5.7733874e-05 -200.58787 0 Loop time of 34.0187 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 = -200.587697229 -200.587870789 -200.587870789 Force two-norm initial, final = 0.212692 5.29933e-07 Force max component initial, final = 0.143261 2.76502e-07 Final line search alpha, max atom move = 1 2.76502e-07 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.664 | 31.664 | 31.664 | 0.0 | 93.08 Neigh | 0.3284 | 0.3284 | 0.3284 | 0.0 | 0.97 Comm | 0.55394 | 0.55394 | 0.55394 | 0.0 | 1.63 Output | 0.00051141 | 0.00051141 | 0.00051141 | 0.0 | 0.00 Modify | 0.001967 | 0.001967 | 0.001967 | 0.0 | 0.01 Other | | 1.47 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9370 ave 9370 max 9370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74142 ave 74142 max 74142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74142 Ave neighs/atom = 639.155 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 : 195831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195831 -200.61056 -200.61056 -7.4334339 47.805468 -30.074445 -40.031325 -200.61056 0 195900 -200.61084 -200.61084 -0.46085936 -0.91644959 -1.1191127 0.65298423 -200.61084 0 196000 -200.61085 -200.61085 0.20216646 -0.25023274 0.48669341 0.37003871 -200.61085 0 196100 -200.61085 -200.61085 0.062701261 0.21502482 0.15139077 -0.17831181 -200.61085 0 196200 -200.61085 -200.61085 -0.11615102 -0.13237766 -0.031477727 -0.18459768 -200.61085 0 196300 -200.61085 -200.61085 -0.069713526 -0.097845457 -0.033159346 -0.078135773 -200.61085 0 196400 -200.61085 -200.61085 -0.057076011 -0.032843139 -0.054535436 -0.083849457 -200.61085 0 196500 -200.61085 -200.61085 0.048209385 0.056945954 0.032339356 0.055342844 -200.61085 0 196600 -200.61085 -200.61085 -0.0011034625 0.00081031988 0.029982618 -0.034103325 -200.61085 0 196700 -200.61085 -200.61085 0.00059170036 0.00046927271 0.00092325811 0.00038257027 -200.61085 0 196800 -200.61085 -200.61085 -5.8353129e-08 -6.7882819e-06 2.2196577e-05 -1.5583355e-05 -200.61085 0 196900 -200.61085 -200.61085 2.5222536e-08 3.8189191e-08 4.7287845e-08 -9.8094289e-09 -200.61085 0 197000 -200.61085 -200.61085 -1.241338e-08 1.5975534e-08 -4.4869806e-08 -8.3458696e-09 -200.61085 0 197087 -200.61085 -200.61085 5.1633242e-10 5.9391858e-10 -1.3120474e-12 9.5639072e-10 -200.61085 0 Loop time of 51.2105 on 1 procs for 1256 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.610563126 -200.610853517 -200.610853517 Force two-norm initial, final = 0.282236 5.28325e-12 Force max component initial, final = 0.193617 3.87383e-12 Final line search alpha, max atom move = 1 3.87383e-12 Iterations, force evaluations = 1256 2512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.717 | 47.717 | 47.717 | 0.0 | 93.18 Neigh | 0.5226 | 0.5226 | 0.5226 | 0.0 | 1.02 Comm | 0.77921 | 0.77921 | 0.77921 | 0.0 | 1.52 Output | 0.021113 | 0.021113 | 0.021113 | 0.0 | 0.04 Modify | 0.0029807 | 0.0029807 | 0.0029807 | 0.0 | 0.01 Other | | 2.167 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74038 ave 74038 max 74038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74038 Ave neighs/atom = 638.259 Neighbor list builds = 44 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 197087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197087 -200.63632 -200.63632 -8.5618414 57.062132 -37.590381 -45.157275 -200.63632 0 197100 -200.63662 -200.63662 2.77815 4.5331872 9.3045987 -5.503336 -200.63662 0 197200 -200.6367 -200.6367 -0.13792638 -0.44426554 -0.36641372 0.39690011 -200.6367 0 197300 -200.6367 -200.6367 -0.0045388081 0.1260734 -0.28751824 0.14782842 -200.6367 0 197400 -200.6367 -200.6367 -0.10518952 -0.094759373 -0.036244708 -0.18456448 -200.6367 0 197500 -200.6367 -200.6367 0.031368289 -0.0099043778 0.038488869 0.065520377 -200.6367 0 197600 -200.6367 -200.6367 0.019569345 0.026058662 0.00016986191 0.032479511 -200.6367 0 197700 -200.6367 -200.6367 -0.00081406365 0.00020976716 0.00062324659 -0.0032752047 -200.6367 0 197800 -200.6367 -200.6367 6.972493e-05 4.2414303e-05 6.9195825e-05 9.7564663e-05 -200.6367 0 197900 -200.6367 -200.6367 2.83622e-05 2.5600811e-05 2.8531925e-05 3.0953865e-05 -200.6367 0 198000 -200.6367 -200.6367 3.5329695e-07 4.018573e-07 4.0827723e-07 2.4975632e-07 -200.6367 0 198024 -200.6367 -200.6367 -2.6213998e-09 -1.0807081e-08 -5.0616061e-08 5.3558942e-08 -200.6367 0 Loop time of 38.5115 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 = -200.636321898 -200.636701908 -200.636701908 Force two-norm initial, final = 0.333679 6.77034e-10 Force max component initial, final = 0.231092 2.16929e-10 Final line search alpha, max atom move = 1 2.16929e-10 Iterations, force evaluations = 937 1873 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.739 | 35.739 | 35.739 | 0.0 | 92.80 Neigh | 0.76184 | 0.76184 | 0.76184 | 0.0 | 1.98 Comm | 0.46586 | 0.46586 | 0.46586 | 0.0 | 1.21 Output | 0.00055408 | 0.00055408 | 0.00055408 | 0.0 | 0.00 Modify | 0.018445 | 0.018445 | 0.018445 | 0.0 | 0.05 Other | | 1.526 | | | 3.96 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: 74170 ave 74170 max 74170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74170 Ave neighs/atom = 639.397 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 : 198024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198024 -200.6621 -200.6621 -8.4654516 63.385139 -44.046195 -44.735298 -200.6621 0 198100 -200.66248 -200.66248 -0.74007735 -1.4931306 0.49176231 -1.2188637 -200.66248 0 198200 -200.66249 -200.66249 -0.079344048 -0.074975563 -0.10503471 -0.058021874 -200.66249 0 198300 -200.66249 -200.66249 -0.076317162 -0.05138626 -0.12729833 -0.0502669 -200.66249 0 198400 -200.66249 -200.66249 0.085821599 0.11434366 0.059166334 0.083954801 -200.66249 0 198500 -200.66249 -200.66249 -0.00031139865 -0.0055794911 -0.01062671 0.015272005 -200.66249 0 198600 -200.66249 -200.66249 -0.00031605853 0.0039463648 -0.01346846 0.0085739201 -200.66249 0 198680 -200.66249 -200.66249 0.0026672567 0.003120325 0.0055534878 -0.0006720427 -200.66249 0 Loop time of 27.572 on 1 procs for 656 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.662095588 -200.662494646 -200.662494646 Force two-norm initial, final = 0.363086 2.79004e-05 Force max component initial, final = 0.256683 2.24939e-05 Final line search alpha, max atom move = 1 2.24939e-05 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.983 | 24.983 | 24.983 | 0.0 | 90.61 Neigh | 0.94234 | 0.94234 | 0.94234 | 0.0 | 3.42 Comm | 0.46915 | 0.46915 | 0.46915 | 0.0 | 1.70 Output | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.00 Modify | 0.0015397 | 0.0015397 | 0.0015397 | 0.0 | 0.01 Other | | 1.176 | | | 4.27 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: 74158 ave 74158 max 74158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74158 Ave neighs/atom = 639.293 Neighbor list builds = 92 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 : 198680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198680 -200.68443 -200.68443 -7.2877794 66.058632 -49.102846 -38.819124 -200.68443 0 198700 -200.68472 -200.68472 0.74460322 0.94810523 0.0043972538 1.2813072 -200.68472 0 198800 -200.68476 -200.68476 0.098704121 -0.13393478 0.14337035 0.28667679 -200.68476 0 198900 -200.68476 -200.68476 -0.12082531 -0.55668889 0.030596563 0.16361639 -200.68476 0 199000 -200.68476 -200.68476 -0.033441819 -0.073162638 -0.073350553 0.046187736 -200.68476 0 199100 -200.68476 -200.68476 0.0013519304 0.0024314389 0.0023371487 -0.0007127963 -200.68476 0 199200 -200.68476 -200.68476 -0.001143282 -0.0028558145 -0.010350091 0.0097760592 -200.68476 0 199300 -200.68476 -200.68476 0.00038186431 0.00063762668 -0.00024650203 0.00075446827 -200.68476 0 199400 -200.68476 -200.68476 -1.0099404e-05 -1.5644487e-05 -2.444518e-05 9.7914555e-06 -200.68476 0 199500 -200.68476 -200.68476 -1.1895693e-07 -1.8943854e-07 -4.7963644e-08 -1.1946861e-07 -200.68476 0 199600 -200.68476 -200.68476 -4.43277e-09 -2.0500002e-08 1.7148331e-08 -9.9466389e-09 -200.68476 0 199700 -200.68476 -200.68476 -1.8945857e-12 -1.427758e-09 8.531518e-10 5.6892242e-10 -200.68476 0 199797 -200.68476 -200.68476 -2.0287689e-10 -3.4496924e-10 -2.4425886e-10 -1.9402576e-11 -200.68476 0 Loop time of 45.8502 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 = -200.684428799 -200.684760252 -200.684760252 Force two-norm initial, final = 0.369837 2.66384e-12 Force max component initial, final = 0.267492 1.39623e-12 Final line search alpha, max atom move = 1 1.39623e-12 Iterations, force evaluations = 1117 2233 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.362 | 42.362 | 42.362 | 0.0 | 92.39 Neigh | 0.7417 | 0.7417 | 0.7417 | 0.0 | 1.62 Comm | 0.62527 | 0.62527 | 0.62527 | 0.0 | 1.36 Output | 0.016891 | 0.016891 | 0.016891 | 0.0 | 0.04 Modify | 0.018942 | 0.018942 | 0.018942 | 0.0 | 0.04 Other | | 2.085 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74358 ave 74358 max 74358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74358 Ave neighs/atom = 641.017 Neighbor list builds = 64 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 199797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199797 -200.69949 -200.69949 -4.6843544 64.15839 -52.445429 -25.766024 -200.69949 0 199800 -200.69959 -200.69959 1.6263533 1.8092527 6.3194373 -3.2496301 -200.69959 0 199900 -200.69969 -200.69969 -0.13341503 -0.28820228 0.083891007 -0.19593381 -200.69969 0 200000 -200.6997 -200.6997 -0.089926483 -0.22849728 -0.16536035 0.12407818 -200.6997 0 200100 -200.6997 -200.6997 0.0015591125 -0.0055346906 0.010126141 8.5887487e-05 -200.6997 0 200142 -200.6997 -200.6997 -0.00015899633 -0.0018707242 0.00095333202 0.00044040316 -200.6997 0 Loop time of 14.5816 on 1 procs for 345 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.699493074 -200.699696064 -200.699696064 Force two-norm initial, final = 0.352026 1.3106e-05 Force max component initial, final = 0.259781 7.57131e-06 Final line search alpha, max atom move = 1 7.57131e-06 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.239 | 13.239 | 13.239 | 0.0 | 90.79 Neigh | 0.56278 | 0.56278 | 0.56278 | 0.0 | 3.86 Comm | 0.22335 | 0.22335 | 0.22335 | 0.0 | 1.53 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.00 Modify | 0.00081348 | 0.00081348 | 0.00081348 | 0.0 | 0.01 Other | | 0.5557 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74726 ave 74726 max 74726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74726 Ave neighs/atom = 644.19 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 : 200142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200142 -200.70354 -200.70354 -1.3488034 57.081141 -54.049831 -7.0777203 -200.70354 0 200200 -200.70364 -200.70364 -0.24557569 -0.29215499 -0.17455109 -0.27002098 -200.70364 0 200300 -200.70364 -200.70364 0.0081131725 -0.036907776 -0.048466619 0.10971391 -200.70364 0 200400 -200.70364 -200.70364 0.15589017 0.27515857 0.24043488 -0.047922946 -200.70364 0 200500 -200.70364 -200.70364 0.13183362 0.30697204 0.15198261 -0.06345378 -200.70364 0 200600 -200.70364 -200.70364 -0.03002579 -0.0085090206 -0.028165558 -0.053402791 -200.70364 0 200700 -200.70364 -200.70364 0.0055737906 0.0036734677 0.0072209509 0.0058269532 -200.70364 0 200800 -200.70364 -200.70364 -0.00080964096 -0.00058278944 -0.00063810537 -0.0012080281 -200.70364 0 200898 -200.70364 -200.70364 -2.3936046e-06 5.6833943e-05 -5.6146808e-05 -7.8679489e-06 -200.70364 0 Loop time of 30.5202 on 1 procs for 756 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.703542217 -200.703636611 -200.703636611 Force two-norm initial, final = 0.319665 9.07549e-07 Force max component initial, final = 0.231116 2.30029e-07 Final line search alpha, max atom move = 0.5 1.15015e-07 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.833 | 28.833 | 28.833 | 0.0 | 94.47 Neigh | 0.032089 | 0.032089 | 0.032089 | 0.0 | 0.11 Comm | 0.37533 | 0.37533 | 0.37533 | 0.0 | 1.23 Output | 0.00036764 | 0.00036764 | 0.00036764 | 0.0 | 0.00 Modify | 0.0018127 | 0.0018127 | 0.0018127 | 0.0 | 0.01 Other | | 1.278 | | | 4.19 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: 74746 ave 74746 max 74746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74746 Ave neighs/atom = 644.362 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 200898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200898 -200.69347 -200.69347 3.5576412 46.067495 -53.043846 17.649275 -200.69347 0 200900 -200.69354 -200.69354 1.8328152 3.3283765 1.009077 1.160992 -200.69354 0 201000 -200.69359 -200.69359 0.40258918 0.22110484 0.44117323 0.54548946 -200.69359 0 201100 -200.69359 -200.69359 -0.35726409 -0.40941381 -0.65419165 -0.0081868128 -200.69359 0 201200 -200.69359 -200.69359 0.33719143 0.27416299 0.2302278 0.50718351 -200.69359 0 201300 -200.69359 -200.69359 -0.094029921 -0.15180941 -0.050995941 -0.079284416 -200.69359 0 201400 -200.69359 -200.69359 0.047315044 0.14014003 -0.020990238 0.022795339 -200.69359 0 201500 -200.69359 -200.69359 0.006357117 0.016823939 -0.0097216575 0.01196907 -200.69359 0 201544 -200.69359 -200.69359 -0.00046425314 -0.0087201189 0.012190302 -0.0048629424 -200.69359 0 Loop time of 26.2941 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 = -200.693469337 -200.693590377 -200.693590377 Force two-norm initial, final = 0.29371 6.46548e-05 Force max component initial, final = 0.214767 4.93744e-05 Final line search alpha, max atom move = 1 4.93744e-05 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.335 | 24.335 | 24.335 | 0.0 | 92.55 Neigh | 0.1661 | 0.1661 | 0.1661 | 0.0 | 0.63 Comm | 0.43424 | 0.43424 | 0.43424 | 0.0 | 1.65 Output | 0.00039721 | 0.00039721 | 0.00039721 | 0.0 | 0.00 Modify | 0.0014763 | 0.0014763 | 0.0014763 | 0.0 | 0.01 Other | | 1.357 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74846 ave 74846 max 74846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74846 Ave neighs/atom = 645.224 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 : 201544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201544 -200.66748 -200.66748 8.7221644 30.957896 -50.548179 45.756776 -200.66748 0 201600 -200.66785 -200.66785 0.31464028 0.511256 0.20284068 0.22982415 -200.66785 0 201700 -200.66786 -200.66786 -0.0959601 -0.53597246 0.01958292 0.22850924 -200.66786 0 201800 -200.66787 -200.66787 0.11052693 0.037151742 0.18730231 0.10712673 -200.66787 0 201900 -200.66787 -200.66787 0.35252647 0.011676142 0.043264743 1.0026385 -200.66787 0 202000 -200.66787 -200.66787 0.032426056 0.018341954 0.035330501 0.043605712 -200.66787 0 202100 -200.66787 -200.66787 -0.022302702 -0.025028898 -0.020036047 -0.02184316 -200.66787 0 202200 -200.66787 -200.66787 0.0099393474 0.016046602 0.0046861202 0.0090853196 -200.66787 0 202300 -200.66787 -200.66787 0.00035490152 -6.7365822e-05 0.0012230445 -9.0974101e-05 -200.66787 0 202400 -200.66787 -200.66787 5.9559297e-06 9.5391811e-06 4.3119055e-06 4.0167024e-06 -200.66787 0 202500 -200.66787 -200.66787 6.5632102e-07 5.3216765e-07 8.1368612e-07 6.231093e-07 -200.66787 0 202600 -200.66787 -200.66787 -1.3504033e-09 -2.542256e-09 2.8650992e-09 -4.374053e-09 -200.66787 0 202660 -200.66787 -200.66787 -7.2509571e-09 -4.5761918e-09 -1.0718569e-08 -6.4581104e-09 -200.66787 0 Loop time of 45.4016 on 1 procs for 1116 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.667479763 -200.667866272 -200.667866272 Force two-norm initial, final = 0.305534 5.41797e-11 Force max component initial, final = 0.204668 4.3415e-11 Final line search alpha, max atom move = 1 4.3415e-11 Iterations, force evaluations = 1116 2231 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.876 | 42.876 | 42.876 | 0.0 | 94.44 Neigh | 0.46168 | 0.46168 | 0.46168 | 0.0 | 1.02 Comm | 0.51096 | 0.51096 | 0.51096 | 0.0 | 1.13 Output | 0.020912 | 0.020912 | 0.020912 | 0.0 | 0.05 Modify | 0.023058 | 0.023058 | 0.023058 | 0.0 | 0.05 Other | | 1.509 | | | 3.32 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: 74890 ave 74890 max 74890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74890 Ave neighs/atom = 645.603 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 : 202660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202660 -200.62552 -200.62552 13.958072 13.402977 -46.348105 74.819344 -200.62552 0 202700 -200.62637 -200.62637 -4.5105181 -6.0513697 -3.7098013 -3.7703834 -200.62637 0 202800 -200.62641 -200.62641 1.7403131 1.1518116 1.6166804 2.4524472 -200.62641 0 202900 -200.62642 -200.62642 0.3213993 0.52818601 -0.24029828 0.67631015 -200.62642 0 203000 -200.62642 -200.62642 -0.57254486 -0.74182445 0.12349606 -1.0993062 -200.62642 0 203100 -200.62643 -200.62643 -0.10768974 0.15599605 -0.11780115 -0.36126411 -200.62643 0 203200 -200.62643 -200.62643 -0.22652387 -0.10034319 -0.28407994 -0.29514849 -200.62643 0 203300 -200.62643 -200.62643 -0.12197886 -0.049042767 -0.16385843 -0.15303538 -200.62643 0 203400 -200.62643 -200.62643 0.0012230501 0.0040802432 0.0063559152 -0.0067670082 -200.62643 0 203500 -200.62643 -200.62643 4.9806658e-06 -4.453906e-06 1.6254786e-05 3.1411169e-06 -200.62643 0 203600 -200.62643 -200.62643 2.8780317e-05 1.5053694e-05 6.6900241e-05 4.3870154e-06 -200.62643 0 203700 -200.62643 -200.62643 1.8600849e-07 1.1853324e-07 4.6936124e-07 -2.9869003e-08 -200.62643 0 203800 -200.62643 -200.62643 -1.602326e-09 -9.3527143e-10 3.004752e-09 -6.8764584e-09 -200.62643 0 203900 -200.62643 -200.62643 1.274627e-10 -2.5533976e-10 -5.2528573e-11 6.9025644e-10 -200.62643 0 203972 -200.62643 -200.62643 3.2583955e-10 -5.8356505e-10 3.4214736e-10 1.2189363e-09 -200.62643 0 Loop time of 54.1762 on 1 procs for 1312 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.625515044 -200.626426827 -200.626426827 Force two-norm initial, final = 0.365603 5.91911e-12 Force max component initial, final = 0.302964 4.93493e-12 Final line search alpha, max atom move = 1 4.93493e-12 Iterations, force evaluations = 1312 2624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.871 | 49.871 | 49.871 | 0.0 | 92.05 Neigh | 1.3323 | 1.3323 | 1.3323 | 0.0 | 2.46 Comm | 0.90209 | 0.90209 | 0.90209 | 0.0 | 1.67 Output | 0.00077605 | 0.00077605 | 0.00077605 | 0.0 | 0.00 Modify | 0.0030193 | 0.0030193 | 0.0030193 | 0.0 | 0.01 Other | | 2.067 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74894 ave 74894 max 74894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74894 Ave neighs/atom = 645.638 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 : 203972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203972 -200.56935 -200.56935 18.749014 -4.7222498 -40.884405 101.8537 -200.56935 0 204000 -200.57078 -200.57078 1.4910457 1.196517 1.6473009 1.6293192 -200.57078 0 204100 -200.57095 -200.57095 -0.23642413 -0.45923235 -0.97879457 0.72875452 -200.57095 0 204200 -200.57095 -200.57095 0.25750581 0.0037107691 0.073836719 0.69496994 -200.57095 0 204300 -200.57095 -200.57095 0.11526302 -0.42188311 0.14992552 0.61774666 -200.57095 0 204400 -200.57096 -200.57096 0.0036965036 0.0017175025 0.0052524258 0.0041195825 -200.57096 0 204469 -200.57096 -200.57096 1.3329664e-05 3.3553264e-05 3.8215952e-05 -3.1780225e-05 -200.57096 0 Loop time of 20.959 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 = linesearch alpha is zero Energy initial, next-to-last, final = -200.569352578 -200.570957874 -200.570957874 Force two-norm initial, final = 0.45242 6.60361e-07 Force max component initial, final = 0.412483 1.54817e-07 Final line search alpha, max atom move = 0.5 7.74085e-08 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.092 | 19.092 | 19.092 | 0.0 | 91.09 Neigh | 0.74197 | 0.74197 | 0.74197 | 0.0 | 3.54 Comm | 0.44995 | 0.44995 | 0.44995 | 0.0 | 2.15 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.00 Modify | 0.0011027 | 0.0011027 | 0.0011027 | 0.0 | 0.01 Other | | 0.6736 | | | 3.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74870 ave 74870 max 74870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74870 Ave neighs/atom = 645.431 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 : 204469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204469 -200.5022 -200.5022 22.647853 -21.424742 -34.812614 124.18091 -200.5022 0 204500 -200.50431 -200.50431 7.1148178 1.4205237 9.3599876 10.563942 -200.50431 0 204600 -200.50448 -200.50448 0.32038156 0.14675637 0.10074485 0.71364347 -200.50448 0 204700 -200.50449 -200.50449 0.041367593 0.066812931 -0.080543923 0.13783377 -200.50449 0 204800 -200.50449 -200.50449 0.1345752 0.079104195 -0.03550503 0.36012643 -200.50449 0 204900 -200.50449 -200.50449 -0.014672417 0.0007594331 -0.029979573 -0.014797112 -200.50449 0 205000 -200.50449 -200.50449 0.00017489034 -0.0005791808 0.0017348102 -0.00063095833 -200.50449 0 205100 -200.50449 -200.50449 -8.2185437e-07 8.2278735e-05 -8.8540909e-05 3.7966107e-06 -200.50449 0 205200 -200.50449 -200.50449 4.6998588e-05 4.7052045e-05 4.6662979e-05 4.7280741e-05 -200.50449 0 205300 -200.50449 -200.50449 3.9162825e-10 -4.7490539e-09 2.070771e-09 3.8531677e-09 -200.50449 0 205347 -200.50449 -200.50449 5.0920005e-09 2.5719995e-08 3.1133281e-09 -1.3557322e-08 -200.50449 0 Loop time of 36.7529 on 1 procs for 878 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.502195519 -200.504494088 -200.504494088 Force two-norm initial, final = 0.538795 1.20593e-10 Force max component initial, final = 0.502985 1.04215e-10 Final line search alpha, max atom move = 1 1.04215e-10 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.018 | 33.018 | 33.018 | 0.0 | 89.84 Neigh | 1.2816 | 1.2816 | 1.2816 | 0.0 | 3.49 Comm | 0.78199 | 0.78199 | 0.78199 | 0.0 | 2.13 Output | 0.00054002 | 0.00054002 | 0.00054002 | 0.0 | 0.00 Modify | 0.0019867 | 0.0019867 | 0.0019867 | 0.0 | 0.01 Other | | 1.669 | | | 4.54 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: 74862 ave 74862 max 74862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74862 Ave neighs/atom = 645.362 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 : 205347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205347 -200.42803 -200.42803 25.236829 -35.518516 -28.843745 140.07275 -200.42803 0 205400 -200.43068 -200.43068 2.1611898 -1.6649729 2.8753876 5.2731546 -200.43068 0 205500 -200.43084 -200.43084 0.5568517 1.0662493 0.15601713 0.44828865 -200.43084 0 205600 -200.43085 -200.43085 0.23785322 0.29152234 0.034713701 0.38732362 -200.43085 0 205700 -200.43085 -200.43085 -0.21889247 -0.35908418 -0.19451215 -0.10308108 -200.43085 0 205800 -200.43085 -200.43085 -0.062482573 -0.1104634 -0.058889461 -0.018094857 -200.43085 0 205900 -200.43085 -200.43085 0.00031377994 -0.00058732545 0.00079844414 0.00073022114 -200.43085 0 206000 -200.43085 -200.43085 -0.00013107858 -0.00024330175 -9.3594512e-05 -5.6339494e-05 -200.43085 0 206100 -200.43085 -200.43085 -1.6837584e-08 4.2773865e-07 2.070939e-07 -6.8534529e-07 -200.43085 0 206103 -200.43085 -200.43085 -5.2844837e-08 -6.7199714e-08 -4.5750751e-08 -4.5584044e-08 -200.43085 0 Loop time of 32.1831 on 1 procs for 756 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.42803219 -200.430852672 -200.430852672 Force two-norm initial, final = 0.607242 4.49489e-09 Force max component initial, final = 0.56747 9.98367e-10 Final line search alpha, max atom move = 0.5 4.99183e-10 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.821 | 28.821 | 28.821 | 0.0 | 89.55 Neigh | 1.5734 | 1.5734 | 1.5734 | 0.0 | 4.89 Comm | 0.67026 | 0.67026 | 0.67026 | 0.0 | 2.08 Output | 0.00043273 | 0.00043273 | 0.00043273 | 0.0 | 0.00 Modify | 0.0017376 | 0.0017376 | 0.0017376 | 0.0 | 0.01 Other | | 1.116 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9353 ave 9353 max 9353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74890 ave 74890 max 74890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74890 Ave neighs/atom = 645.603 Neighbor list builds = 139 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 : 206103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206103 -200.35096 -200.35096 26.845775 -45.587618 -23.165968 149.29091 -200.35096 0 206200 -200.35401 -200.35401 -0.53874402 1.047205 2.7956039 -5.459041 -200.35401 0 206300 -200.35404 -200.35404 0.27967826 0.03670553 0.50394721 0.29838204 -200.35404 0 206400 -200.35404 -200.35404 0.14230328 0.59086778 -0.19530497 0.031347045 -200.35404 0 206500 -200.35404 -200.35404 -0.014756841 -0.059967015 -0.0067714739 0.022467967 -200.35404 0 206600 -200.35404 -200.35404 0.01244086 0.12317235 0.0016366398 -0.08748641 -200.35404 0 206684 -200.35404 -200.35404 0.0039969079 0.01564351 0.0022019254 -0.0058547121 -200.35404 0 Loop time of 24.6236 on 1 procs for 581 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.350962332 -200.354038994 -200.354038994 Force two-norm initial, final = 0.650053 6.96621e-05 Force max component initial, final = 0.604959 6.34241e-05 Final line search alpha, max atom move = 1 6.34241e-05 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.028 | 22.028 | 22.028 | 0.0 | 89.46 Neigh | 1.2444 | 1.2444 | 1.2444 | 0.0 | 5.05 Comm | 0.44676 | 0.44676 | 0.44676 | 0.0 | 1.81 Output | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 0.00 Modify | 0.0013738 | 0.0013738 | 0.0013738 | 0.0 | 0.01 Other | | 0.9028 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74846 ave 74846 max 74846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74846 Ave neighs/atom = 645.224 Neighbor list builds = 101 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 : 206684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206684 -200.27475 -200.27475 27.047368 -51.343282 -18.193295 150.67868 -200.27475 0 206700 -200.27725 -200.27725 -28.674218 -8.6573773 -15.748534 -61.616741 -200.27725 0 206800 -200.27774 -200.27774 -1.3143956 -0.43409246 -2.9180347 -0.59105961 -200.27774 0 206900 -200.27777 -200.27777 -0.069548812 0.90228526 -0.030708442 -1.0802232 -200.27777 0 207000 -200.27778 -200.27778 0.57372486 0.69372554 1.0837325 -0.056283404 -200.27778 0 207100 -200.27778 -200.27778 0.027122845 0.19750138 -0.056997722 -0.059135124 -200.27778 0 207200 -200.27778 -200.27778 0.041682151 0.0040994339 0.12322133 -0.0022743093 -200.27778 0 207300 -200.27778 -200.27778 -0.017220238 0.070203702 -0.19492162 0.073057208 -200.27778 0 207400 -200.27778 -200.27778 -0.036930786 -0.018939614 -0.027735962 -0.064116784 -200.27778 0 207500 -200.27778 -200.27778 -0.011846709 -0.017687798 -0.024339367 0.0064870392 -200.27778 0 207600 -200.27778 -200.27778 -0.0060534866 -0.0048693031 -0.0061830142 -0.0071081425 -200.27778 0 207700 -200.27778 -200.27778 -0.0013265166 -0.00093413202 -0.00083920638 -0.0022062115 -200.27778 0 207800 -200.27778 -200.27778 6.5926782e-05 -0.00015539146 0.00016915689 0.00018401491 -200.27778 0 207900 -200.27778 -200.27778 -3.7416468e-08 -1.1405662e-07 -1.0442925e-07 1.0623646e-07 -200.27778 0 207944 -200.27778 -200.27778 -2.3162497e-09 1.7512006e-09 -8.3459295e-09 -3.5402025e-10 -200.27778 0 Loop time of 52.5064 on 1 procs for 1260 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.274745725 -200.277782616 -200.277782616 Force two-norm initial, final = 0.659817 3.83572e-11 Force max component initial, final = 0.610741 3.38363e-11 Final line search alpha, max atom move = 1 3.38363e-11 Iterations, force evaluations = 1260 2520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.911 | 47.911 | 47.911 | 0.0 | 91.25 Neigh | 1.5775 | 1.5775 | 1.5775 | 0.0 | 3.00 Comm | 0.88284 | 0.88284 | 0.88284 | 0.0 | 1.68 Output | 0.00077581 | 0.00077581 | 0.00077581 | 0.0 | 0.00 Modify | 0.0029006 | 0.0029006 | 0.0029006 | 0.0 | 0.01 Other | | 2.132 | | | 4.06 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: 74970 ave 74970 max 74970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74970 Ave neighs/atom = 646.293 Neighbor list builds = 138 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 : 207944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207944 -200.20256 -200.20256 25.671341 -53.6931 -14.120587 144.82771 -200.20256 0 208000 -200.20519 -200.20519 4.7992076 2.1225083 8.0690474 4.2060671 -200.20519 0 208100 -200.20529 -200.20529 0.35359681 -0.15119381 0.55730617 0.65467808 -200.20529 0 208200 -200.2053 -200.2053 0.060023138 0.26263555 -0.10584997 0.023283829 -200.2053 0 208300 -200.2053 -200.2053 -0.068656246 0.11629277 -0.36433374 0.042072237 -200.2053 0 208400 -200.2053 -200.2053 -0.027902374 -0.047141694 -0.023454336 -0.013111091 -200.2053 0 208500 -200.2053 -200.2053 -0.0072958244 -0.013190432 -0.0016254238 -0.0070716172 -200.2053 0 208600 -200.2053 -200.2053 -0.0015367516 -0.0026322661 -0.00047335007 -0.0015046386 -200.2053 0 208700 -200.2053 -200.2053 -0.00021010135 5.1700446e-05 -0.00032504788 -0.0003569566 -200.2053 0 208701 -200.2053 -200.2053 0.00031804911 0.00081111449 4.2250328e-06 0.00013880782 -200.2053 0 Loop time of 31.3654 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 = -200.202560319 -200.205298582 -200.205298582 Force two-norm initial, final = 0.638617 3.35924e-06 Force max component initial, final = 0.587185 3.29031e-06 Final line search alpha, max atom move = 1 3.29031e-06 Iterations, force evaluations = 757 1513 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.885 | 28.885 | 28.885 | 0.0 | 92.09 Neigh | 0.82203 | 0.82203 | 0.82203 | 0.0 | 2.62 Comm | 0.46251 | 0.46251 | 0.46251 | 0.0 | 1.47 Output | 0.00047517 | 0.00047517 | 0.00047517 | 0.0 | 0.00 Modify | 0.022039 | 0.022039 | 0.022039 | 0.0 | 0.07 Other | | 1.173 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74874 ave 74874 max 74874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74874 Ave neighs/atom = 645.466 Neighbor list builds = 77 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 208701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208701 -200.13692 -200.13692 23.406946 -52.355997 -10.708413 133.28525 -200.13692 0 208800 -200.13914 -200.13914 -2.3624536 -2.1297571 -4.2772823 -0.68032127 -200.13914 0 208900 -200.13918 -200.13918 1.6292858 2.3274404 2.3302603 0.23015685 -200.13918 0 209000 -200.13918 -200.13918 0.95338502 1.7248672 0.5588073 0.5764806 -200.13918 0 209100 -200.13919 -200.13919 1.8288713 1.3962453 2.1731735 1.9171952 -200.13919 0 209200 -200.13919 -200.13919 0.030754917 0.035580049 0.060972402 -0.0042876999 -200.13919 0 209300 -200.13919 -200.13919 -0.027269252 -0.0028287236 -0.046496277 -0.032482755 -200.13919 0 209400 -200.13919 -200.13919 0.064412836 0.099516958 0.072881344 0.020840205 -200.13919 0 209500 -200.13919 -200.13919 -0.0028890217 -0.038922197 0.025028192 0.0052269399 -200.13919 0 209600 -200.13919 -200.13919 -0.0016225136 -0.011538724 -0.010261411 0.016932594 -200.13919 0 209700 -200.13919 -200.13919 -0.0033296744 0.0020639291 0.00070761939 -0.012760572 -200.13919 0 209749 -200.13919 -200.13919 0.0046177733 0.0067059873 0.0062483259 0.00089900675 -200.13919 0 Loop time of 44.146 on 1 procs for 1048 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.136922496 -200.139193346 -200.139193346 Force two-norm initial, final = 0.591163 3.76718e-05 Force max component initial, final = 0.540532 2.72092e-05 Final line search alpha, max atom move = 1 2.72092e-05 Iterations, force evaluations = 1048 2096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.63 | 39.63 | 39.63 | 0.0 | 89.77 Neigh | 1.9174 | 1.9174 | 1.9174 | 0.0 | 4.34 Comm | 0.62857 | 0.62857 | 0.62857 | 0.0 | 1.42 Output | 0.00053167 | 0.00053167 | 0.00053167 | 0.0 | 0.00 Modify | 0.022867 | 0.022867 | 0.022867 | 0.0 | 0.05 Other | | 1.946 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74818 ave 74818 max 74818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74818 Ave neighs/atom = 644.983 Neighbor list builds = 164 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 : 209749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209749 -200.07976 -200.07976 20.645422 -47.80701 -7.7904561 117.53373 -200.07976 0 209800 -200.08141 -200.08141 0.65941896 -9.3328097 1.4424945 9.868572 -200.08141 0 209900 -200.08148 -200.08148 -0.17353734 -0.78598128 -0.99945746 1.2648267 -200.08148 0 210000 -200.08149 -200.08149 -0.75128175 -0.61484518 -0.85147252 -0.78752755 -200.08149 0 210100 -200.08149 -200.08149 -0.020599034 0.029740958 -0.043433227 -0.048104833 -200.08149 0 210200 -200.08149 -200.08149 0.053188981 0.14266048 0.052822404 -0.035915941 -200.08149 0 210300 -200.08149 -200.08149 -0.0027495973 -0.029940015 0.011219009 0.010472214 -200.08149 0 210400 -200.08149 -200.08149 -0.040153149 0.0072176591 -0.017371258 -0.11030585 -200.08149 0 210500 -200.08149 -200.08149 0.00036108653 0.00067446265 0.00087776296 -0.00046896602 -200.08149 0 210600 -200.08149 -200.08149 0.0013388083 0.0020769897 0.00013033913 0.001809096 -200.08149 0 210700 -200.08149 -200.08149 -7.7938149e-06 6.719058e-05 -0.00010168572 1.1113692e-05 -200.08149 0 210800 -200.08149 -200.08149 -3.9993186e-05 -2.6247521e-06 -7.1654093e-05 -4.5700714e-05 -200.08149 0 210900 -200.08149 -200.08149 -6.288482e-07 -5.2788277e-07 6.043154e-07 -1.9629772e-06 -200.08149 0 211000 -200.08149 -200.08149 -1.1702835e-06 -2.6762135e-06 4.0336916e-06 -4.8683285e-06 -200.08149 0 211100 -200.08149 -200.08149 -4.968233e-08 -1.5181306e-07 1.2953241e-07 -1.2676634e-07 -200.08149 0 211200 -200.08149 -200.08149 1.6344431e-08 1.0041196e-08 3.3231192e-08 5.760906e-09 -200.08149 0 211257 -200.08149 -200.08149 -3.091722e-09 -7.7621773e-10 -1.5829498e-09 -6.9159984e-09 -200.08149 0 Loop time of 62.9281 on 1 procs for 1508 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.0797553 -200.081487062 -200.081487062 Force two-norm initial, final = 0.523253 2.90753e-11 Force max component initial, final = 0.476771 2.80504e-11 Final line search alpha, max atom move = 1 2.80504e-11 Iterations, force evaluations = 1508 3015 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.82 | 56.82 | 56.82 | 0.0 | 90.29 Neigh | 2.215 | 2.215 | 2.215 | 0.0 | 3.52 Comm | 1.2185 | 1.2185 | 1.2185 | 0.0 | 1.94 Output | 0.00082088 | 0.00082088 | 0.00082088 | 0.0 | 0.00 Modify | 0.044272 | 0.044272 | 0.044272 | 0.0 | 0.07 Other | | 2.63 | | | 4.18 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: 74754 ave 74754 max 74754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74754 Ave neighs/atom = 644.431 Neighbor list builds = 198 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 211257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211257 -200.03249 -200.03249 17.056712 -40.817773 -5.605593 97.593501 -200.03249 0 211300 -200.03362 -200.03362 1.7803568 4.3055844 0.95052803 0.084958087 -200.03362 0 211400 -200.03368 -200.03368 -0.051599699 0.045686698 -0.27748755 0.077001752 -200.03368 0 211500 -200.03368 -200.03368 -0.28098017 -0.53101134 -0.28926843 -0.022660757 -200.03368 0 211600 -200.03368 -200.03368 0.024990901 0.010082994 0.16897039 -0.10408068 -200.03368 0 211700 -200.03368 -200.03368 -0.036759786 -0.14429705 -0.0078022696 0.04181996 -200.03368 0 211800 -200.03368 -200.03368 0.0045638116 -0.0047162141 0.0070287601 0.011378889 -200.03368 0 211900 -200.03368 -200.03368 0.0015551492 0.0016235543 0.0015833981 0.0014584953 -200.03368 0 212000 -200.03368 -200.03368 -9.2704774e-05 -5.9759593e-05 -0.00011705003 -0.0001013047 -200.03368 0 212100 -200.03368 -200.03368 1.4891446e-08 -3.4242944e-07 6.3895489e-08 3.2320829e-07 -200.03368 0 212200 -200.03368 -200.03368 4.622013e-09 5.6757807e-09 1.7119931e-09 6.4782652e-09 -200.03368 0 212300 -200.03368 -200.03368 1.251549e-09 2.5237854e-09 2.1504172e-10 1.01582e-09 -200.03368 0 212400 -200.03368 -200.03368 -1.0102593e-10 3.2392885e-10 -3.3799695e-10 -2.8900969e-10 -200.03368 0 212464 -200.03368 -200.03368 -4.9798192e-11 1.4226444e-10 -2.9903499e-10 7.3759751e-12 -200.03368 0 Loop time of 49.1787 on 1 procs for 1207 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.032493663 -200.0336793 -200.0336793 Force two-norm initial, final = 0.436046 1.57386e-12 Force max component initial, final = 0.395973 1.21345e-12 Final line search alpha, max atom move = 1 1.21345e-12 Iterations, force evaluations = 1207 2414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.04 | 46.04 | 46.04 | 0.0 | 93.62 Neigh | 0.62405 | 0.62405 | 0.62405 | 0.0 | 1.27 Comm | 0.67624 | 0.67624 | 0.67624 | 0.0 | 1.38 Output | 0.00067186 | 0.00067186 | 0.00067186 | 0.0 | 0.00 Modify | 0.0027659 | 0.0027659 | 0.0027659 | 0.0 | 0.01 Other | | 1.835 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74710 ave 74710 max 74710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74710 Ave neighs/atom = 644.052 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 212464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212464 -199.99615 -199.99615 13.323369 -31.930433 -3.610105 75.510645 -199.99615 0 212500 -199.99679 -199.99679 1.8522841 0.79482822 9.0996468 -4.3376227 -199.99679 0 212600 -199.99685 -199.99685 0.1843322 0.38749793 0.075658596 0.089840066 -199.99685 0 212700 -199.99685 -199.99685 -0.37752122 -0.24357007 -0.53413388 -0.3548597 -199.99685 0 212800 -199.99685 -199.99685 -0.092334094 -0.10320513 -0.018671134 -0.15512602 -199.99685 0 212900 -199.99685 -199.99685 -0.037973695 -0.028798884 -0.013052757 -0.072069444 -199.99685 0 213000 -199.99685 -199.99685 0.019977356 -0.0011585202 -0.012395779 0.073486366 -199.99685 0 213100 -199.99685 -199.99685 0.0005518561 0.0071294423 0.0085698771 -0.014043751 -199.99685 0 213156 -199.99685 -199.99685 -0.013441363 -0.010560515 -0.011816221 -0.017947354 -199.99685 0 Loop time of 28.97 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 = -199.996145865 -199.996850671 -199.996850671 Force two-norm initial, final = 0.337794 9.98025e-05 Force max component initial, final = 0.306432 7.28265e-05 Final line search alpha, max atom move = 1 7.28265e-05 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.61 | 26.61 | 26.61 | 0.0 | 91.86 Neigh | 0.85489 | 0.85489 | 0.85489 | 0.0 | 2.95 Comm | 0.4981 | 0.4981 | 0.4981 | 0.0 | 1.72 Output | 0.00036502 | 0.00036502 | 0.00036502 | 0.0 | 0.00 Modify | 0.0016243 | 0.0016243 | 0.0016243 | 0.0 | 0.01 Other | | 1.005 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74670 ave 74670 max 74670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74670 Ave neighs/atom = 643.707 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 : 213156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213156 -199.97141 -199.97141 8.6410369 -22.448556 -2.5092339 50.880901 -199.97141 0 213200 -199.97172 -199.97172 -1.3152004 -1.0734411 -1.7351745 -1.1369855 -199.97172 0 213300 -199.97174 -199.97174 -0.39499769 -0.22827727 -0.63806951 -0.31864628 -199.97174 0 213400 -199.97174 -199.97174 0.50952776 1.0271103 0.054079825 0.44739312 -199.97174 0 213500 -199.97174 -199.97174 -0.009270301 -0.055101781 0.010554584 0.016736294 -199.97174 0 213600 -199.97174 -199.97174 -0.015012216 -0.018514702 -0.0030279816 -0.023493964 -199.97174 0 213700 -199.97174 -199.97174 0.002951818 0.00096186577 0.0024609725 0.0054326157 -199.97174 0 213800 -199.97174 -199.97174 -0.0041167888 -0.01064348 -0.0038396239 0.0021327372 -199.97174 0 213900 -199.97174 -199.97174 0.00025380513 0.00044350188 -0.00043413017 0.00075204368 -199.97174 0 214000 -199.97174 -199.97174 0.00052622617 0.00017667351 0.00068167204 0.00072033296 -199.97174 0 214100 -199.97174 -199.97174 0.0002706778 0.00036314394 0.00042112576 2.77637e-05 -199.97174 0 214189 -199.97174 -199.97174 -8.8553006e-05 9.9619769e-05 -3.4395641e-05 -0.00033088315 -199.97174 0 Loop time of 42.0593 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 = -199.971410154 -199.97173777 -199.97173777 Force two-norm initial, final = 0.229214 2.12332e-06 Force max component initial, final = 0.206511 1.34288e-06 Final line search alpha, max atom move = 1 1.34288e-06 Iterations, force evaluations = 1033 2066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.528 | 39.528 | 39.528 | 0.0 | 93.98 Neigh | 0.45113 | 0.45113 | 0.45113 | 0.0 | 1.07 Comm | 0.61797 | 0.61797 | 0.61797 | 0.0 | 1.47 Output | 0.00058174 | 0.00058174 | 0.00058174 | 0.0 | 0.00 Modify | 0.0023596 | 0.0023596 | 0.0023596 | 0.0 | 0.01 Other | | 1.459 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74642 ave 74642 max 74642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74642 Ave neighs/atom = 643.466 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 : 214189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214189 -199.95871 -199.95871 4.7203437 -11.402488 -1.0811295 26.644649 -199.95871 0 214200 -199.95878 -199.95878 0.12102408 0.20638723 -0.55115706 0.70784205 -199.95878 0 214300 -199.9588 -199.9588 -1.206103 -1.4155987 -1.8481927 -0.35451765 -199.9588 0 214400 -199.9588 -199.9588 0.053132787 0.099637514 0.15758849 -0.097827642 -199.9588 0 214500 -199.9588 -199.9588 -0.086373569 -0.030550321 0.035529039 -0.26409942 -199.9588 0 214600 -199.9588 -199.9588 -0.022760755 -0.037085174 -0.052322614 0.021125521 -199.9588 0 214700 -199.9588 -199.9588 0.027998639 0.078998552 -0.028921546 0.033918913 -199.9588 0 214800 -199.9588 -199.9588 -0.041346231 -0.050842792 -0.051577587 -0.021618314 -199.9588 0 214844 -199.9588 -199.9588 0.0060833519 0.0025389502 0.0064123001 0.0092988054 -199.9588 0 Loop time of 26.6752 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 = -199.958709055 -199.958801095 -199.958801095 Force two-norm initial, final = 0.119462 4.89144e-05 Force max component initial, final = 0.108154 3.77439e-05 Final line search alpha, max atom move = 1 3.77439e-05 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.508 | 24.508 | 24.508 | 0.0 | 91.88 Neigh | 0.29218 | 0.29218 | 0.29218 | 0.0 | 1.10 Comm | 0.35165 | 0.35165 | 0.35165 | 0.0 | 1.32 Output | 0.00040078 | 0.00040078 | 0.00040078 | 0.0 | 0.00 Modify | 0.0014641 | 0.0014641 | 0.0014641 | 0.0 | 0.01 Other | | 1.521 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74598 ave 74598 max 74598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74598 Ave neighs/atom = 643.086 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 : 214844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214844 -199.95825 -199.95825 0.026230847 -0.66769354 -0.089293807 0.83567989 -199.95825 0 214900 -199.95826 -199.95826 -0.066287117 0.32233602 -0.36096786 -0.16022951 -199.95826 0 215000 -199.95826 -199.95826 -0.14161577 -0.24779304 0.04169235 -0.21874661 -199.95826 0 215100 -199.95826 -199.95826 0.022932275 0.17648258 -0.085237819 -0.022447937 -199.95826 0 215200 -199.95826 -199.95826 -0.052484333 0.10808985 -0.28387342 0.018330569 -199.95826 0 215300 -199.95826 -199.95826 -0.047900846 -0.07678085 0.0049430348 -0.071864723 -199.95826 0 215400 -199.95826 -199.95826 0.0070234968 -0.0090436459 0.0090856611 0.021028475 -199.95826 0 215500 -199.95826 -199.95826 -0.00068467396 -0.0095928394 -0.018655784 0.026194602 -199.95826 0 215600 -199.95826 -199.95826 0.028812945 0.0087212577 0.040129549 0.037588028 -199.95826 0 215700 -199.95826 -199.95826 0.019038215 0.020248499 0.01033363 0.026532517 -199.95826 0 215800 -199.95826 -199.95826 -0.01046601 -0.0067640414 -0.022086768 -0.0025472196 -199.95826 0 215870 -199.95826 -199.95826 0.0025375873 0.0014621113 0.0040594404 0.0020912101 -199.95826 0 Loop time of 41.3074 on 1 procs for 1026 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -199.958253918 -199.958260127 -199.958260127 Force two-norm initial, final = 0.00687892 1.98727e-05 Force max component initial, final = 0.0033923 1.64786e-05 Final line search alpha, max atom move = 1 1.64786e-05 Iterations, force evaluations = 1026 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.022 | 39.022 | 39.022 | 0.0 | 94.47 Neigh | 0.028169 | 0.028169 | 0.028169 | 0.0 | 0.07 Comm | 0.78389 | 0.78389 | 0.78389 | 0.0 | 1.90 Output | 0.00057578 | 0.00057578 | 0.00057578 | 0.0 | 0.00 Modify | 0.0023861 | 0.0023861 | 0.0023861 | 0.0 | 0.01 Other | | 1.47 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74622 ave 74622 max 74622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74622 Ave neighs/atom = 643.293 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 : 215870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215870 -199.97006 -199.97006 -4.024039 10.467533 1.0988424 -23.638492 -199.97006 0 215900 -199.97013 -199.97013 -0.3411737 -1.3548574 0.84021562 -0.50887933 -199.97013 0 216000 -199.97013 -199.97013 0.049670254 0.17949783 -0.20109797 0.17061091 -199.97013 0 216100 -199.97014 -199.97014 -0.077540334 -0.11782365 -0.10740664 -0.0073907176 -199.97014 0 216200 -199.97014 -199.97014 0.02080256 -0.035551494 0.023220307 0.074738867 -199.97014 0 216300 -199.97014 -199.97014 -0.076955049 -0.090638376 -0.13960202 -0.00062474934 -199.97014 0 216400 -199.97014 -199.97014 -0.020106463 -0.011979451 0.0093990978 -0.057739037 -199.97014 0 216500 -199.97014 -199.97014 0.044661072 0.075892441 0.056694992 0.0013957817 -199.97014 0 216600 -199.97014 -199.97014 0.006036332 0.0092067128 2.5965612e-06 0.0088996867 -199.97014 0 216700 -199.97014 -199.97014 0.016477158 0.016053383 0.0032110605 0.03016703 -199.97014 0 216800 -199.97014 -199.97014 -0.00082733272 0.0012275632 0.00010854109 -0.0038181024 -199.97014 0 216900 -199.97014 -199.97014 0.00059944759 0.002898471 0.0029392565 -0.0040393847 -199.97014 0 217000 -199.97014 -199.97014 0.0029874825 0.005150662 0.0021514254 0.0016603601 -199.97014 0 217100 -199.97014 -199.97014 0.00071806796 0.0011071369 0.00087026912 0.00017679787 -199.97014 0 217200 -199.97014 -199.97014 0.00036723607 0.0010466493 0.00056117893 -0.00050612004 -199.97014 0 217300 -199.97014 -199.97014 -2.9956872e-07 -6.5121005e-06 -5.0718251e-06 1.068522e-05 -199.97014 0 217400 -199.97014 -199.97014 -5.4281692e-08 -9.4268664e-08 -1.1565075e-08 -5.7011337e-08 -199.97014 0 217500 -199.97014 -199.97014 -8.3373792e-10 -1.883585e-09 -6.1962415e-10 1.9953853e-12 -199.97014 0 217523 -199.97014 -199.97014 -5.4926755e-10 -4.6190333e-10 -3.8716668e-10 -7.9873264e-10 -199.97014 0 Loop time of 66.8039 on 1 procs for 1653 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -199.970060592 -199.970137558 -199.970137558 Force two-norm initial, final = 0.10665 5.11491e-12 Force max component initial, final = 0.0959566 3.24241e-12 Final line search alpha, max atom move = 1 3.24241e-12 Iterations, force evaluations = 1653 3306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.578 | 62.578 | 62.578 | 0.0 | 93.67 Neigh | 0.37703 | 0.37703 | 0.37703 | 0.0 | 0.56 Comm | 1.0505 | 1.0505 | 1.0505 | 0.0 | 1.57 Output | 0.00096202 | 0.00096202 | 0.00096202 | 0.0 | 0.00 Modify | 0.0037861 | 0.0037861 | 0.0037861 | 0.0 | 0.01 Other | | 2.794 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74614 ave 74614 max 74614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74614 Ave neighs/atom = 643.224 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 : 217523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217523 -199.99392 -199.99392 -8.3717807 20.627976 2.3174126 -48.060731 -199.99392 0 217600 -199.99419 -199.99419 2.5183713 2.432629 3.0261707 2.0963141 -199.99419 0 217700 -199.99421 -199.99421 0.76666886 0.20670481 0.58066548 1.5126363 -199.99421 0 217800 -199.99422 -199.99422 -0.15646676 -0.40115844 -0.19398742 0.12574557 -199.99422 0 217900 -199.99422 -199.99422 0.60266029 0.66627259 0.36619302 0.77551525 -199.99422 0 218000 -199.99422 -199.99422 0.002206348 0.041209318 -0.00060957521 -0.033980699 -199.99422 0 218100 -199.99422 -199.99422 0.0058952034 0.0098693762 -0.025430466 0.0332467 -199.99422 0 218200 -199.99422 -199.99422 0.0068898431 0.00033426773 0.0096999299 0.010635332 -199.99422 0 218300 -199.99422 -199.99422 -0.0015792904 -0.0011813583 -0.0022108502 -0.0013456627 -199.99422 0 218400 -199.99422 -199.99422 0.00069512108 0.00038246695 0.00060477891 0.0010981174 -199.99422 0 218500 -199.99422 -199.99422 3.584666e-05 0.00019328387 0.00018271015 -0.00026845404 -199.99422 0 218600 -199.99422 -199.99422 8.9509212e-06 8.831168e-06 9.0849154e-06 8.9366803e-06 -199.99422 0 218700 -199.99422 -199.99422 -6.9389805e-08 2.8369354e-07 -2.8549855e-07 -2.0636441e-07 -199.99422 0 218800 -199.99422 -199.99422 -1.1387269e-09 -1.806966e-09 1.6915567e-10 -1.7783703e-09 -199.99422 0 218900 -199.99422 -199.99422 -4.2904105e-09 -1.7615807e-09 -4.0499406e-09 -7.0597103e-09 -199.99422 0 219000 -199.99422 -199.99422 7.5328779e-10 1.2636312e-09 -3.4766476e-10 1.3438969e-09 -199.99422 0 219043 -199.99422 -199.99422 -1.0935762e-09 -3.488983e-10 -1.0717685e-09 -1.8600619e-09 -199.99422 0 Loop time of 62.8908 on 1 procs for 1520 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -199.993920035 -199.994217368 -199.994217368 Force two-norm initial, final = 0.215549 9.33527e-12 Force max component initial, final = 0.195085 7.55065e-12 Final line search alpha, max atom move = 1 7.55065e-12 Iterations, force evaluations = 1520 3038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.359 | 57.359 | 57.359 | 0.0 | 91.20 Neigh | 1.7705 | 1.7705 | 1.7705 | 0.0 | 2.82 Comm | 1.1948 | 1.1948 | 1.1948 | 0.0 | 1.90 Output | 0.00085711 | 0.00085711 | 0.00085711 | 0.0 | 0.00 Modify | 0.0035563 | 0.0035563 | 0.0035563 | 0.0 | 0.01 Other | | 2.562 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74638 ave 74638 max 74638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74638 Ave neighs/atom = 643.431 Neighbor list builds = 148 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 219043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219043 -200.02942 -200.02942 -12.499994 30.111646 3.6272626 -71.23889 -200.02942 0 219100 -200.03 -200.03 -4.0134568 -6.8973822 -6.6014371 1.4584491 -200.03 0 219200 -200.03006 -200.03006 2.3742308 0.74928514 2.9537173 3.4196899 -200.03006 0 219300 -200.03007 -200.03007 -0.25486888 -0.63956999 0.49426659 -0.61930324 -200.03007 0 219400 -200.03008 -200.03008 -0.0018050297 0.025154111 0.1847309 -0.2153001 -200.03008 0 219500 -200.03008 -200.03008 0.021145995 -0.00099326273 0.068994647 -0.0045633988 -200.03008 0 219600 -200.03008 -200.03008 0.0054226946 0.0080152782 0.0062458658 0.0020069398 -200.03008 0 219700 -200.03008 -200.03008 3.9565309e-05 -0.00062857048 0.0011703514 -0.00042308498 -200.03008 0 219800 -200.03008 -200.03008 2.3959079e-05 3.0693465e-05 -0.00017021772 0.00021140149 -200.03008 0 219900 -200.03008 -200.03008 -4.3569393e-06 -4.1284583e-06 -1.6686302e-06 -7.2737295e-06 -200.03008 0 220000 -200.03008 -200.03008 2.6328853e-07 1.426113e-07 -1.0415919e-07 7.5141348e-07 -200.03008 0 220100 -200.03008 -200.03008 -1.3497131e-08 -1.2742171e-08 -1.4812347e-08 -1.2936874e-08 -200.03008 0 220109 -200.03008 -200.03008 7.0247373e-09 9.9077735e-09 1.0475237e-08 6.9120147e-10 -200.03008 0 Loop time of 45.1313 on 1 procs for 1066 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.029424597 -200.030075617 -200.030075617 Force two-norm initial, final = 0.318703 7.27557e-11 Force max component initial, final = 0.289141 4.25126e-11 Final line search alpha, max atom move = 1 4.25126e-11 Iterations, force evaluations = 1066 2131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.242 | 40.242 | 40.242 | 0.0 | 89.17 Neigh | 2.3293 | 2.3293 | 2.3293 | 0.0 | 5.16 Comm | 0.70703 | 0.70703 | 0.70703 | 0.0 | 1.57 Output | 0.00063634 | 0.00063634 | 0.00063634 | 0.0 | 0.00 Modify | 0.0025148 | 0.0025148 | 0.0025148 | 0.0 | 0.01 Other | | 1.85 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74682 ave 74682 max 74682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74682 Ave neighs/atom = 643.81 Neighbor list builds = 192 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 220109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220109 -200.0759 -200.0759 -15.941984 38.501393 5.4904831 -91.817828 -200.0759 0 220200 -200.07698 -200.07698 -2.866188 -3.8708554 -0.38722246 -4.3404861 -200.07698 0 220300 -200.077 -200.077 -0.12552276 -0.9053795 0.91467584 -0.38586461 -200.077 0 220400 -200.077 -200.077 -0.15234732 -0.44035746 0.057621312 -0.074305799 -200.077 0 220500 -200.077 -200.077 0.13507746 0.30150944 -0.24830514 0.35202809 -200.077 0 220600 -200.077 -200.077 0.084106143 0.052961192 0.26532874 -0.065971509 -200.077 0 220700 -200.077 -200.077 0.041782778 0.091107172 0.038447377 -0.0042062146 -200.077 0 220800 -200.077 -200.077 0.018241088 -0.0014833695 0.015329825 0.040876808 -200.077 0 220900 -200.077 -200.077 0.0029769733 -0.00021587565 0.002889916 0.0062568795 -200.077 0 221000 -200.077 -200.077 -0.0010674853 -0.0013761815 -0.0022348104 0.00040853596 -200.077 0 221100 -200.077 -200.077 0.0019844349 0.0025879708 0.00096930674 0.0023960273 -200.077 0 221200 -200.077 -200.077 1.9608828e-05 1.3811553e-05 1.0067979e-05 3.4946953e-05 -200.077 0 221220 -200.077 -200.077 -3.6838149e-07 -1.1378443e-06 -4.2127997e-08 7.4827862e-08 -200.077 0 Loop time of 46.177 on 1 procs for 1111 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.075895459 -200.076998137 -200.076998137 Force two-norm initial, final = 0.41046 2.32792e-07 Force max component initial, final = 0.372614 4.49006e-08 Final line search alpha, max atom move = 0.5 2.24503e-08 Iterations, force evaluations = 1111 2222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.813 | 41.813 | 41.813 | 0.0 | 90.55 Neigh | 1.4665 | 1.4665 | 1.4665 | 0.0 | 3.18 Comm | 0.86257 | 0.86257 | 0.86257 | 0.0 | 1.87 Output | 0.00059724 | 0.00059724 | 0.00059724 | 0.0 | 0.00 Modify | 0.0025575 | 0.0025575 | 0.0025575 | 0.0 | 0.01 Other | | 2.031 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74742 ave 74742 max 74742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74742 Ave neighs/atom = 644.328 Neighbor list builds = 130 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 221220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221220 -200.13231 -200.13231 -19.201734 44.872257 7.5709486 -110.04841 -200.13231 0 221300 -200.13389 -200.13389 -3.2309348 -3.600438 0.097750441 -6.1901168 -200.13389 0 221400 -200.13392 -200.13392 -0.4170198 -0.87850953 0.91690887 -1.2894587 -200.13392 0 221500 -200.13393 -200.13393 0.072756612 0.01863692 0.067068522 0.13256439 -200.13393 0 221600 -200.13393 -200.13393 0.0082746684 -0.040968995 0.017820132 0.047972869 -200.13393 0 221700 -200.13393 -200.13393 -0.058024473 0.20025309 -0.14204729 -0.23227923 -200.13393 0 221800 -200.13393 -200.13393 0.0049929546 0.041376018 -0.0036862439 -0.022710911 -200.13393 0 221900 -200.13393 -200.13393 -0.0044091417 -0.0059665582 -0.014161766 0.0069008986 -200.13393 0 222000 -200.13393 -200.13393 0.0016602654 0.0011468746 -0.00078031386 0.0046142355 -200.13393 0 222100 -200.13393 -200.13393 -8.310283e-05 -0.00081218825 -0.00091186908 0.0014747488 -200.13393 0 222200 -200.13393 -200.13393 0.00020450932 0.00097899885 9.3696424e-05 -0.00045916731 -200.13393 0 222300 -200.13393 -200.13393 -0.00010399437 -0.00064463627 0.00022230823 0.00011034493 -200.13393 0 222400 -200.13393 -200.13393 -1.7182296e-06 -1.3154782e-06 -1.1829086e-06 -2.6563019e-06 -200.13393 0 222500 -200.13393 -200.13393 -7.9878939e-07 -8.4791464e-07 -9.5415239e-07 -5.9430115e-07 -200.13393 0 222600 -200.13393 -200.13393 -4.6706522e-09 -1.5658439e-09 -4.6587164e-09 -7.7873962e-09 -200.13393 0 222700 -200.13393 -200.13393 1.813414e-10 1.1236331e-10 1.9209503e-10 2.3956586e-10 -200.13393 0 222800 -200.13393 -200.13393 -1.2546734e-10 -1.147942e-10 7.991416e-11 -3.41522e-10 -200.13393 0 222824 -200.13393 -200.13393 6.9280695e-10 2.7743922e-10 5.2534506e-10 1.2756366e-09 -200.13393 0 Loop time of 65.3985 on 1 procs for 1604 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.132311753 -200.133926447 -200.133926447 Force two-norm initial, final = 0.490211 5.77427e-12 Force max component initial, final = 0.446515 5.17656e-12 Final line search alpha, max atom move = 1 5.17656e-12 Iterations, force evaluations = 1604 3207 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.753 | 60.753 | 60.753 | 0.0 | 92.90 Neigh | 1.1027 | 1.1027 | 1.1027 | 0.0 | 1.69 Comm | 0.92372 | 0.92372 | 0.92372 | 0.0 | 1.41 Output | 0.01724 | 0.01724 | 0.01724 | 0.0 | 0.03 Modify | 0.019936 | 0.019936 | 0.019936 | 0.0 | 0.03 Other | | 2.581 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74790 ave 74790 max 74790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74790 Ave neighs/atom = 644.741 Neighbor list builds = 106 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 222824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222824 -200.19727 -200.19727 -21.842611 49.054525 10.009993 -124.59235 -200.19727 0 222900 -200.19932 -200.19932 1.508458 0.87015533 -0.60093462 4.2561534 -200.19932 0 223000 -200.1994 -200.1994 -0.13525684 0.061088212 -0.083003019 -0.38385571 -200.1994 0 223100 -200.1994 -200.1994 -0.11656565 -0.057150385 -0.14912586 -0.14342069 -200.1994 0 223200 -200.1994 -200.1994 -0.035543951 -0.052996096 -0.18425532 0.13061956 -200.1994 0 223300 -200.1994 -200.1994 -0.00074056362 0.0013087096 -0.0082712232 0.0047408227 -200.1994 0 223400 -200.1994 -200.1994 -0.00051017136 -0.00018897406 -0.00063178576 -0.00070975426 -200.1994 0 223500 -200.1994 -200.1994 0.00044926449 0.00029433947 0.00051471815 0.00053873584 -200.1994 0 223600 -200.1994 -200.1994 3.5880263e-09 1.0451771e-08 3.6101351e-09 -3.2978275e-09 -200.1994 0 223700 -200.1994 -200.1994 -1.6034933e-09 -1.1656749e-09 -1.8618672e-09 -1.7829379e-09 -200.1994 0 223794 -200.1994 -200.1994 8.2739511e-09 1.2883285e-08 1.269337e-08 -7.5480143e-10 -200.1994 0 Loop time of 40.1665 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 = -200.197274618 -200.199400483 -200.199400483 Force two-norm initial, final = 0.552797 7.34657e-11 Force max component initial, final = 0.505414 5.22362e-11 Final line search alpha, max atom move = 1 5.22362e-11 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.875 | 36.875 | 36.875 | 0.0 | 91.81 Neigh | 1.1699 | 1.1699 | 1.1699 | 0.0 | 2.91 Comm | 0.50092 | 0.50092 | 0.50092 | 0.0 | 1.25 Output | 0.00050139 | 0.00050139 | 0.00050139 | 0.0 | 0.00 Modify | 0.022687 | 0.022687 | 0.022687 | 0.0 | 0.06 Other | | 1.597 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9374 ave 9374 max 9374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74818 ave 74818 max 74818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74818 Ave neighs/atom = 644.983 Neighbor list builds = 106 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 : 223794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223794 -200.26887 -200.26887 -23.825569 50.48523 13.049162 -135.0111 -200.26887 0 223800 -200.27053 -200.27053 -10.997988 -17.945682 -21.97986 6.9315795 -200.27053 0 223900 -200.27141 -200.27141 -0.40880892 -0.25110989 -0.31301045 -0.66230642 -200.27141 0 224000 -200.27144 -200.27144 -0.32153796 -0.32849408 0.29934647 -0.93546627 -200.27144 0 224100 -200.27144 -200.27144 -0.082268769 -0.24487096 -0.10792667 0.10599132 -200.27144 0 224200 -200.27144 -200.27144 -0.0017349008 -0.002306177 -0.013853526 0.010955001 -200.27144 0 224300 -200.27144 -200.27144 0.018098315 0.010521493 0.041625821 0.0021476303 -200.27144 0 224400 -200.27144 -200.27144 -0.0011123047 -0.0013555482 0.0022276746 -0.0042090405 -200.27144 0 224500 -200.27144 -200.27144 -6.2025199e-05 -3.7448205e-05 -9.9615467e-05 -4.9011927e-05 -200.27144 0 224527 -200.27144 -200.27144 2.9008318e-05 -7.6365909e-05 0.00013034519 3.3045673e-05 -200.27144 0 Loop time of 30.6108 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 = -200.268871855 -200.271440789 -200.271440789 Force two-norm initial, final = 0.595928 6.29134e-07 Force max component initial, final = 0.547545 5.28512e-07 Final line search alpha, max atom move = 1 5.28512e-07 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.581 | 27.581 | 27.581 | 0.0 | 90.10 Neigh | 1.2428 | 1.2428 | 1.2428 | 0.0 | 4.06 Comm | 0.40627 | 0.40627 | 0.40627 | 0.0 | 1.33 Output | 0.00040817 | 0.00040817 | 0.00040817 | 0.0 | 0.00 Modify | 0.017923 | 0.017923 | 0.017923 | 0.0 | 0.06 Other | | 1.362 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74958 ave 74958 max 74958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74958 Ave neighs/atom = 646.19 Neighbor list builds = 105 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 : 224527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224527 -200.34464 -200.34464 -25.277958 48.380047 16.556394 -140.77032 -200.34464 0 224600 -200.34742 -200.34742 -0.73544348 -0.73232818 -0.16471887 -1.3092834 -200.34742 0 224700 -200.3475 -200.3475 -0.075499846 -0.046307001 -0.015646188 -0.16454635 -200.3475 0 224800 -200.3475 -200.3475 -0.096920997 -0.14729431 -0.047206155 -0.096262526 -200.3475 0 224900 -200.34751 -200.34751 0.29963695 0.080320215 0.57059461 0.24799602 -200.34751 0 225000 -200.34751 -200.34751 -0.021384725 -0.039089723 0.022659016 -0.047723469 -200.34751 0 225100 -200.34751 -200.34751 0.0020011257 0.002910467 0.00068778306 0.0024051272 -200.34751 0 225200 -200.34751 -200.34751 -0.0031532716 -0.0029593143 -0.0035462893 -0.0029542113 -200.34751 0 225300 -200.34751 -200.34751 1.6555873e-05 5.9773502e-05 -0.0016098883 0.0015997825 -200.34751 0 225400 -200.34751 -200.34751 4.9147753e-06 1.442424e-06 1.3008027e-05 2.9387501e-07 -200.34751 0 225500 -200.34751 -200.34751 -3.8240541e-06 -3.3800023e-06 -1.6681217e-06 -6.4240383e-06 -200.34751 0 225600 -200.34751 -200.34751 4.0157411e-07 3.9397786e-07 3.8017324e-07 4.3057123e-07 -200.34751 0 225700 -200.34751 -200.34751 9.3517168e-10 6.1821567e-10 1.2849825e-09 9.0231686e-10 -200.34751 0 225800 -200.34751 -200.34751 9.9681661e-11 -3.5471085e-09 2.0105093e-09 1.8356442e-09 -200.34751 0 225804 -200.34751 -200.34751 2.460096e-11 -8.214658e-10 4.1992547e-10 4.7534321e-10 -200.34751 0 Loop time of 52.3505 on 1 procs for 1277 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.34464236 -200.347505197 -200.347505197 Force two-norm initial, final = 0.616765 5.95545e-12 Force max component initial, final = 0.570751 3.3288e-12 Final line search alpha, max atom move = 1 3.3288e-12 Iterations, force evaluations = 1277 2553 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.138 | 48.138 | 48.138 | 0.0 | 91.95 Neigh | 1.1284 | 1.1284 | 1.1284 | 0.0 | 2.16 Comm | 0.85546 | 0.85546 | 0.85546 | 0.0 | 1.63 Output | 0.00079274 | 0.00079274 | 0.00079274 | 0.0 | 0.00 Modify | 0.043811 | 0.043811 | 0.043811 | 0.0 | 0.08 Other | | 2.184 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9353 ave 9353 max 9353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75006 ave 75006 max 75006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75006 Ave neighs/atom = 646.603 Neighbor list builds = 98 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 225804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225804 -200.4215 -200.4215 -25.196449 43.350018 21.282236 -140.2216 -200.4215 0 225900 -200.42429 -200.42429 1.220658 0.94307045 0.56726949 2.151634 -200.42429 0 226000 -200.42442 -200.42442 0.55773584 1.4132089 1.4003485 -1.1403499 -200.42442 0 226100 -200.42442 -200.42442 0.06290686 -0.058288597 -0.67312337 0.92013254 -200.42442 0 226200 -200.42442 -200.42442 0.1045163 0.020187111 0.19802738 0.095334398 -200.42442 0 226300 -200.42442 -200.42442 0.042178866 -0.0089586821 0.12416967 0.011325606 -200.42442 0 226400 -200.42442 -200.42442 -0.11417545 -0.13849652 -0.041158804 -0.16287102 -200.42442 0 226500 -200.42442 -200.42442 -0.049892295 -0.088649801 -0.021372676 -0.03965441 -200.42442 0 226600 -200.42442 -200.42442 -9.5132124e-05 3.5230844e-05 -0.00037303569 5.2408478e-05 -200.42442 0 226700 -200.42442 -200.42442 1.3322172e-05 2.0424278e-05 3.1939342e-06 1.6348305e-05 -200.42442 0 226800 -200.42442 -200.42442 -4.152018e-08 9.0672614e-08 1.4508068e-08 -2.2974122e-07 -200.42442 0 226900 -200.42442 -200.42442 -9.1075357e-08 -4.876109e-08 -1.1955479e-07 -1.0491019e-07 -200.42442 0 227000 -200.42442 -200.42442 8.8041136e-09 2.338996e-08 -4.737662e-09 7.7600424e-09 -200.42442 0 227082 -200.42442 -200.42442 3.3845938e-10 1.1514233e-09 -1.43862e-10 7.8168477e-12 -200.42442 0 Loop time of 53.1222 on 1 procs for 1278 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.421496063 -200.424422438 -200.424422438 Force two-norm initial, final = 0.610856 5.37087e-12 Force max component initial, final = 0.568372 4.66469e-12 Final line search alpha, max atom move = 1 4.66469e-12 Iterations, force evaluations = 1278 2556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.587 | 48.587 | 48.587 | 0.0 | 91.46 Neigh | 1.673 | 1.673 | 1.673 | 0.0 | 3.15 Comm | 1.0861 | 1.0861 | 1.0861 | 0.0 | 2.04 Output | 0.00069165 | 0.00069165 | 0.00069165 | 0.0 | 0.00 Modify | 0.023389 | 0.023389 | 0.023389 | 0.0 | 0.04 Other | | 1.752 | | | 3.30 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: 74894 ave 74894 max 74894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74894 Ave neighs/atom = 645.638 Neighbor list builds = 150 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 : 227082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227082 -200.4958 -200.4958 -24.097483 34.194052 26.489225 -132.97573 -200.4958 0 227100 -200.49788 -200.49788 -2.072129 14.986134 -11.942855 -9.2596659 -200.49788 0 227200 -200.49848 -200.49848 1.5162594 1.5250043 0.6598312 2.3639427 -200.49848 0 227300 -200.49851 -200.49851 -0.18833024 -0.35104664 -0.51258491 0.29864082 -200.49851 0 227400 -200.49851 -200.49851 -0.40869008 -0.53129752 -0.55254152 -0.14223119 -200.49851 0 227500 -200.49851 -200.49851 -0.23810062 -0.1484874 -0.20549761 -0.36031686 -200.49851 0 227600 -200.49852 -200.49852 -0.14785998 -0.31431456 -0.14186157 0.012596192 -200.49852 0 227700 -200.49852 -200.49852 -0.10506242 -0.10342513 0.025663506 -0.23742565 -200.49852 0 227800 -200.49852 -200.49852 0.20088522 0.22820891 -0.15961116 0.53405791 -200.49852 0 227900 -200.49852 -200.49852 -0.0016074833 -0.0093952775 0.0027407596 0.0018320681 -200.49852 0 228000 -200.49852 -200.49852 -3.0944823e-06 -1.8005202e-05 -2.0980004e-05 2.9701759e-05 -200.49852 0 228100 -200.49852 -200.49852 -1.6415486e-06 -7.4649305e-06 -2.9803907e-05 3.2344192e-05 -200.49852 0 228200 -200.49852 -200.49852 -1.69216e-07 -2.5456011e-07 -3.930476e-07 1.3995972e-07 -200.49852 0 228219 -200.49852 -200.49852 2.511279e-07 1.5769107e-07 4.479235e-07 1.4776912e-07 -200.49852 0 Loop time of 47.4016 on 1 procs for 1137 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.495799929 -200.498516446 -200.498516446 Force two-norm initial, final = 0.57613 2.0323e-09 Force max component initial, final = 0.538859 1.81461e-09 Final line search alpha, max atom move = 1 1.81461e-09 Iterations, force evaluations = 1137 2273 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.066 | 43.066 | 43.066 | 0.0 | 90.85 Neigh | 1.7121 | 1.7121 | 1.7121 | 0.0 | 3.61 Comm | 0.87186 | 0.87186 | 0.87186 | 0.0 | 1.84 Output | 0.0006671 | 0.0006671 | 0.0006671 | 0.0 | 0.00 Modify | 0.0026317 | 0.0026317 | 0.0026317 | 0.0 | 0.01 Other | | 1.749 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74874 ave 74874 max 74874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74874 Ave neighs/atom = 645.466 Neighbor list builds = 154 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 228219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228219 -200.56353 -200.56353 -21.729373 21.579931 32.405239 -119.17329 -200.56353 0 228300 -200.5657 -200.5657 2.9490095 5.4994438 -0.78659724 4.134182 -200.5657 0 228400 -200.56578 -200.56578 0.36109037 0.60939869 0.010736723 0.4631357 -200.56578 0 228500 -200.56578 -200.56578 0.095932976 -0.039997519 0.23544503 0.092351416 -200.56578 0 228600 -200.56578 -200.56578 -0.068319826 -0.039181905 0.23357617 -0.39935374 -200.56578 0 228700 -200.56578 -200.56578 0.0052482893 0.0014986552 0.013008843 0.0012373696 -200.56578 0 228800 -200.56578 -200.56578 0.00074832605 -0.006362333 -0.0029860301 0.011593341 -200.56578 0 228900 -200.56578 -200.56578 -4.4931389e-05 5.1846088e-05 -5.8409654e-05 -0.0001282306 -200.56578 0 229000 -200.56578 -200.56578 2.6227296e-10 4.5799869e-09 -3.0738785e-09 -7.1928946e-10 -200.56578 0 229100 -200.56578 -200.56578 -8.0454697e-09 -2.7433155e-09 -9.0753589e-09 -1.2317735e-08 -200.56578 0 229101 -200.56578 -200.56578 6.8090846e-09 6.9139602e-09 6.0716022e-09 7.4416913e-09 -200.56578 0 Loop time of 36.6129 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 = -200.563528015 -200.565777758 -200.565777758 Force two-norm initial, final = 0.516605 7.09763e-11 Force max component initial, final = 0.48281 3.01566e-11 Final line search alpha, max atom move = 1 3.01566e-11 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.234 | 33.234 | 33.234 | 0.0 | 90.77 Neigh | 1.0896 | 1.0896 | 1.0896 | 0.0 | 2.98 Comm | 0.68695 | 0.68695 | 0.68695 | 0.0 | 1.88 Output | 0.0004909 | 0.0004909 | 0.0004909 | 0.0 | 0.00 Modify | 0.0020182 | 0.0020182 | 0.0020182 | 0.0 | 0.01 Other | | 1.6 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74906 ave 74906 max 74906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74906 Ave neighs/atom = 645.741 Neighbor list builds = 104 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 : 229101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229101 -200.62075 -200.62075 -18.07471 6.2970575 38.452895 -98.974081 -200.62075 0 229200 -200.62224 -200.62224 -5.2472169 -11.426496 -4.4039299 0.088775275 -200.62224 0 229300 -200.62233 -200.62233 -0.84114411 0.51426731 -0.73679152 -2.3009081 -200.62233 0 229400 -200.62235 -200.62235 -0.028379293 0.50467592 0.26101275 -0.85082655 -200.62235 0 229500 -200.62235 -200.62235 -0.018610058 0.0096295299 -0.011644996 -0.05381471 -200.62235 0 229600 -200.62235 -200.62235 -0.058314214 -0.075653875 -0.072357419 -0.02693135 -200.62235 0 229700 -200.62235 -200.62235 0.0032468439 0.013830684 0.018180622 -0.022270774 -200.62235 0 229800 -200.62235 -200.62235 -0.034903959 -0.018854622 -0.066093962 -0.019763292 -200.62235 0 229900 -200.62235 -200.62235 -0.0040253261 0.00061294601 -0.013446587 0.00075766298 -200.62235 0 230000 -200.62235 -200.62235 -0.0074104604 -0.0023795203 -0.010192852 -0.0096590086 -200.62235 0 Loop time of 41.601 on 1 procs for 899 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 = -200.620749475 -200.622352046 -200.622352046 Force two-norm initial, final = 0.438091 6.05824e-05 Force max component initial, final = 0.400892 4.12722e-05 Final line search alpha, max atom move = 1 4.12722e-05 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.378 | 35.378 | 35.378 | 0.0 | 85.04 Neigh | 3.968 | 3.968 | 3.968 | 0.0 | 9.54 Comm | 0.72527 | 0.72527 | 0.72527 | 0.0 | 1.74 Output | 0.00044346 | 0.00044346 | 0.00044346 | 0.0 | 0.00 Modify | 0.038837 | 0.038837 | 0.038837 | 0.0 | 0.09 Other | | 1.491 | | | 3.58 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: 74922 ave 74922 max 74922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74922 Ave neighs/atom = 645.879 Neighbor list builds = 350 Dangerous builds = 254 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 230000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230000 -200.66416 -200.66416 -13.789995 -11.064324 44.210583 -74.516243 -200.66416 0 230100 -200.66509 -200.66509 -0.030955228 1.3744468 -1.6422143 0.17490181 -200.66509 0 230200 -200.6651 -200.6651 -0.29593832 -0.049512727 -0.24250599 -0.59579626 -200.6651 0 230300 -200.6651 -200.6651 0.031807773 0.024306822 -0.040938966 0.11205546 -200.6651 0 230400 -200.6651 -200.6651 0.027438857 -0.00091936731 0.029395646 0.053840291 -200.6651 0 230500 -200.6651 -200.6651 0.0038103791 0.0017215807 0.0017526281 0.0079569283 -200.6651 0 230600 -200.6651 -200.6651 -0.00052844229 -0.0011771073 -0.00044070124 3.2481691e-05 -200.6651 0 230700 -200.6651 -200.6651 -0.00016542099 2.3359876e-05 -8.0814635e-05 -0.00043880821 -200.6651 0 230800 -200.6651 -200.6651 -2.0571464e-08 1.7238258e-07 -1.5485515e-07 -7.9241822e-08 -200.6651 0 230900 -200.6651 -200.6651 -5.3413255e-08 -1.3021652e-08 -7.6485676e-08 -7.0732437e-08 -200.6651 0 231000 -200.6651 -200.6651 7.6999583e-10 1.8299341e-10 -2.4544238e-09 4.5814179e-09 -200.6651 0 231022 -200.6651 -200.6651 -5.3535032e-10 -7.0709032e-10 -8.4659539e-10 -5.2365243e-11 -200.6651 0 Loop time of 42.6276 on 1 procs for 1022 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 = -200.664163407 -200.665102078 -200.665102078 Force two-norm initial, final = 0.358829 4.77841e-12 Force max component initial, final = 0.301776 3.42733e-12 Final line search alpha, max atom move = 1 3.42733e-12 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.334 | 39.334 | 39.334 | 0.0 | 92.27 Neigh | 0.95551 | 0.95551 | 0.95551 | 0.0 | 2.24 Comm | 0.67682 | 0.67682 | 0.67682 | 0.0 | 1.59 Output | 0.00054979 | 0.00054979 | 0.00054979 | 0.0 | 0.00 Modify | 0.022858 | 0.022858 | 0.022858 | 0.0 | 0.05 Other | | 1.638 | | | 3.84 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: 74942 ave 74942 max 74942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74942 Ave neighs/atom = 646.052 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 : 231022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231022 -200.6918 -200.6918 -8.8580991 -28.371387 48.969356 -47.172266 -200.6918 0 231100 -200.6922 -200.6922 -0.52652194 -0.73611764 -0.24430579 -0.59914237 -200.6922 0 231200 -200.69221 -200.69221 -0.4349624 -0.43301839 -0.2101597 -0.66170911 -200.69221 0 231300 -200.69221 -200.69221 -0.45806556 -0.51254093 -0.60595134 -0.25570441 -200.69221 0 231400 -200.69221 -200.69221 -0.0025498042 0.027448158 -0.022134506 -0.012963065 -200.69221 0 231500 -200.69221 -200.69221 -0.00046316781 -0.00064610003 0.002618294 -0.0033616974 -200.69221 0 231600 -200.69221 -200.69221 -0.0010775188 -0.0061748766 0.00089704821 0.0020452721 -200.69221 0 231700 -200.69221 -200.69221 6.9014444e-05 0.00010256872 3.8471516e-05 6.6003099e-05 -200.69221 0 231768 -200.69221 -200.69221 -1.8977234e-07 5.8385703e-06 -8.6316723e-06 2.2237849e-06 -200.69221 0 Loop time of 30.8998 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 = linesearch alpha is zero Energy initial, next-to-last, final = -200.69179946 -200.692213303 -200.692213303 Force two-norm initial, final = 0.300822 1.69073e-07 Force max component initial, final = 0.198292 3.88243e-08 Final line search alpha, max atom move = 0.5 1.94122e-08 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.082 | 28.082 | 28.082 | 0.0 | 90.88 Neigh | 0.94242 | 0.94242 | 0.94242 | 0.0 | 3.05 Comm | 0.64938 | 0.64938 | 0.64938 | 0.0 | 2.10 Output | 0.00035858 | 0.00035858 | 0.00035858 | 0.0 | 0.00 Modify | 0.0017669 | 0.0017669 | 0.0017669 | 0.0 | 0.01 Other | | 1.224 | | | 3.96 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: 74894 ave 74894 max 74894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74894 Ave neighs/atom = 645.638 Neighbor list builds = 78 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 : 231768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231768 -200.70342 -200.70342 -3.645191 -44.035275 52.265819 -19.166117 -200.70342 0 231800 -200.70355 -200.70355 0.74073965 2.7315417 -1.4835657 0.9742429 -200.70355 0 231900 -200.70355 -200.70355 -0.019126856 -0.018726224 -0.084661581 0.046007237 -200.70355 0 232000 -200.70355 -200.70355 0.11091279 0.18244801 -0.024676459 0.17496682 -200.70355 0 232100 -200.70355 -200.70355 -0.048425355 0.0049618247 -0.12037403 -0.029863859 -200.70355 0 232200 -200.70355 -200.70355 0.014162491 0.0070044377 0.020375645 0.015107391 -200.70355 0 232300 -200.70355 -200.70355 -0.0014815913 0.0041597034 -0.0093349038 0.00073042654 -200.70355 0 232400 -200.70355 -200.70355 -9.8696661e-05 -8.6160822e-05 -3.8617636e-05 -0.00017131153 -200.70355 0 232500 -200.70355 -200.70355 1.6135416e-08 2.0644749e-07 4.3180364e-07 -5.8984488e-07 -200.70355 0 232515 -200.70355 -200.70355 -1.0422646e-07 -1.0661939e-07 -9.8155756e-08 -1.0790422e-07 -200.70355 0 Loop time of 30.2219 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 = linesearch alpha is zero Energy initial, next-to-last, final = -200.703423096 -200.703553547 -200.703553547 Force two-norm initial, final = 0.287898 3.82287e-09 Force max component initial, final = 0.211623 9.06078e-10 Final line search alpha, max atom move = 0.5 4.53039e-10 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.422 | 28.422 | 28.422 | 0.0 | 94.04 Neigh | 0.24405 | 0.24405 | 0.24405 | 0.0 | 0.81 Comm | 0.523 | 0.523 | 0.523 | 0.0 | 1.73 Output | 0.00046611 | 0.00046611 | 0.00046611 | 0.0 | 0.00 Modify | 0.0016813 | 0.0016813 | 0.0016813 | 0.0 | 0.01 Other | | 1.031 | | | 3.41 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: 74810 ave 74810 max 74810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74810 Ave neighs/atom = 644.914 Neighbor list builds = 25 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 : 232515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232515 -200.7006 -200.7006 1.1470109 -56.694283 54.108355 6.0269606 -200.7006 0 232600 -200.70069 -200.70069 -0.015669473 0.010824305 -0.00090664935 -0.056926076 -200.70069 0 232700 -200.70069 -200.70069 0.02378531 0.024145106 0.010730851 0.036479971 -200.70069 0 232800 -200.70069 -200.70069 -0.0023138039 -0.0029285675 -0.0019821385 -0.0020307058 -200.70069 0 232900 -200.70069 -200.70069 0.00014319253 0.00011658559 0.00015189632 0.00016109568 -200.70069 0 233000 -200.70069 -200.70069 -1.030641e-07 -4.1213531e-07 2.5335397e-07 -1.5041097e-07 -200.70069 0 233052 -200.70069 -200.70069 -5.1452739e-09 6.3100206e-08 -7.9240065e-08 7.040375e-10 -200.70069 0 Loop time of 21.6617 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 = -200.700603328 -200.7006932 -200.7006932 Force two-norm initial, final = 0.318321 5.28764e-10 Force max component initial, final = 0.229547 3.20725e-10 Final line search alpha, max atom move = 1 3.20725e-10 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.357 | 20.357 | 20.357 | 0.0 | 93.98 Neigh | 0.12512 | 0.12512 | 0.12512 | 0.0 | 0.58 Comm | 0.28358 | 0.28358 | 0.28358 | 0.0 | 1.31 Output | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.00 Modify | 0.021714 | 0.021714 | 0.021714 | 0.0 | 0.10 Other | | 0.8741 | | | 4.04 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: 74790 ave 74790 max 74790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74790 Ave neighs/atom = 644.741 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 : 233052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233052 -200.68235 -200.68235 5.7002782 -1.2474145 -12.842151 31.1904 -200.68235 0 233100 -200.68251 -200.68251 0.72967779 -0.033923134 -0.23993355 2.46289 -200.68251 0 233200 -200.68252 -200.68252 0.19451107 0.047235034 -0.10743362 0.6437318 -200.68252 0 233300 -200.68252 -200.68252 -0.094980008 -0.15020619 0.14332344 -0.27805727 -200.68252 0 233400 -200.68252 -200.68252 0.24407532 0.11826425 0.41512971 0.198832 -200.68252 0 233500 -200.68252 -200.68252 0.071013968 0.06510381 -0.013926427 0.16186452 -200.68252 0 233600 -200.68252 -200.68252 0.0019951471 0.0056956653 0.0023555915 -0.0020658155 -200.68252 0 233700 -200.68252 -200.68252 0.00036825297 0.00033039373 0.00023639199 0.00053797317 -200.68252 0 233758 -200.68252 -200.68252 4.2710195e-07 7.4502265e-07 2.9729431e-07 2.3898887e-07 -200.68252 0 Loop time of 28.5573 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.682354873 -200.682523266 -200.682523266 Force two-norm initial, final = 0.13913 2.10471e-07 Force max component initial, final = 0.126287 4.74433e-08 Final line search alpha, max atom move = 0.5 2.37216e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.641 | 26.641 | 26.641 | 0.0 | 93.29 Neigh | 0.29062 | 0.29062 | 0.29062 | 0.0 | 1.02 Comm | 0.39266 | 0.39266 | 0.39266 | 0.0 | 1.38 Output | 0.00037313 | 0.00037313 | 0.00037313 | 0.0 | 0.00 Modify | 0.0016623 | 0.0016623 | 0.0016623 | 0.0 | 0.01 Other | | 1.231 | | | 4.31 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: 74790 ave 74790 max 74790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74790 Ave neighs/atom = 644.741 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 : 233758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233758 -200.66452 -200.66452 5.9299017 -63.845654 49.661986 31.973373 -200.66452 0 233800 -200.66475 -200.66475 -1.0909217 -1.0282406 -1.9426871 -0.30183742 -200.66475 0 233900 -200.66477 -200.66477 -0.016269281 -0.015322479 -0.076281093 0.042795729 -200.66477 0 234000 -200.66477 -200.66477 0.032301402 0.085603696 0.1074683 -0.096167791 -200.66477 0 234100 -200.66477 -200.66477 0.0030725773 -0.010024977 0.043971419 -0.02472871 -200.66477 0 234200 -200.66477 -200.66477 -0.0020246664 0.0062725788 0.0024451756 -0.014791754 -200.66477 0 234284 -200.66477 -200.66477 -0.00034698064 -0.0012954393 -0.0010925068 0.0013470041 -200.66477 0 Loop time of 21.7574 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 = -200.664518008 -200.664767756 -200.664767756 Force two-norm initial, final = 0.353141 9.60904e-06 Force max component initial, final = 0.258517 5.45369e-06 Final line search alpha, max atom move = 1 5.45369e-06 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.89 | 19.89 | 19.89 | 0.0 | 91.42 Neigh | 0.59621 | 0.59621 | 0.59621 | 0.0 | 2.74 Comm | 0.31215 | 0.31215 | 0.31215 | 0.0 | 1.43 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.00 Modify | 0.0011888 | 0.0011888 | 0.0011888 | 0.0 | 0.01 Other | | 0.9573 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74414 ave 74414 max 74414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74414 Ave neighs/atom = 641.5 Neighbor list builds = 49 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 : 234284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234284 -200.63957 -200.63957 8.3257292 -66.718483 47.018605 44.677066 -200.63957 0 234300 -200.6399 -200.6399 -1.1782007 -0.65529791 -2.5505938 -0.32871027 -200.6399 0 234400 -200.63997 -200.63997 -0.33262569 -1.2530136 0.69573602 -0.44059954 -200.63997 0 234500 -200.63997 -200.63997 -0.15775118 -0.20016611 -0.10807898 -0.16500843 -200.63997 0 234600 -200.63997 -200.63997 0.033910541 0.093661841 0.04334867 -0.035278888 -200.63997 0 234700 -200.63997 -200.63997 -0.04168826 -0.043051648 -0.010753384 -0.071259747 -200.63997 0 234800 -200.63997 -200.63997 0.0054788809 -0.020614148 -0.0032210678 0.040271858 -200.63997 0 234900 -200.63997 -200.63997 -8.9209825e-05 0.00058406815 -0.0012006186 0.00034892098 -200.63997 0 235000 -200.63997 -200.63997 4.5640461e-06 -9.4503061e-05 8.8815979e-05 1.937922e-05 -200.63997 0 235033 -200.63997 -200.63997 1.8219044e-06 1.3391021e-05 2.0803504e-05 -2.8728812e-05 -200.63997 0 Loop time of 30.9231 on 1 procs for 749 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.639569917 -200.639966657 -200.639966657 Force two-norm initial, final = 0.378511 3.62647e-07 Force max component initial, final = 0.270162 1.16319e-07 Final line search alpha, max atom move = 0.5 5.81593e-08 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.395 | 28.395 | 28.395 | 0.0 | 91.83 Neigh | 0.77662 | 0.77662 | 0.77662 | 0.0 | 2.51 Comm | 0.46443 | 0.46443 | 0.46443 | 0.0 | 1.50 Output | 0.00046802 | 0.00046802 | 0.00046802 | 0.0 | 0.00 Modify | 0.0016818 | 0.0016818 | 0.0016818 | 0.0 | 0.01 Other | | 1.285 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74406 ave 74406 max 74406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74406 Ave neighs/atom = 641.431 Neighbor list builds = 66 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 235033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235033 -200.61145 -200.61145 9.3844789 -64.812669 42.390596 50.57551 -200.61145 0 235100 -200.61191 -200.61191 -0.71357169 1.0366293 -0.51811213 -2.6592323 -200.61191 0 235200 -200.61191 -200.61191 0.3450151 0.47990546 -0.040934743 0.59607459 -200.61191 0 235300 -200.61191 -200.61191 0.13815267 -0.098228201 0.10387381 0.40881239 -200.61191 0 235400 -200.61192 -200.61192 0.098333521 0.068418603 0.00025552342 0.22632644 -200.61192 0 235500 -200.61192 -200.61192 -0.032084898 -0.059266312 -0.10711415 0.070125772 -200.61192 0 235600 -200.61192 -200.61192 -0.0010309153 -0.014867575 -0.019020065 0.030794894 -200.61192 0 235700 -200.61192 -200.61192 -0.0010146997 0.0011124669 0.0011193217 -0.0052758877 -200.61192 0 235800 -200.61192 -200.61192 0.00019137481 0.00013064179 -2.5874163e-05 0.00046935681 -200.61192 0 235900 -200.61192 -200.61192 0.00072119425 0.00060283419 0.00072923667 0.00083151189 -200.61192 0 235939 -200.61192 -200.61192 -0.0001877229 -0.00022957319 -0.00011172447 -0.00022187104 -200.61192 0 Loop time of 37.1706 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 = -200.61144721 -200.611915912 -200.611915912 Force two-norm initial, final = 0.376784 2.04301e-06 Force max component initial, final = 0.262463 9.30095e-07 Final line search alpha, max atom move = 1 9.30095e-07 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.478 | 34.478 | 34.478 | 0.0 | 92.76 Neigh | 0.74897 | 0.74897 | 0.74897 | 0.0 | 2.01 Comm | 0.50511 | 0.50511 | 0.50511 | 0.0 | 1.36 Output | 0.00049472 | 0.00049472 | 0.00049472 | 0.0 | 0.00 Modify | 0.042917 | 0.042917 | 0.042917 | 0.0 | 0.12 Other | | 1.395 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74170 ave 74170 max 74170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74170 Ave neighs/atom = 639.397 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 : 235939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235939 -200.58366 -200.58366 9.1990696 -58.474032 36.207913 49.863328 -200.58366 0 236000 -200.58409 -200.58409 0.16414531 -0.020986113 0.13372085 0.37970119 -200.58409 0 236100 -200.5841 -200.5841 0.16686142 0.08195978 0.29624224 0.12238225 -200.5841 0 236200 -200.5841 -200.5841 0.0046241988 -0.011138471 -0.00014857523 0.025159642 -200.5841 0 236300 -200.5841 -200.5841 0.01222881 0.015465827 0.0070840599 0.014136544 -200.5841 0 236400 -200.5841 -200.5841 -0.0042987271 -0.0060370606 -0.0048191658 -0.0020399549 -200.5841 0 236500 -200.5841 -200.5841 0.0013893163 0.00087341198 0.0012150566 0.0020794803 -200.5841 0 236513 -200.5841 -200.5841 0.0038258141 0.0022800709 0.0053498209 0.0038475506 -200.5841 0 Loop time of 23.8182 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 = -200.583658426 -200.584100851 -200.584100851 Force two-norm initial, final = 0.346403 3.03481e-05 Force max component initial, final = 0.236812 2.16628e-05 Final line search alpha, max atom move = 1 2.16628e-05 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.238 | 22.238 | 22.238 | 0.0 | 93.37 Neigh | 0.50717 | 0.50717 | 0.50717 | 0.0 | 2.13 Comm | 0.2027 | 0.2027 | 0.2027 | 0.0 | 0.85 Output | 0.0003581 | 0.0003581 | 0.0003581 | 0.0 | 0.00 Modify | 0.0013211 | 0.0013211 | 0.0013211 | 0.0 | 0.01 Other | | 0.8682 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74166 ave 74166 max 74166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74166 Ave neighs/atom = 639.362 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 : 236513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236513 -200.55909 -200.55909 8.0775918 -49.378422 29.192774 44.418424 -200.55909 0 236600 -200.55943 -200.55943 0.44973422 2.440392 0.8146935 -1.9058829 -200.55943 0 236700 -200.55943 -200.55943 0.029689052 -0.043627691 0.17633622 -0.043641373 -200.55943 0 236800 -200.55943 -200.55943 0.0093966124 -0.080877674 0.057046667 0.052020845 -200.55943 0 236900 -200.55943 -200.55943 0.019355192 0.0087713945 0.05491029 -0.0056161071 -200.55943 0 237000 -200.55943 -200.55943 -0.0013324852 -0.0021376664 -0.0050612067 0.0032014174 -200.55943 0 237100 -200.55943 -200.55943 -0.00024785809 0.00214712 -0.0006241072 -0.002266587 -200.55943 0 237200 -200.55943 -200.55943 0.00014204467 0.00024633391 -0.00019337542 0.00037317551 -200.55943 0 237300 -200.55943 -200.55943 9.5430772e-05 0.00016832731 4.8910484e-05 6.9054527e-05 -200.55943 0 237400 -200.55943 -200.55943 -1.599758e-05 -1.5154003e-05 -2.8400263e-05 -4.4384734e-06 -200.55943 0 237500 -200.55943 -200.55943 3.6372032e-06 3.2946489e-06 4.178213e-06 3.4387477e-06 -200.55943 0 237600 -200.55943 -200.55943 2.3876449e-09 -7.5322962e-09 4.5681273e-09 1.0127104e-08 -200.55943 0 237700 -200.55943 -200.55943 -8.6480289e-09 -1.6000908e-08 -5.7112299e-09 -4.2319489e-09 -200.55943 0 237742 -200.55943 -200.55943 -1.0924698e-09 -2.6981481e-10 -2.3668985e-09 -6.4069614e-10 -200.55943 0 Loop time of 50.3249 on 1 procs for 1229 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.559092421 -200.559430665 -200.559430665 Force two-norm initial, final = 0.296013 1.00904e-11 Force max component initial, final = 0.19999 9.58534e-12 Final line search alpha, max atom move = 1 9.58534e-12 Iterations, force evaluations = 1229 2457 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.637 | 46.637 | 46.637 | 0.0 | 92.67 Neigh | 0.47011 | 0.47011 | 0.47011 | 0.0 | 0.93 Comm | 1.096 | 1.096 | 1.096 | 0.0 | 2.18 Output | 0.00066781 | 0.00066781 | 0.00066781 | 0.0 | 0.00 Modify | 0.0027795 | 0.0027795 | 0.0027795 | 0.0 | 0.01 Other | | 2.119 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74182 ave 74182 max 74182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74182 Ave neighs/atom = 639.5 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 : 237742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237742 -200.53995 -200.53995 6.5873343 -36.713778 21.353384 35.122398 -200.53995 0 237800 -200.54015 -200.54015 0.5582163 0.12902089 1.3784164 0.16721164 -200.54015 0 237900 -200.54016 -200.54016 -0.19435892 0.0045882389 0.11867252 -0.7063375 -200.54016 0 238000 -200.54016 -200.54016 0.065970352 -0.049408671 0.084443831 0.1628759 -200.54016 0 238100 -200.54016 -200.54016 -0.028424773 -0.039483068 -0.024937411 -0.020853841 -200.54016 0 238200 -200.54016 -200.54016 0.03211883 -0.012483961 0.034390748 0.074449704 -200.54016 0 238300 -200.54016 -200.54016 0.0014964203 0.0019595948 0.00029870486 0.0022309613 -200.54016 0 238400 -200.54016 -200.54016 1.5973343e-05 1.9779621e-05 4.0843156e-05 -1.270275e-05 -200.54016 0 238500 -200.54016 -200.54016 -5.4279202e-07 -3.8703856e-07 -4.8269903e-07 -7.5863847e-07 -200.54016 0 238600 -200.54016 -200.54016 6.6366181e-08 5.2203081e-08 -4.0393439e-09 1.509348e-07 -200.54016 0 238700 -200.54016 -200.54016 -8.8705458e-08 8.4471395e-08 -1.2191956e-07 -2.2866821e-07 -200.54016 0 238780 -200.54016 -200.54016 -1.4506724e-09 -4.2408612e-09 1.1927782e-09 -1.3039344e-09 -200.54016 0 Loop time of 42.4614 on 1 procs for 1038 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.539952229 -200.54015736 -200.54015736 Force two-norm initial, final = 0.224986 1.89253e-11 Force max component initial, final = 0.148707 1.71817e-11 Final line search alpha, max atom move = 1 1.71817e-11 Iterations, force evaluations = 1038 2075 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.52 | 39.52 | 39.52 | 0.0 | 93.07 Neigh | 0.42947 | 0.42947 | 0.42947 | 0.0 | 1.01 Comm | 0.79432 | 0.79432 | 0.79432 | 0.0 | 1.87 Output | 0.00058103 | 0.00058103 | 0.00058103 | 0.0 | 0.00 Modify | 0.0023847 | 0.0023847 | 0.0023847 | 0.0 | 0.01 Other | | 1.715 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74150 ave 74150 max 74150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74150 Ave neighs/atom = 639.224 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 : 238780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238780 -200.52778 -200.52778 4.2558206 -22.688522 12.930066 22.525918 -200.52778 0 238800 -200.52785 -200.52785 -0.18288291 -0.4516287 -0.47130419 0.37428418 -200.52785 0 238900 -200.52786 -200.52786 0.0034403041 0.054779846 -0.035666911 -0.0087920235 -200.52786 0 239000 -200.52786 -200.52786 0.050091077 0.042862336 0.1139239 -0.0065130009 -200.52786 0 239100 -200.52786 -200.52786 -0.00098482605 0.033682659 0.010710909 -0.047348046 -200.52786 0 239200 -200.52786 -200.52786 -0.02669953 -0.029215678 -0.029228542 -0.02165437 -200.52786 0 239300 -200.52786 -200.52786 -0.0079817186 -0.01217175 -0.024293814 0.012520409 -200.52786 0 239400 -200.52786 -200.52786 -0.021876937 -0.015177955 -0.022779519 -0.027673337 -200.52786 0 239500 -200.52786 -200.52786 -0.026773583 -0.012895696 -0.014874061 -0.052550991 -200.52786 0 239600 -200.52786 -200.52786 -0.004843865 -0.00093106998 -0.0061091803 -0.0074913446 -200.52786 0 239700 -200.52786 -200.52786 2.396945e-05 -0.00013089537 2.7993482e-05 0.00017481023 -200.52786 0 239800 -200.52786 -200.52786 -1.1401593e-05 6.6380542e-06 -9.4502361e-06 -3.1392597e-05 -200.52786 0 239900 -200.52786 -200.52786 1.0881257e-08 1.1272622e-07 -6.8704909e-08 -1.1377537e-08 -200.52786 0 239956 -200.52786 -200.52786 1.7302949e-07 6.4758587e-07 -4.180671e-07 2.8956971e-07 -200.52786 0 Loop time of 47.7623 on 1 procs for 1176 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.52777966 -200.527864295 -200.527864295 Force two-norm initial, final = 0.140855 3.37513e-09 Force max component initial, final = 0.0919037 2.62357e-09 Final line search alpha, max atom move = 1 2.62357e-09 Iterations, force evaluations = 1176 2350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.612 | 44.612 | 44.612 | 0.0 | 93.40 Neigh | 0.23868 | 0.23868 | 0.23868 | 0.0 | 0.50 Comm | 0.72082 | 0.72082 | 0.72082 | 0.0 | 1.51 Output | 0.00066185 | 0.00066185 | 0.00066185 | 0.0 | 0.00 Modify | 0.0027082 | 0.0027082 | 0.0027082 | 0.0 | 0.01 Other | | 2.187 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74126 ave 74126 max 74126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74126 Ave neighs/atom = 639.017 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 : 239956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239956 -200.52349 -200.52349 1.2998652 -8.2419482 4.4374993 7.7040444 -200.52349 0 240000 -200.5235 -200.5235 -0.09584349 -0.26902247 -0.060138146 0.041630142 -200.5235 0 240100 -200.5235 -200.5235 0.17232554 0.28901899 0.12322138 0.10473625 -200.5235 0 240200 -200.5235 -200.5235 -0.0095788695 -0.14802324 -0.019223419 0.13851005 -200.5235 0 240300 -200.5235 -200.5235 -0.10361144 -0.09641093 -0.014391728 -0.20003166 -200.5235 0 240400 -200.5235 -200.5235 -0.008083299 -0.014224079 -0.013179344 0.0031535267 -200.5235 0 240500 -200.5235 -200.5235 0.022131562 0.029282469 0.02857497 0.0085372456 -200.5235 0 240600 -200.5235 -200.5235 0.010471402 0.019745754 0.017894321 -0.00622587 -200.5235 0 240700 -200.5235 -200.5235 0.00068305729 0.004898075 0.0017712773 -0.0046201804 -200.5235 0 240800 -200.5235 -200.5235 0.0055157562 -0.0033129635 0.004910957 0.014949275 -200.5235 0 240900 -200.5235 -200.5235 -0.0002106878 -0.0013146495 0.0015057264 -0.00082314038 -200.5235 0 241000 -200.5235 -200.5235 0.00016685259 0.0012658883 -0.010175852 0.0094105212 -200.5235 0 241100 -200.5235 -200.5235 9.2021896e-05 0.00025273665 0.00026241431 -0.00023908527 -200.5235 0 241200 -200.5235 -200.5235 -1.9164068e-06 -3.5176547e-06 -1.8851918e-07 -2.0430464e-06 -200.5235 0 241294 -200.5235 -200.5235 -8.3920005e-08 -7.7186168e-08 -7.3334561e-08 -1.0123928e-07 -200.5235 0 Loop time of 54.2087 on 1 procs for 1338 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.523486359 -200.523499271 -200.523499271 Force two-norm initial, final = 0.049625 5.96409e-10 Force max component initial, final = 0.0333868 4.10097e-10 Final line search alpha, max atom move = 1 4.10097e-10 Iterations, force evaluations = 1338 2676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.141 | 51.141 | 51.141 | 0.0 | 94.34 Neigh | 0.07662 | 0.07662 | 0.07662 | 0.0 | 0.14 Comm | 0.78886 | 0.78886 | 0.78886 | 0.0 | 1.46 Output | 0.0007143 | 0.0007143 | 0.0007143 | 0.0 | 0.00 Modify | 0.064325 | 0.064325 | 0.064325 | 0.0 | 0.12 Other | | 2.138 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74158 ave 74158 max 74158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74158 Ave neighs/atom = 639.293 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 : 241294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241294 -200.52735 -200.52735 -1.0082783 7.2211165 -3.8845785 -6.3613731 -200.52735 0 241300 -200.52736 -200.52736 0.0357997 0.59968503 0.071785399 -0.56407133 -200.52736 0 241400 -200.52736 -200.52736 0.22510436 0.40246747 0.0087241042 0.26412151 -200.52736 0 241500 -200.52736 -200.52736 -0.020647752 -0.033470833 0.040677371 -0.069149793 -200.52736 0 241600 -200.52736 -200.52736 0.018096008 0.015138427 0.0311406 0.0080089981 -200.52736 0 241685 -200.52736 -200.52736 -0.0037812255 -0.0018966651 -0.0016983314 -0.00774868 -200.52736 0 Loop time of 15.9561 on 1 procs for 391 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.5273489 -200.527358869 -200.527358869 Force two-norm initial, final = 0.0425185 4.34794e-05 Force max component initial, final = 0.0292519 3.13894e-05 Final line search alpha, max atom move = 1 3.13894e-05 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.953 | 14.953 | 14.953 | 0.0 | 93.71 Neigh | 0.11375 | 0.11375 | 0.11375 | 0.0 | 0.71 Comm | 0.24742 | 0.24742 | 0.24742 | 0.0 | 1.55 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.00 Modify | 0.00091863 | 0.00091863 | 0.00091863 | 0.0 | 0.01 Other | | 0.6412 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74166 ave 74166 max 74166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74166 Ave neighs/atom = 639.362 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 : 241685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241685 -200.5391 -200.5391 -3.8727138 21.648655 -12.244051 -21.022745 -200.5391 0 241700 -200.53916 -200.53916 -7.1230576 -7.4840518 -12.056943 -1.8281784 -200.53916 0 241800 -200.53917 -200.53917 -0.11682107 -0.15261795 -0.1442796 -0.053565655 -200.53917 0 241900 -200.53917 -200.53917 -0.017295289 0.12023874 0.096899523 -0.26902413 -200.53917 0 242000 -200.53917 -200.53917 0.016755009 -0.093874 -0.068368894 0.21250792 -200.53917 0 242100 -200.53917 -200.53917 -0.043369465 -0.020637633 -0.071417749 -0.038053014 -200.53917 0 242200 -200.53917 -200.53917 -0.0011722515 -0.0012318622 -0.0020377063 -0.00024718602 -200.53917 0 242300 -200.53917 -200.53917 -8.2369094e-05 -0.00013776385 -5.4435648e-05 -5.4907788e-05 -200.53917 0 242400 -200.53917 -200.53917 1.568223e-06 8.164888e-06 -5.3420349e-06 1.8818159e-06 -200.53917 0 242500 -200.53917 -200.53917 -8.6696982e-09 -7.9894101e-09 -9.4190308e-09 -8.6006539e-09 -200.53917 0 242600 -200.53917 -200.53917 -9.0589087e-11 9.0818239e-10 -6.8149092e-10 -4.9845873e-10 -200.53917 0 242615 -200.53917 -200.53917 -1.1117384e-09 -1.4830923e-09 -1.9467254e-09 9.4602339e-11 -200.53917 0 Loop time of 37.9835 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 = -200.53909892 -200.5391747 -200.5391747 Force two-norm initial, final = 0.133016 1.02534e-11 Force max component initial, final = 0.0876953 7.88614e-12 Final line search alpha, max atom move = 1 7.88614e-12 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.377 | 35.377 | 35.377 | 0.0 | 93.14 Neigh | 0.33251 | 0.33251 | 0.33251 | 0.0 | 0.88 Comm | 0.66232 | 0.66232 | 0.66232 | 0.0 | 1.74 Output | 0.00056291 | 0.00056291 | 0.00056291 | 0.0 | 0.00 Modify | 0.043039 | 0.043039 | 0.043039 | 0.0 | 0.11 Other | | 1.568 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9371 ave 9371 max 9371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74146 ave 74146 max 74146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74146 Ave neighs/atom = 639.19 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 242615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242615 -200.55785 -200.55785 -6.3022984 35.066284 -20.507763 -33.465416 -200.55785 0 242700 -200.55803 -200.55803 -0.45858825 -0.8161067 0.25961834 -0.8192764 -200.55803 0 242800 -200.55804 -200.55804 0.92424811 0.81350135 1.5041453 0.45509763 -200.55804 0 242900 -200.55804 -200.55804 -0.37640435 -0.49198058 0.02533509 -0.66256755 -200.55804 0 243000 -200.55804 -200.55804 0.0039990208 0.0063786539 -0.035597725 0.041216133 -200.55804 0 243100 -200.55804 -200.55804 -0.024055542 0.024157644 -0.041672658 -0.054651613 -200.55804 0 243200 -200.55804 -200.55804 -0.035281242 -0.037353851 -0.039106983 -0.029382893 -200.55804 0 243300 -200.55804 -200.55804 0.001709236 -0.0013092236 0.0029774485 0.0034594831 -200.55804 0 243400 -200.55804 -200.55804 0.00040879982 0.00016842188 0.00038636528 0.0006716123 -200.55804 0 243468 -200.55804 -200.55804 4.1036828e-06 2.981322e-05 -8.5516085e-05 6.8013913e-05 -200.55804 0 Loop time of 35.0798 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 = -200.557848524 -200.558039779 -200.558039779 Force two-norm initial, final = 0.21488 4.60308e-07 Force max component initial, final = 0.142043 3.4642e-07 Final line search alpha, max atom move = 1 3.4642e-07 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.667 | 32.667 | 32.667 | 0.0 | 93.12 Neigh | 0.50652 | 0.50652 | 0.50652 | 0.0 | 1.44 Comm | 0.63079 | 0.63079 | 0.63079 | 0.0 | 1.80 Output | 0.00044107 | 0.00044107 | 0.00044107 | 0.0 | 0.00 Modify | 0.0019376 | 0.0019376 | 0.0019376 | 0.0 | 0.01 Other | | 1.273 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74126 ave 74126 max 74126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74126 Ave neighs/atom = 639.017 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 : 243468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243468 -200.58209 -200.58209 -8.0167995 46.99779 -28.122628 -42.925561 -200.58209 0 243500 -200.58238 -200.58238 0.46562171 -0.13407248 0.41622056 1.114717 -200.58238 0 243600 -200.5824 -200.5824 0.17545287 0.92305058 -0.5930523 0.19636033 -200.5824 0 243700 -200.58241 -200.58241 0.015266471 -0.050673762 -0.40706961 0.50354279 -200.58241 0 243800 -200.58241 -200.58241 0.15992194 -0.51365961 0.37714926 0.61627617 -200.58241 0 243900 -200.58241 -200.58241 0.0060750851 -0.011522459 0.00068131305 0.029066401 -200.58241 0 244000 -200.58241 -200.58241 0.016390049 0.015716817 0.014460429 0.018992901 -200.58241 0 244100 -200.58241 -200.58241 -8.2488269e-05 0.00025207585 0.00021384767 -0.00071338833 -200.58241 0 244200 -200.58241 -200.58241 -0.00030765797 -0.00093656668 -0.00087197195 0.00088556473 -200.58241 0 244300 -200.58241 -200.58241 -4.1951627e-07 -1.6094336e-06 7.8026425e-07 -4.293795e-07 -200.58241 0 244400 -200.58241 -200.58241 -1.3757511e-07 -1.0723704e-07 -1.1701957e-07 -1.8846873e-07 -200.58241 0 244495 -200.58241 -200.58241 -8.4421039e-09 -1.7342893e-08 -8.6492647e-09 6.6584598e-10 -200.58241 0 Loop time of 42.1763 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 = -200.582089682 -200.582411542 -200.582411542 Force two-norm initial, final = 0.283957 7.88635e-11 Force max component initial, final = 0.190363 7.02235e-11 Final line search alpha, max atom move = 1 7.02235e-11 Iterations, force evaluations = 1027 2053 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.968 | 38.968 | 38.968 | 0.0 | 92.39 Neigh | 0.50312 | 0.50312 | 0.50312 | 0.0 | 1.19 Comm | 0.75227 | 0.75227 | 0.75227 | 0.0 | 1.78 Output | 0.020967 | 0.020967 | 0.020967 | 0.0 | 0.05 Modify | 0.0024261 | 0.0024261 | 0.0024261 | 0.0 | 0.01 Other | | 1.93 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74110 ave 74110 max 74110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74110 Ave neighs/atom = 638.879 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 : 244495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244495 -200.60965 -200.60965 -9.0720456 56.356693 -34.933782 -48.639048 -200.60965 0 244500 -200.60992 -200.60992 11.940417 -14.417632 40.887907 9.3509748 -200.60992 0 244600 -200.61007 -200.61007 -0.6068875 -0.94354064 -0.42381454 -0.45330732 -200.61007 0 244700 -200.61008 -200.61008 0.6194054 0.40564268 0.47287261 0.97970089 -200.61008 0 244800 -200.61008 -200.61008 -0.21145429 -0.2755449 -0.042020491 -0.31679748 -200.61008 0 244900 -200.61008 -200.61008 -0.095545106 -0.190165 -0.098624276 0.0021539584 -200.61008 0 245000 -200.61008 -200.61008 0.061987116 0.053659804 0.1198557 0.012445847 -200.61008 0 245100 -200.61008 -200.61008 -0.040069884 -0.041203857 -0.016388667 -0.062617127 -200.61008 0 245200 -200.61008 -200.61008 -0.0001862751 -0.00023965726 -0.00017343427 -0.00014573377 -200.61008 0 245300 -200.61008 -200.61008 0.00030076577 -0.0011552215 -0.001846556 0.0039040748 -200.61008 0 245400 -200.61008 -200.61008 -0.00010710905 -6.8926278e-05 -3.9296756e-05 -0.00021310413 -200.61008 0 245500 -200.61008 -200.61008 0.00023239469 0.00019267775 0.00022359506 0.00028091126 -200.61008 0 245600 -200.61008 -200.61008 1.4537161e-07 -1.0732617e-05 1.1938308e-05 -7.6957574e-07 -200.61008 0 245700 -200.61008 -200.61008 3.6036429e-09 2.911828e-09 5.9677036e-09 1.9313969e-09 -200.61008 0 245800 -200.61008 -200.61008 -8.888768e-09 -2.3272689e-08 1.7360028e-11 -3.4109747e-09 -200.61008 0 245829 -200.61008 -200.61008 3.4533601e-09 6.385324e-09 3.2873704e-09 6.8738608e-10 -200.61008 0 Loop time of 54.7398 on 1 procs for 1334 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.609654012 -200.610079292 -200.610079292 Force two-norm initial, final = 0.335332 2.93494e-11 Force max component initial, final = 0.228254 2.58512e-11 Final line search alpha, max atom move = 1 2.58512e-11 Iterations, force evaluations = 1334 2668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.594 | 50.594 | 50.594 | 0.0 | 92.43 Neigh | 0.77903 | 0.77903 | 0.77903 | 0.0 | 1.42 Comm | 1.0575 | 1.0575 | 1.0575 | 0.0 | 1.93 Output | 0.021109 | 0.021109 | 0.021109 | 0.0 | 0.04 Modify | 0.0031865 | 0.0031865 | 0.0031865 | 0.0 | 0.01 Other | | 2.285 | | | 4.17 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: 74138 ave 74138 max 74138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74138 Ave neighs/atom = 639.121 Neighbor list builds = 66 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 245829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245829 -200.63772 -200.63772 -9.3416541 62.359807 -41.057479 -49.327291 -200.63772 0 245900 -200.63818 -200.63818 0.19503108 -0.0088590508 0.61728632 -0.023334027 -200.63818 0 246000 -200.63818 -200.63818 0.064548151 0.11538177 0.029893792 0.048368888 -200.63818 0 246100 -200.63818 -200.63818 0.035411898 0.014834042 0.010015895 0.081385756 -200.63818 0 246200 -200.63818 -200.63818 -0.039821141 -0.025283897 -0.055730039 -0.038449487 -200.63818 0 246300 -200.63818 -200.63818 0.0085266779 0.0069710001 0.016522034 0.0020869999 -200.63818 0 246400 -200.63818 -200.63818 0.0051263149 0.0082870432 0.013022123 -0.0059302216 -200.63818 0 246500 -200.63818 -200.63818 -0.015046117 -0.020338611 -0.018090366 -0.0067093731 -200.63818 0 246600 -200.63818 -200.63818 0.00086960776 0.0029336715 0.0028171903 -0.0031420386 -200.63818 0 246697 -200.63818 -200.63818 0.0003498242 0.00089778505 0.0010394473 -0.00088775975 -200.63818 0 Loop time of 35.5706 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 = -200.6377245 -200.638182341 -200.638182341 Force two-norm initial, final = 0.364563 1.06284e-05 Force max component initial, final = 0.25255 4.21042e-06 Final line search alpha, max atom move = 1 4.21042e-06 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.872 | 32.872 | 32.872 | 0.0 | 92.41 Neigh | 0.45391 | 0.45391 | 0.45391 | 0.0 | 1.28 Comm | 0.6331 | 0.6331 | 0.6331 | 0.0 | 1.78 Output | 0.00044227 | 0.00044227 | 0.00044227 | 0.0 | 0.00 Modify | 0.018374 | 0.018374 | 0.018374 | 0.0 | 0.05 Other | | 1.592 | | | 4.48 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: 74330 ave 74330 max 74330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74330 Ave neighs/atom = 640.776 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 : 246697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246697 -200.66288 -200.66288 -8.1166442 64.952158 -45.44861 -43.85348 -200.66288 0 246700 -200.66299 -200.66299 2.4674755 1.493894 11.590887 -5.6823541 -200.66299 0 246800 -200.66327 -200.66327 0.075112062 -0.074915152 -0.12761537 0.4278667 -200.66327 0 246900 -200.66327 -200.66327 -0.023838642 0.072242664 -0.054785289 -0.0889733 -200.66327 0 247000 -200.66327 -200.66327 0.059138356 -0.026150966 0.059358309 0.14420772 -200.66327 0 247100 -200.66327 -200.66327 0.00023857814 0.0018433065 0.0012947539 -0.002422326 -200.66327 0 247200 -200.66327 -200.66327 -0.00064088248 0.00070826738 -0.0031203647 0.00048944994 -200.66327 0 247300 -200.66327 -200.66327 -0.0003927573 -0.00032502169 -0.0013965768 0.00054332654 -200.66327 0 247400 -200.66327 -200.66327 -0.0019738998 -0.0023190582 -0.0022234686 -0.0013791724 -200.66327 0 247500 -200.66327 -200.66327 -0.00091061075 -0.00066782401 -0.0011385954 -0.00092541286 -200.66327 0 247600 -200.66327 -200.66327 -6.3668623e-05 0.00076428706 0.00035684313 -0.0013121361 -200.66327 0 247658 -200.66327 -200.66327 3.788778e-05 0.00016129829 -4.6085897e-06 -4.3026357e-05 -200.66327 0 Loop time of 39.4249 on 1 procs for 961 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.66288251 -200.663274309 -200.663274309 Force two-norm initial, final = 0.368581 1.21784e-06 Force max component initial, final = 0.263029 6.52886e-07 Final line search alpha, max atom move = 1 6.52886e-07 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.89 | 36.89 | 36.89 | 0.0 | 93.57 Neigh | 0.50642 | 0.50642 | 0.50642 | 0.0 | 1.28 Comm | 0.71687 | 0.71687 | 0.71687 | 0.0 | 1.82 Output | 0.00055718 | 0.00055718 | 0.00055718 | 0.0 | 0.00 Modify | 0.0022357 | 0.0022357 | 0.0022357 | 0.0 | 0.01 Other | | 1.309 | | | 3.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74334 ave 74334 max 74334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74334 Ave neighs/atom = 640.81 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 247658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247658 -200.68131 -200.68131 -5.7686281 63.265937 -48.594785 -31.977036 -200.68131 0 247700 -200.68154 -200.68154 0.30295196 -0.086122027 0.089678937 0.90529897 -200.68154 0 247800 -200.68156 -200.68156 0.15388882 0.05040296 0.25918951 0.152074 -200.68156 0 247900 -200.68156 -200.68156 0.044416793 0.10670048 -0.072314941 0.098864838 -200.68156 0 248000 -200.68156 -200.68156 0.074726349 0.12933389 0.036318412 0.058526749 -200.68156 0 248100 -200.68156 -200.68156 -0.0047286524 -0.0034936351 -0.013814949 0.0031226271 -200.68156 0 248200 -200.68156 -200.68156 -0.003727242 -0.0041215237 -0.0061389086 -0.00092129368 -200.68156 0 248300 -200.68156 -200.68156 0.0011788434 0.0027609226 0.0020794584 -0.0013038509 -200.68156 0 248400 -200.68156 -200.68156 -9.4542434e-07 4.2914559e-06 -0.00030312624 0.00029599851 -200.68156 0 248416 -200.68156 -200.68156 1.091662e-07 -1.8063502e-06 7.4247437e-06 -5.2908949e-06 -200.68156 0 Loop time of 31.0514 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 = linesearch alpha is zero Energy initial, next-to-last, final = -200.68130632 -200.681559717 -200.681559717 Force two-norm initial, final = 0.348996 1.81181e-07 Force max component initial, final = 0.256183 4.36114e-08 Final line search alpha, max atom move = 0.5 2.18057e-08 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.83 | 28.83 | 28.83 | 0.0 | 92.84 Neigh | 0.46377 | 0.46377 | 0.46377 | 0.0 | 1.49 Comm | 0.57154 | 0.57154 | 0.57154 | 0.0 | 1.84 Output | 0.0004313 | 0.0004313 | 0.0004313 | 0.0 | 0.00 Modify | 0.022112 | 0.022112 | 0.022112 | 0.0 | 0.07 Other | | 1.164 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74718 ave 74718 max 74718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74718 Ave neighs/atom = 644.121 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 : 248416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248416 -200.68919 -200.68919 -2.4861982 56.236322 -49.965963 -13.728953 -200.68919 0 248500 -200.6893 -200.6893 -0.27097502 -0.60920211 -0.26680439 0.063081428 -200.6893 0 248600 -200.6893 -200.6893 -0.060714328 -0.083038897 -0.015530508 -0.083573578 -200.6893 0 248700 -200.6893 -200.6893 -0.047103586 -0.061635557 -0.0037006047 -0.075974597 -200.6893 0 248800 -200.6893 -200.6893 0.00040807477 -0.0010668245 -0.0016918879 0.0039829367 -200.6893 0 248900 -200.6893 -200.6893 2.814902e-06 4.1027569e-06 3.1066669e-06 1.2352823e-06 -200.6893 0 249000 -200.6893 -200.6893 -4.9124933e-07 -4.7710771e-07 -4.8638916e-07 -5.1025113e-07 -200.6893 0 249100 -200.6893 -200.6893 7.8657843e-10 5.2908002e-10 9.7035903e-10 8.6029624e-10 -200.6893 0 249189 -200.6893 -200.6893 3.2949115e-10 7.4511837e-10 2.4168392e-10 1.6711522e-12 -200.6893 0 Loop time of 31.3441 on 1 procs for 773 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.689185761 -200.689296283 -200.689296283 Force two-norm initial, final = 0.309872 3.29974e-12 Force max component initial, final = 0.227707 3.01593e-12 Final line search alpha, max atom move = 1 3.01593e-12 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.445 | 29.445 | 29.445 | 0.0 | 93.94 Neigh | 0.14626 | 0.14626 | 0.14626 | 0.0 | 0.47 Comm | 0.50843 | 0.50843 | 0.50843 | 0.0 | 1.62 Output | 0.00039315 | 0.00039315 | 0.00039315 | 0.0 | 0.00 Modify | 0.022163 | 0.022163 | 0.022163 | 0.0 | 0.07 Other | | 1.222 | | | 3.90 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: 74742 ave 74742 max 74742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74742 Ave neighs/atom = 644.328 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 : 249189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249189 -200.68328 -200.68328 2.033969 45.168235 -49.316737 10.250409 -200.68328 0 249200 -200.68336 -200.68336 -0.48264215 -0.72411204 -0.47659491 -0.2472195 -200.68336 0 249300 -200.68336 -200.68336 -0.028524014 -0.51168926 0.32813672 0.097980502 -200.68336 0 249400 -200.68336 -200.68336 -0.093478492 -0.095902881 -0.11614526 -0.068387337 -200.68336 0 249500 -200.68336 -200.68336 0.10730526 0.11346138 0.079088366 0.12936604 -200.68336 0 249600 -200.68336 -200.68336 0.0065156913 0.010832202 -0.017913968 0.02662884 -200.68336 0 249700 -200.68336 -200.68336 0.00023020316 0.00043507921 -0.00014660223 0.00040213249 -200.68336 0 249800 -200.68336 -200.68336 1.3166685e-05 5.4218487e-06 1.3022731e-05 2.1055477e-05 -200.68336 0 249900 -200.68336 -200.68336 2.3256272e-06 2.3254399e-06 2.3540465e-06 2.2973953e-06 -200.68336 0 250000 -200.68336 -200.68336 -3.6193603e-09 5.9862881e-09 8.300654e-10 -1.7674434e-08 -200.68336 0 250100 -200.68336 -200.68336 -4.3318014e-08 -5.7844459e-08 -3.342066e-08 -3.8688923e-08 -200.68336 0 250101 -200.68336 -200.68336 5.1574298e-09 -1.4703793e-08 4.3731524e-08 -1.3555441e-08 -200.68336 0 Loop time of 36.8689 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 = -200.683282937 -200.683364972 -200.683364972 Force two-norm initial, final = 0.274138 1.98223e-10 Force max component initial, final = 0.199685 1.77127e-10 Final line search alpha, max atom move = 1 1.77127e-10 Iterations, force evaluations = 912 1823 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.675 | 34.675 | 34.675 | 0.0 | 94.05 Neigh | 0.14597 | 0.14597 | 0.14597 | 0.0 | 0.40 Comm | 0.77664 | 0.77664 | 0.77664 | 0.0 | 2.11 Output | 0.00058675 | 0.00058675 | 0.00058675 | 0.0 | 0.00 Modify | 0.022396 | 0.022396 | 0.022396 | 0.0 | 0.06 Other | | 1.248 | | | 3.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74834 ave 74834 max 74834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74834 Ave neighs/atom = 645.121 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 : 250101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250101 -200.66159 -200.66159 7.2354262 30.305627 -46.762371 38.163022 -200.66159 0 250200 -200.66186 -200.66186 0.1871909 -0.25505197 0.11421947 0.70240521 -200.66186 0 250300 -200.66186 -200.66186 0.00073800053 0.14149976 -0.13693161 -0.0023541427 -200.66186 0 250400 -200.66186 -200.66186 0.0118008 0.018004029 0.070371282 -0.052972912 -200.66186 0 250500 -200.66187 -200.66187 -0.16939835 -0.20394628 -0.25214026 -0.052108507 -200.66187 0 250600 -200.66187 -200.66187 0.0080235253 -0.010037059 -0.032456354 0.066563989 -200.66187 0 250700 -200.66187 -200.66187 0.00011963147 0.00033796963 -0.0002970892 0.00031801398 -200.66187 0 250800 -200.66187 -200.66187 9.4038497e-06 1.9544242e-05 1.8975071e-05 -1.0307765e-05 -200.66187 0 250900 -200.66187 -200.66187 -5.8048436e-09 -1.8989014e-08 1.446058e-10 1.4298777e-09 -200.66187 0 251000 -200.66187 -200.66187 -9.6141664e-10 -1.188363e-09 -1.1825236e-09 -5.1336334e-10 -200.66187 0 251100 -200.66187 -200.66187 3.3796031e-10 9.1898114e-10 -3.7430522e-10 4.69205e-10 -200.66187 0 251118 -200.66187 -200.66187 -1.0181199e-10 2.344546e-11 -6.0188645e-10 2.7300501e-10 -200.66187 0 Loop time of 42.0428 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 = -200.661585579 -200.661865101 -200.661865101 Force two-norm initial, final = 0.275301 2.76306e-12 Force max component initial, final = 0.189345 2.43791e-12 Final line search alpha, max atom move = 1 2.43791e-12 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.734 | 38.734 | 38.734 | 0.0 | 92.13 Neigh | 0.93642 | 0.93642 | 0.93642 | 0.0 | 2.23 Comm | 0.80099 | 0.80099 | 0.80099 | 0.0 | 1.91 Output | 0.00053644 | 0.00053644 | 0.00053644 | 0.0 | 0.00 Modify | 0.022717 | 0.022717 | 0.022717 | 0.0 | 0.05 Other | | 1.548 | | | 3.68 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: 74950 ave 74950 max 74950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74950 Ave neighs/atom = 646.121 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 : 251118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251118 -200.6238 -200.6238 12.566992 12.998457 -42.601059 67.303577 -200.6238 0 251200 -200.62453 -200.62453 -0.91326423 3.8529914 -3.0210725 -3.5717116 -200.62453 0 251300 -200.62454 -200.62454 0.044440261 -0.075261102 0.10774103 0.10084086 -200.62454 0 251400 -200.62454 -200.62454 -0.007611377 0.01013368 0.047241891 -0.080209702 -200.62454 0 251500 -200.62454 -200.62454 0.00053163059 0.00063280583 0.00082938527 0.00013270068 -200.62454 0 251537 -200.62454 -200.62454 0.0012262102 0.00062396975 0.0019393178 0.001115343 -200.62454 0 Loop time of 17.5191 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 = -200.623800433 -200.624541455 -200.624541455 Force two-norm initial, final = 0.331377 1.00442e-05 Force max component initial, final = 0.272535 7.85552e-06 Final line search alpha, max atom move = 1 7.85552e-06 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.886 | 15.886 | 15.886 | 0.0 | 90.68 Neigh | 0.48185 | 0.48185 | 0.48185 | 0.0 | 2.75 Comm | 0.22731 | 0.22731 | 0.22731 | 0.0 | 1.30 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.00 Modify | 0.00098372 | 0.00098372 | 0.00098372 | 0.0 | 0.01 Other | | 0.9227 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74914 ave 74914 max 74914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74914 Ave neighs/atom = 645.81 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 : 251537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251537 -200.57149 -200.57149 17.432299 -5.0431976 -37.370214 94.710308 -200.57149 0 251600 -200.57284 -200.57284 0.63045221 -0.11413174 0.29996005 1.7055283 -200.57284 0 251700 -200.57288 -200.57288 0.55603274 0.60549232 0.60323567 0.45937023 -200.57288 0 251800 -200.57288 -200.57288 0.095632902 0.1521633 0.16751587 -0.032780464 -200.57288 0 251900 -200.57288 -200.57288 0.028046091 -0.011024321 -0.18387696 0.27903956 -200.57288 0 252000 -200.57288 -200.57288 -0.0004125424 0.017765586 0.0014659457 -0.020469159 -200.57288 0 252100 -200.57288 -200.57288 0.011768356 0.029688186 0.025511315 -0.019894432 -200.57288 0 252200 -200.57288 -200.57288 -0.00060073548 -0.0016620698 -0.0012201969 0.0010800602 -200.57288 0 252300 -200.57288 -200.57288 -3.8002811e-07 5.1875733e-06 -1.1682507e-05 5.3548493e-06 -200.57288 0 252301 -200.57288 -200.57288 -3.8002811e-07 5.1875733e-06 -1.1682507e-05 5.3548493e-06 -200.57288 0 Loop time of 31.6086 on 1 procs for 764 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.571487016 -200.572879148 -200.572879148 Force two-norm initial, final = 0.419865 5.36325e-07 Force max component initial, final = 0.383556 1.18231e-07 Final line search alpha, max atom move = 0.5 5.91154e-08 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.157 | 29.157 | 29.157 | 0.0 | 92.24 Neigh | 0.57563 | 0.57563 | 0.57563 | 0.0 | 1.82 Comm | 0.69003 | 0.69003 | 0.69003 | 0.0 | 2.18 Output | 0.0004282 | 0.0004282 | 0.0004282 | 0.0 | 0.00 Modify | 0.0017447 | 0.0017447 | 0.0017447 | 0.0 | 0.01 Other | | 1.184 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74878 ave 74878 max 74878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74878 Ave neighs/atom = 645.5 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 : 252301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252301 -200.50771 -200.50771 21.361018 -21.812151 -31.649578 117.54478 -200.50771 0 252400 -200.50976 -200.50976 -0.76939379 4.1948865 -5.9961036 -0.50696429 -200.50976 0 252500 -200.50978 -200.50978 -0.017477139 -0.11865118 0.049351072 0.016868695 -200.50978 0 252600 -200.50978 -200.50978 -0.0029745991 0.23597687 -0.1577985 -0.087102174 -200.50978 0 252700 -200.50978 -200.50978 -0.095786809 -0.091541313 -0.028510961 -0.16730815 -200.50978 0 252800 -200.50978 -200.50978 -1.4864771e-05 -0.001256585 -0.0026773126 0.0038893033 -200.50978 0 252833 -200.50978 -200.50978 -0.0028186203 -0.0048643944 -0.0043306183 0.00073915171 -200.50978 0 Loop time of 22.632 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 = -200.50770749 -200.509777502 -200.509777502 Force two-norm initial, final = 0.509709 2.65897e-05 Force max component initial, final = 0.476104 1.97096e-05 Final line search alpha, max atom move = 1 1.97096e-05 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.266 | 20.266 | 20.266 | 0.0 | 89.55 Neigh | 1.1605 | 1.1605 | 1.1605 | 0.0 | 5.13 Comm | 0.34274 | 0.34274 | 0.34274 | 0.0 | 1.51 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.00 Modify | 0.001219 | 0.001219 | 0.001219 | 0.0 | 0.01 Other | | 0.861 | | | 3.80 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: 74858 ave 74858 max 74858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74858 Ave neighs/atom = 645.328 Neighbor list builds = 94 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 : 252833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252833 -200.43638 -200.43638 24.342978 -35.747558 -25.754126 134.53062 -200.43638 0 252900 -200.4389 -200.4389 -2.7233065 -5.8969776 0.42535336 -2.6982954 -200.4389 0 253000 -200.43898 -200.43898 0.42091965 0.53745921 0.015977304 0.70932244 -200.43898 0 253100 -200.43899 -200.43899 0.1649555 0.17479125 -0.047015468 0.36709071 -200.43899 0 253200 -200.43899 -200.43899 0.052764802 0.15230529 0.047645126 -0.041656007 -200.43899 0 253300 -200.43899 -200.43899 -0.046882941 -0.095806298 -0.079310162 0.034467637 -200.43899 0 253400 -200.43899 -200.43899 0.036403441 0.010313862 0.043197765 0.055698696 -200.43899 0 253500 -200.43899 -200.43899 -0.024485791 -0.048311218 -0.010616533 -0.014529621 -200.43899 0 253600 -200.43899 -200.43899 -0.00041759168 0.00015916944 -0.00095088878 -0.0004610557 -200.43899 0 253700 -200.43899 -200.43899 1.0046167e-06 -2.7919234e-06 6.3602398e-06 -5.5446638e-07 -200.43899 0 253800 -200.43899 -200.43899 4.2107043e-10 -2.7911653e-09 -3.6941371e-09 7.7485137e-09 -200.43899 0 253900 -200.43899 -200.43899 -1.2993598e-10 -3.5958024e-10 -5.0059463e-10 4.7036694e-10 -200.43899 0 254000 -200.43899 -200.43899 -3.1987621e-10 1.4706905e-09 -8.3630389e-10 -1.5940152e-09 -200.43899 0 254010 -200.43899 -200.43899 6.1438722e-10 2.5749003e-10 -1.4154887e-10 1.7272205e-09 -200.43899 0 Loop time of 49.3142 on 1 procs for 1177 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.436381735 -200.438993804 -200.438993804 Force two-norm initial, final = 0.583336 8.02363e-12 Force max component initial, final = 0.545008 6.99547e-12 Final line search alpha, max atom move = 1 6.99547e-12 Iterations, force evaluations = 1177 2354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.859 | 44.859 | 44.859 | 0.0 | 90.97 Neigh | 1.7439 | 1.7439 | 1.7439 | 0.0 | 3.54 Comm | 0.80686 | 0.80686 | 0.80686 | 0.0 | 1.64 Output | 0.00067115 | 0.00067115 | 0.00067115 | 0.0 | 0.00 Modify | 0.018981 | 0.018981 | 0.018981 | 0.0 | 0.04 Other | | 1.885 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9353 ave 9353 max 9353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74910 ave 74910 max 74910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74910 Ave neighs/atom = 645.776 Neighbor list builds = 144 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 254010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254010 -200.36164 -200.36164 25.992935 -45.865649 -20.506505 144.35096 -200.36164 0 254100 -200.3645 -200.3645 0.99954315 -1.0539958 6.0440633 -1.991438 -200.3645 0 254200 -200.36454 -200.36454 -0.24124755 -0.19006595 -0.45608474 -0.077591958 -200.36454 0 254300 -200.36454 -200.36454 -0.16713089 -0.13793482 -0.24611112 -0.11734674 -200.36454 0 254400 -200.36454 -200.36454 0.02229244 0.052056403 0.044594142 -0.029773225 -200.36454 0 254500 -200.36454 -200.36454 0.075517565 0.1302582 -0.01230814 0.10860263 -200.36454 0 254600 -200.36454 -200.36454 0.0079032384 0.0082657798 0.03965786 -0.024213924 -200.36454 0 254700 -200.36454 -200.36454 -0.031690695 -0.015201697 -0.018469993 -0.061400396 -200.36454 0 254800 -200.36454 -200.36454 0.0048508098 -0.018027973 -0.0098401748 0.042420577 -200.36454 0 254900 -200.36454 -200.36454 2.4448071e-06 -6.2576909e-05 5.1526683e-05 1.8384648e-05 -200.36454 0 255000 -200.36454 -200.36454 1.2897332e-06 -2.2431976e-06 3.7567157e-06 2.3556815e-06 -200.36454 0 255100 -200.36454 -200.36454 -1.3541628e-07 -4.2539475e-07 6.8609037e-07 -6.6694447e-07 -200.36454 0 255200 -200.36454 -200.36454 3.2568434e-09 9.4440581e-09 -1.0398423e-08 1.0724895e-08 -200.36454 0 255225 -200.36454 -200.36454 -2.5873406e-09 -1.4651942e-09 -3.1971393e-09 -3.0996883e-09 -200.36454 0 Loop time of 50.1835 on 1 procs for 1215 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.361644655 -200.364538235 -200.364538235 Force two-norm initial, final = 0.629583 2.05906e-11 Force max component initial, final = 0.584926 1.29583e-11 Final line search alpha, max atom move = 1 1.29583e-11 Iterations, force evaluations = 1215 2430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.423 | 46.423 | 46.423 | 0.0 | 92.51 Neigh | 1.1705 | 1.1705 | 1.1705 | 0.0 | 2.33 Comm | 0.73796 | 0.73796 | 0.73796 | 0.0 | 1.47 Output | 0.00066924 | 0.00066924 | 0.00066924 | 0.0 | 0.00 Modify | 0.019229 | 0.019229 | 0.019229 | 0.0 | 0.04 Other | | 1.832 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74822 ave 74822 max 74822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74822 Ave neighs/atom = 645.017 Neighbor list builds = 97 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 : 255225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255225 -200.2873 -200.2873 26.22553 -51.726126 -15.956104 146.35882 -200.2873 0 255300 -200.29009 -200.29009 1.3751319 0.80183702 1.2847621 2.0387967 -200.29009 0 255400 -200.29015 -200.29015 0.60586187 1.1449643 0.9020885 -0.22946724 -200.29015 0 255500 -200.29016 -200.29016 0.34353406 0.35507161 -0.33971548 1.0152461 -200.29016 0 255600 -200.29017 -200.29017 -1.2093612 0.42766313 -0.78228325 -3.2734635 -200.29017 0 255700 -200.29018 -200.29018 -0.073931725 0.018855873 -0.72245041 0.48179936 -200.29018 0 255800 -200.29019 -200.29019 0.13024691 0.30659546 0.011749814 0.072395453 -200.29019 0 255900 -200.29019 -200.29019 0.0082299996 -0.098209383 0.048380922 0.07451846 -200.29019 0 256000 -200.29019 -200.29019 -0.00016192425 -0.00087517062 8.3428837e-05 0.00030596903 -200.29019 0 256094 -200.29019 -200.29019 -0.00011853177 -4.1660613e-05 -0.0001889984 -0.00012493629 -200.29019 0 Loop time of 36.3024 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 = -200.287296691 -200.290185595 -200.290185595 Force two-norm initial, final = 0.642596 9.66528e-07 Force max component initial, final = 0.593211 7.66204e-07 Final line search alpha, max atom move = 1 7.66204e-07 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.038 | 33.038 | 33.038 | 0.0 | 91.01 Neigh | 1.2059 | 1.2059 | 1.2059 | 0.0 | 3.32 Comm | 0.70572 | 0.70572 | 0.70572 | 0.0 | 1.94 Output | 0.00041604 | 0.00041604 | 0.00041604 | 0.0 | 0.00 Modify | 0.001955 | 0.001955 | 0.001955 | 0.0 | 0.01 Other | | 1.351 | | | 3.72 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: 74962 ave 74962 max 74962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74962 Ave neighs/atom = 646.224 Neighbor list builds = 102 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 256094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256094 -200.2166 -200.2166 25.016906 -54.045748 -12.11096 141.20742 -200.2166 0 256100 -200.21833 -200.21833 1.2630446 -0.15367885 0.67931132 3.2635014 -200.21833 0 256200 -200.21914 -200.21914 8.6267712 3.3029305 14.557763 8.0196202 -200.21914 0 256300 -200.21921 -200.21921 -0.66699245 -1.6943098 -1.1416102 0.83494264 -200.21921 0 256400 -200.21922 -200.21922 0.065020858 0.062642995 0.044375972 0.088043608 -200.21922 0 256500 -200.21922 -200.21922 0.035052372 -0.011079655 0.061670749 0.054566023 -200.21922 0 256600 -200.21922 -200.21922 -0.021531454 -0.025743254 -0.020634929 -0.018216179 -200.21922 0 256700 -200.21922 -200.21922 -0.010780877 -0.0097466917 0.0013770315 -0.023972971 -200.21922 0 256800 -200.21922 -200.21922 0.0016576732 0.002295209 -0.00016441712 0.0028422278 -200.21922 0 256900 -200.21922 -200.21922 -0.00094394086 -0.0011724057 -0.0021031125 0.00044369562 -200.21922 0 257000 -200.21922 -200.21922 2.0840942e-05 -3.5757274e-05 -1.2944573e-05 0.00011122467 -200.21922 0 257100 -200.21922 -200.21922 2.1046096e-06 5.8484309e-06 2.900216e-06 -2.434818e-06 -200.21922 0 257200 -200.21922 -200.21922 -4.6073769e-08 -4.6403346e-08 -4.2012688e-08 -4.9805274e-08 -200.21922 0 257300 -200.21922 -200.21922 9.2102743e-09 -4.2136471e-09 -2.2782732e-08 5.4627202e-08 -200.21922 0 257400 -200.21922 -200.21922 -1.0228182e-09 -1.0587924e-09 -1.7545442e-10 -1.8342077e-09 -200.21922 0 257461 -200.21922 -200.21922 -3.7359448e-10 -3.1900094e-10 -6.4004309e-11 -7.3777819e-10 -200.21922 0 Loop time of 56.7314 on 1 procs for 1367 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.216597508 -200.219219818 -200.219219818 Force two-norm initial, final = 0.624486 3.6657e-12 Force max component initial, final = 0.572482 2.99047e-12 Final line search alpha, max atom move = 1 2.99047e-12 Iterations, force evaluations = 1367 2734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.291 | 52.291 | 52.291 | 0.0 | 92.17 Neigh | 1.5802 | 1.5802 | 1.5802 | 0.0 | 2.79 Comm | 0.87904 | 0.87904 | 0.87904 | 0.0 | 1.55 Output | 0.00075817 | 0.00075817 | 0.00075817 | 0.0 | 0.00 Modify | 0.0031381 | 0.0031381 | 0.0031381 | 0.0 | 0.01 Other | | 1.977 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74874 ave 74874 max 74874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74874 Ave neighs/atom = 645.466 Neighbor list builds = 140 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 257461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257461 -200.15213 -200.15213 23.046827 -52.58743 -8.9333105 130.66122 -200.15213 0 257500 -200.15418 -200.15418 -5.008209 -8.4575472 4.4955507 -11.06263 -200.15418 0 257600 -200.15432 -200.15432 -0.79190726 0.85349394 -2.8387588 -0.39045689 -200.15432 0 257700 -200.15432 -200.15432 0.095038432 0.30601938 -0.0076523409 -0.013251747 -200.15432 0 257800 -200.15432 -200.15432 -0.32016225 -0.41940496 -0.31294575 -0.22813604 -200.15432 0 257900 -200.15432 -200.15432 0.026528086 0.010285248 0.020738549 0.048560459 -200.15432 0 258000 -200.15432 -200.15432 -0.019077388 -0.047334753 -0.0029686565 -0.0069287544 -200.15432 0 258100 -200.15432 -200.15432 -0.02594248 6.1186493e-05 -0.054009791 -0.023878834 -200.15432 0 258200 -200.15432 -200.15432 -0.007714681 -0.007307287 -0.0099131433 -0.0059236127 -200.15432 0 258300 -200.15432 -200.15432 -0.00010520259 0.00030188307 6.0588861e-05 -0.00067807971 -200.15432 0 258400 -200.15432 -200.15432 0.0001897887 0.00074698089 -0.00049814366 0.00032052887 -200.15432 0 258500 -200.15432 -200.15432 6.4431705e-06 1.8352178e-05 -2.6507645e-05 2.7484979e-05 -200.15432 0 258530 -200.15432 -200.15432 -3.5351323e-07 -4.1393158e-07 -4.6295995e-07 -1.8364815e-07 -200.15432 0 Loop time of 44.4765 on 1 procs for 1069 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.152130509 -200.154322862 -200.154322862 Force two-norm initial, final = 0.580926 2.65019e-08 Force max component initial, final = 0.529863 5.40346e-09 Final line search alpha, max atom move = 0.5 2.70173e-09 Iterations, force evaluations = 1069 2138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.387 | 40.387 | 40.387 | 0.0 | 90.81 Neigh | 1.4421 | 1.4421 | 1.4421 | 0.0 | 3.24 Comm | 0.81616 | 0.81616 | 0.81616 | 0.0 | 1.84 Output | 0.0005939 | 0.0005939 | 0.0005939 | 0.0 | 0.00 Modify | 0.0024114 | 0.0024114 | 0.0024114 | 0.0 | 0.01 Other | | 1.828 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74810 ave 74810 max 74810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74810 Ave neighs/atom = 644.914 Neighbor list builds = 124 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 : 258530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258530 -200.09591 -200.09591 20.282974 -47.921045 -6.325809 115.09578 -200.09591 0 258600 -200.09755 -200.09755 -0.048611303 -0.33883371 0.31436725 -0.12136745 -200.09755 0 258700 -200.09758 -200.09758 -0.20110804 -0.109054 -0.52377317 0.02950303 -200.09758 0 258800 -200.09758 -200.09758 -0.17887873 0.1536661 -0.26644369 -0.42385859 -200.09758 0 258900 -200.09758 -200.09758 0.0036408516 -0.0047792618 -0.0046863815 0.020388198 -200.09758 0 259000 -200.09758 -200.09758 -0.011425693 -0.025107706 -0.02567846 0.016509089 -200.09758 0 259100 -200.09758 -200.09758 -0.019747354 -0.065807462 -0.014134172 0.020699572 -200.09758 0 259200 -200.09758 -200.09758 0.010896046 0.02344256 0.0099346465 -0.00068906876 -200.09758 0 259300 -200.09758 -200.09758 0.0053786061 0.00041491884 0.0068657582 0.0088551412 -200.09758 0 259400 -200.09758 -200.09758 0.00025649067 0.00092969139 -0.00030068869 0.00014046929 -200.09758 0 259500 -200.09758 -200.09758 8.4516055e-06 -0.00012986615 -0.00037737237 0.00053259333 -200.09758 0 259558 -200.09758 -200.09758 -7.2354939e-05 -0.00075665378 0.0011095913 -0.00057000234 -200.09758 0 Loop time of 42.2718 on 1 procs for 1028 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.095905427 -200.097579384 -200.097579384 Force two-norm initial, final = 0.5138 6.03757e-06 Force max component initial, final = 0.466854 4.50142e-06 Final line search alpha, max atom move = 1 4.50142e-06 Iterations, force evaluations = 1028 2055 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.006 | 39.006 | 39.006 | 0.0 | 92.27 Neigh | 0.91801 | 0.91801 | 0.91801 | 0.0 | 2.17 Comm | 0.71989 | 0.71989 | 0.71989 | 0.0 | 1.70 Output | 0.00053024 | 0.00053024 | 0.00053024 | 0.0 | 0.00 Modify | 0.0023062 | 0.0023062 | 0.0023062 | 0.0 | 0.01 Other | | 1.625 | | | 3.84 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: 74734 ave 74734 max 74734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74734 Ave neighs/atom = 644.259 Neighbor list builds = 74 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 : 259558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259558 -200.0494 -200.0494 16.892673 -40.822429 -4.4191527 95.919602 -200.0494 0 259600 -200.05049 -200.05049 -1.0366431 10.065844 -6.7248784 -6.4508952 -200.05049 0 259700 -200.05054 -200.05054 0.033474661 -0.072538984 -0.013099022 0.18606199 -200.05054 0 259800 -200.05054 -200.05054 -0.2190524 -0.060645671 -0.29454857 -0.30196295 -200.05054 0 259900 -200.05054 -200.05054 0.0079881962 -0.024419588 0.096280285 -0.047896109 -200.05054 0 260000 -200.05054 -200.05054 0.0098817355 0.0036044465 0.011245909 0.014794851 -200.05054 0 260100 -200.05054 -200.05054 -0.022763947 -0.023582934 -0.00075608985 -0.043952817 -200.05054 0 260200 -200.05054 -200.05054 -0.0019278894 -0.0023841471 -0.00093716102 -0.0024623601 -200.05054 0 260300 -200.05054 -200.05054 7.9231707e-06 -5.9812722e-05 7.3460055e-05 1.0122179e-05 -200.05054 0 260400 -200.05054 -200.05054 2.1228937e-07 8.8743058e-07 8.9754946e-07 -1.1481119e-06 -200.05054 0 260483 -200.05054 -200.05054 -1.8438366e-06 -2.1694143e-06 -2.1134417e-06 -1.2486537e-06 -200.05054 0 Loop time of 37.9582 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 = -200.049395926 -200.050544548 -200.050544548 Force two-norm initial, final = 0.429427 1.48198e-08 Force max component initial, final = 0.389156 8.80472e-09 Final line search alpha, max atom move = 1 8.80472e-09 Iterations, force evaluations = 925 1849 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.687 | 34.687 | 34.687 | 0.0 | 91.38 Neigh | 0.84374 | 0.84374 | 0.84374 | 0.0 | 2.22 Comm | 0.49953 | 0.49953 | 0.49953 | 0.0 | 1.32 Output | 0.00045872 | 0.00045872 | 0.00045872 | 0.0 | 0.00 Modify | 0.022502 | 0.022502 | 0.022502 | 0.0 | 0.06 Other | | 1.905 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74734 ave 74734 max 74734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74734 Ave neighs/atom = 644.259 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 : 260483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260483 -200.01366 -200.01366 12.955406 -32.04715 -2.9372681 73.850634 -200.01366 0 260500 -200.01424 -200.01424 -0.30735791 1.7501022 -0.74048579 -1.9316901 -200.01424 0 260600 -200.01433 -200.01433 -1.9293079 2.1659308 -5.1324829 -2.8213715 -200.01433 0 260700 -200.01434 -200.01434 -0.14287745 -0.15345125 -0.12178289 -0.1533982 -200.01434 0 260800 -200.01434 -200.01434 0.11208541 0.018442952 0.19338261 0.12443066 -200.01434 0 260900 -200.01434 -200.01434 0.12310668 0.12614558 0.14691213 0.09626234 -200.01434 0 261000 -200.01434 -200.01434 0.036987635 0.055332249 0.035532494 0.020098161 -200.01434 0 261100 -200.01434 -200.01434 -0.020488689 -0.013889286 -0.021023155 -0.026553626 -200.01434 0 261200 -200.01434 -200.01434 0.032230971 0.043243926 0.079670925 -0.026221938 -200.01434 0 261300 -200.01434 -200.01434 -0.00093121247 0.0037848413 0.010242152 -0.01682063 -200.01434 0 261400 -200.01434 -200.01434 0.0061812101 0.0017033388 0.0067517144 0.010088577 -200.01434 0 261500 -200.01434 -200.01434 0.001457002 0.0015207516 -0.0019126916 0.0047629461 -200.01434 0 261600 -200.01434 -200.01434 -1.4146128e-06 0.00033523045 0.00070152113 -0.0010409954 -200.01434 0 261602 -200.01434 -200.01434 -1.3433527e-06 -5.332978e-06 -1.3949142e-05 1.5252062e-05 -200.01434 0 Loop time of 45.7807 on 1 procs for 1119 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.013655879 -200.014336419 -200.014336419 Force two-norm initial, final = 0.331573 7.14695e-07 Force max component initial, final = 0.299676 2.18836e-07 Final line search alpha, max atom move = 0.5 1.09418e-07 Iterations, force evaluations = 1119 2238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.492 | 42.492 | 42.492 | 0.0 | 92.82 Neigh | 0.75725 | 0.75725 | 0.75725 | 0.0 | 1.65 Comm | 0.76835 | 0.76835 | 0.76835 | 0.0 | 1.68 Output | 0.000705 | 0.000705 | 0.000705 | 0.0 | 0.00 Modify | 0.0025375 | 0.0025375 | 0.0025375 | 0.0 | 0.01 Other | | 1.76 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74682 ave 74682 max 74682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74682 Ave neighs/atom = 643.81 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 : 261602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261602 -199.98941 -199.98941 8.6091715 -22.376718 -1.8006496 50.004882 -199.98941 0 261700 -199.98972 -199.98972 0.17893931 0.01704602 -0.042381489 0.5621534 -199.98972 0 261800 -199.98972 -199.98972 -0.027750575 0.11637277 -0.090051362 -0.10957313 -199.98972 0 261900 -199.98972 -199.98972 0.02629685 0.11492959 0.010763258 -0.046802295 -199.98972 0 262000 -199.98972 -199.98972 0.036007232 0.039192335 0.074458011 -0.0056286513 -199.98972 0 262100 -199.98972 -199.98972 -0.025855639 -0.024581927 -0.065569521 0.012584531 -199.98972 0 262200 -199.98972 -199.98972 0.0081353994 0.07059583 -0.0095683729 -0.036621259 -199.98972 0 262300 -199.98972 -199.98972 0.015276262 0.011412165 -0.010417285 0.044833907 -199.98972 0 262400 -199.98972 -199.98972 -0.0065039908 -0.010027556 -0.0082459134 -0.0012385032 -199.98972 0 262500 -199.98972 -199.98972 0.00067788047 -8.0026023e-05 -0.00015611534 0.0022697828 -199.98972 0 262600 -199.98972 -199.98972 0.0014783546 0.00093837724 0.00099381433 0.0025028723 -199.98972 0 262700 -199.98972 -199.98972 8.9975777e-07 -0.00010355015 0.00010981384 -3.5644173e-06 -199.98972 0 262721 -199.98972 -199.98972 8.8112723e-08 2.544542e-08 3.1845756e-08 2.0704699e-07 -199.98972 0 Loop time of 45.4267 on 1 procs for 1119 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -199.989406413 -199.989721871 -199.989721871 Force two-norm initial, final = 0.225637 1.863e-08 Force max component initial, final = 0.202941 4.35253e-09 Final line search alpha, max atom move = 0.5 2.17626e-09 Iterations, force evaluations = 1119 2238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.582 | 42.582 | 42.582 | 0.0 | 93.74 Neigh | 0.40541 | 0.40541 | 0.40541 | 0.0 | 0.89 Comm | 0.68402 | 0.68402 | 0.68402 | 0.0 | 1.51 Output | 0.00064874 | 0.00064874 | 0.00064874 | 0.0 | 0.00 Modify | 0.0025637 | 0.0025637 | 0.0025637 | 0.0 | 0.01 Other | | 1.752 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74666 ave 74666 max 74666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74666 Ave neighs/atom = 643.672 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 : 262721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262721 -199.9771 -199.9771 4.5993266 -11.145092 -0.61054276 25.553615 -199.9771 0 262800 -199.97718 -199.97718 0.0016956326 -0.20716383 0.42659827 -0.21434754 -199.97718 0 262900 -199.97718 -199.97718 -0.1080261 -0.14491181 -0.072348735 -0.10681774 -199.97718 0 263000 -199.97718 -199.97718 0.0063635493 0.14855033 0.045009591 -0.17446927 -199.97718 0 263100 -199.97718 -199.97718 -0.022299369 -0.011107788 -0.0011798684 -0.05461045 -199.97718 0 263200 -199.97718 -199.97718 -0.16844302 -0.17232409 -0.080624368 -0.25238059 -199.97718 0 263300 -199.97718 -199.97718 -0.0086015391 -0.044386384 0.016182897 0.0023988694 -199.97718 0 263400 -199.97718 -199.97718 -0.0076397998 -0.011912349 -0.013900456 0.0028934057 -199.97718 0 263500 -199.97718 -199.97718 0.012700444 0.0043505372 0.0058209117 0.027929882 -199.97718 0 263600 -199.97718 -199.97718 0.0034807778 0.0034458938 0.0020386271 0.0049578126 -199.97718 0 263700 -199.97718 -199.97718 0.006815988 0.0026386628 0.0017946098 0.016014691 -199.97718 0 263719 -199.97718 -199.97718 -0.00079080495 -0.0013832961 -0.0029012638 0.0019121451 -199.97718 0 Loop time of 40.3316 on 1 procs for 998 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -199.977096391 -199.977183153 -199.977183153 Force two-norm initial, final = 0.11488 1.62944e-05 Force max component initial, final = 0.103717 1.17761e-05 Final line search alpha, max atom move = 1 1.17761e-05 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.8 | 37.8 | 37.8 | 0.0 | 93.72 Neigh | 0.23889 | 0.23889 | 0.23889 | 0.0 | 0.59 Comm | 0.68123 | 0.68123 | 0.68123 | 0.0 | 1.69 Output | 0.00054479 | 0.00054479 | 0.00054479 | 0.0 | 0.00 Modify | 0.0022883 | 0.0022883 | 0.0022883 | 0.0 | 0.01 Other | | 1.609 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74646 ave 74646 max 74646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74646 Ave neighs/atom = 643.5 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 : 263719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263719 -199.97694 -199.97694 -0.028537862 -0.54129628 -0.014486802 0.4701695 -199.97694 0 263800 -199.97694 -199.97694 0.016700289 0.015217383 0.014968845 0.019914639 -199.97694 0 263900 -199.97694 -199.97694 -0.096504749 -0.06325887 -0.17053002 -0.055725357 -199.97694 0 264000 -199.97694 -199.97694 -0.033241319 -0.050173796 -0.022598937 -0.026951223 -199.97694 0 264100 -199.97694 -199.97694 0.021643616 0.022304423 0.071526421 -0.028899997 -199.97694 0 264200 -199.97694 -199.97694 0.0049809187 0.031728495 0.017979277 -0.034765016 -199.97694 0 264300 -199.97694 -199.97694 -0.0013198993 0.02194031 -0.020399151 -0.0055008572 -199.97694 0 264400 -199.97694 -199.97694 -0.0098909155 -0.0094479831 -0.0012638888 -0.018960875 -199.97694 0 264500 -199.97694 -199.97694 0.0027292658 -0.0031503361 0.0042756356 0.0070624977 -199.97694 0 264600 -199.97694 -199.97694 0.0023439816 0.0031522629 0.0049103635 -0.0010306816 -199.97694 0 264700 -199.97694 -199.97694 -0.0026588757 -0.0013110357 -0.0039059581 -0.0027596332 -199.97694 0 264800 -199.97694 -199.97694 -0.0020660075 -0.0031188122 -0.0030918885 1.2678267e-05 -199.97694 0 264900 -199.97694 -199.97694 -0.00069514062 -0.00057318944 6.9418005e-05 -0.0015816504 -199.97694 0 265000 -199.97694 -199.97694 0.0012381974 0.00011132386 0.0011315098 0.0024717586 -199.97694 0 265033 -199.97694 -199.97694 3.3589496e-08 -3.9967223e-05 -4.916043e-05 8.9228421e-05 -199.97694 0 Loop time of 52.7716 on 1 procs for 1314 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -199.976938298 -199.976944307 -199.976944307 Force two-norm initial, final = 0.00600815 5.46417e-07 Force max component initial, final = 0.00219714 3.62178e-07 Final line search alpha, max atom move = 0.5 1.81089e-07 Iterations, force evaluations = 1314 2626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.328 | 49.328 | 49.328 | 0.0 | 93.47 Neigh | 0.048363 | 0.048363 | 0.048363 | 0.0 | 0.09 Comm | 0.89933 | 0.89933 | 0.89933 | 0.0 | 1.70 Output | 0.00073099 | 0.00073099 | 0.00073099 | 0.0 | 0.00 Modify | 0.0030427 | 0.0030427 | 0.0030427 | 0.0 | 0.01 Other | | 2.492 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74634 ave 74634 max 74634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74634 Ave neighs/atom = 643.397 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 : 265033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265033 -199.98894 -199.98894 -4.3187911 10.719057 0.74698577 -24.422416 -199.98894 0 265100 -199.98901 -199.98901 -0.2185335 -1.0880231 0.328645 0.10377763 -199.98901 0 265200 -199.98902 -199.98902 0.022184209 -0.060194284 -0.11132103 0.23806794 -199.98902 0 265300 -199.98902 -199.98902 0.079416514 0.10401609 -0.032709315 0.16694277 -199.98902 0 265400 -199.98902 -199.98902 -0.0020912561 0.0039355005 -0.012845657 0.0026363878 -199.98902 0 265500 -199.98902 -199.98902 0.064075915 0.07106322 0.025221037 0.095943489 -199.98902 0 265600 -199.98902 -199.98902 -0.034866193 -0.050075274 -0.065196725 0.01067342 -199.98902 0 265700 -199.98902 -199.98902 0.027346835 0.024488883 0.024218853 0.033332771 -199.98902 0 265800 -199.98902 -199.98902 0.0003710094 -0.0060250124 -0.0046906566 0.011828697 -199.98902 0 265900 -199.98902 -199.98902 0.0090693638 0.008055186 0.013349909 0.0058029967 -199.98902 0 266000 -199.98902 -199.98902 -0.001312277 0.004117345 -0.0054626883 -0.0025914877 -199.98902 0 266019 -199.98902 -199.98902 0.00021089448 -1.7834647e-05 0.00094393541 -0.00029341731 -199.98902 0 Loop time of 39.8625 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 = -199.988935433 -199.989015756 -199.989015756 Force two-norm initial, final = 0.10991 6.58371e-06 Force max component initial, final = 0.0991306 3.83134e-06 Final line search alpha, max atom move = 1 3.83134e-06 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.267 | 37.267 | 37.267 | 0.0 | 93.49 Neigh | 0.27908 | 0.27908 | 0.27908 | 0.0 | 0.70 Comm | 0.595 | 0.595 | 0.595 | 0.0 | 1.49 Output | 0.00054717 | 0.00054717 | 0.00054717 | 0.0 | 0.00 Modify | 0.0022731 | 0.0022731 | 0.0022731 | 0.0 | 0.01 Other | | 1.719 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74618 ave 74618 max 74618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74618 Ave neighs/atom = 643.259 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 : 266019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266019 -200.01288 -200.01288 -8.4091652 21.270461 1.6655022 -48.163458 -200.01288 0 266100 -200.01315 -200.01315 -0.74268664 -0.53294599 -3.2779632 1.5828492 -200.01315 0 266200 -200.01317 -200.01317 -0.83942504 -2.2244036 -0.59967816 0.30580661 -200.01317 0 266300 -200.01318 -200.01318 0.10828411 0.12057996 -0.036714168 0.24098654 -200.01318 0 266400 -200.01318 -200.01318 0.17658771 0.19639203 0.27636078 0.057010329 -200.01318 0 266500 -200.01318 -200.01318 0.013037741 0.017617001 -0.007655463 0.029151686 -200.01318 0 266600 -200.01318 -200.01318 0.022409853 0.0024941554 0.023917928 0.040817476 -200.01318 0 266700 -200.01318 -200.01318 -0.010633873 -0.022729861 -0.023101262 0.013929503 -200.01318 0 266800 -200.01318 -200.01318 -0.00059276861 0.0013206435 -0.0046298311 0.0015308818 -200.01318 0 266900 -200.01318 -200.01318 0.0010927327 0.00095754615 0.0016178964 0.00070275569 -200.01318 0 267000 -200.01318 -200.01318 0.00091741565 0.0013334119 0.0014285016 -9.6665074e-06 -200.01318 0 267100 -200.01318 -200.01318 9.3683044e-05 0.00098176995 0.00096781867 -0.0016685395 -200.01318 0 267200 -200.01318 -200.01318 7.0333227e-06 1.4606706e-05 -3.7093491e-06 1.0202611e-05 -200.01318 0 267300 -200.01318 -200.01318 4.9115327e-06 -2.8488069e-05 5.2969403e-06 3.7925727e-05 -200.01318 0 267400 -200.01318 -200.01318 1.141894e-06 4.2934467e-06 -8.5521524e-06 7.6843876e-06 -200.01318 0 267496 -200.01318 -200.01318 2.2881849e-06 2.337367e-06 2.3387918e-06 2.1883958e-06 -200.01318 0 Loop time of 60.3866 on 1 procs for 1477 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.012876237 -200.013175709 -200.013175709 Force two-norm initial, final = 0.216848 1.61643e-08 Force max component initial, final = 0.195487 9.49215e-09 Final line search alpha, max atom move = 1 9.49215e-09 Iterations, force evaluations = 1477 2954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.832 | 55.832 | 55.832 | 0.0 | 92.46 Neigh | 1.1148 | 1.1148 | 1.1148 | 0.0 | 1.85 Comm | 0.83583 | 0.83583 | 0.83583 | 0.0 | 1.38 Output | 0.00078368 | 0.00078368 | 0.00078368 | 0.0 | 0.00 Modify | 0.044365 | 0.044365 | 0.044365 | 0.0 | 0.07 Other | | 2.559 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74654 ave 74654 max 74654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74654 Ave neighs/atom = 643.569 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 : 267496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267496 -200.04832 -200.04832 -12.359624 30.659666 2.9379065 -70.676445 -200.04832 0 267500 -200.04871 -200.04871 17.663993 42.398423 -4.3788212 14.972378 -200.04871 0 267600 -200.04896 -200.04896 0.54516623 2.4804261 0.055594542 -0.90052198 -200.04896 0 267700 -200.04897 -200.04897 0.064101872 0.112785 0.083252107 -0.0037314926 -200.04897 0 267800 -200.04897 -200.04897 0.067100731 0.13504931 -0.08756942 0.1538223 -200.04897 0 267900 -200.04897 -200.04897 -0.0031708507 -0.052907722 -0.062201806 0.10559698 -200.04897 0 268000 -200.04897 -200.04897 -0.0040608343 -0.0080420895 0.02047622 -0.024616633 -200.04897 0 268100 -200.04897 -200.04897 0.009867934 0.0028158952 0.03643505 -0.0096471436 -200.04897 0 268200 -200.04897 -200.04897 -1.4248649e-05 0.0035429316 0.0024481571 -0.0060338346 -200.04897 0 268300 -200.04897 -200.04897 -0.0033641108 -0.0057093901 -0.0041402741 -0.00024266844 -200.04897 0 268400 -200.04897 -200.04897 0.002340462 0.002108371 0.00093215977 0.0039808552 -200.04897 0 268470 -200.04897 -200.04897 -0.0011668018 -0.0015514772 -0.0019803978 3.1469464e-05 -200.04897 0 Loop time of 39.8649 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 = -200.048319045 -200.048966842 -200.048966842 Force two-norm initial, final = 0.317327 1.03419e-05 Force max component initial, final = 0.286835 8.03663e-06 Final line search alpha, max atom move = 1 8.03663e-06 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.927 | 36.927 | 36.927 | 0.0 | 92.63 Neigh | 0.70811 | 0.70811 | 0.70811 | 0.0 | 1.78 Comm | 0.51992 | 0.51992 | 0.51992 | 0.0 | 1.30 Output | 0.0005703 | 0.0005703 | 0.0005703 | 0.0 | 0.00 Modify | 0.0023074 | 0.0023074 | 0.0023074 | 0.0 | 0.01 Other | | 1.707 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74702 ave 74702 max 74702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74702 Ave neighs/atom = 643.983 Neighbor list builds = 64 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 : 268470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268470 -200.09454 -200.09454 -15.908103 38.834822 4.2865937 -90.845726 -200.09454 0 268500 -200.09554 -200.09554 4.4426459 2.9244225 3.3235858 7.0799294 -200.09554 0 268600 -200.0956 -200.0956 0.90052501 0.57614626 -0.28563483 2.4110636 -200.0956 0 268700 -200.09562 -200.09562 0.94840882 0.79774014 1.8369741 0.21051219 -200.09562 0 268800 -200.09563 -200.09563 -1.1770788 -0.69702369 -1.8217207 -1.0124919 -200.09563 0 268900 -200.09563 -200.09563 -0.016232616 0.02933294 0.085411563 -0.16344235 -200.09563 0 269000 -200.09563 -200.09563 -0.0076382315 -0.043773139 -0.085439674 0.10629812 -200.09563 0 269100 -200.09563 -200.09563 -0.06036875 -0.076830321 -0.13572566 0.031449731 -200.09563 0 269200 -200.09563 -200.09563 -0.042633595 -0.078266856 0.057872374 -0.1075063 -200.09563 0 269300 -200.09563 -200.09563 -0.0031921771 -0.00230367 -0.0036886816 -0.0035841798 -200.09563 0 269331 -200.09563 -200.09563 0.0029306651 0.0023347648 0.0035352465 0.0029219841 -200.09563 0 Loop time of 36.278 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 = -200.094539461 -200.09563082 -200.09563082 Force two-norm initial, final = 0.407064 2.80354e-05 Force max component initial, final = 0.368641 1.43438e-05 Final line search alpha, max atom move = 1 1.43438e-05 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.694 | 32.694 | 32.694 | 0.0 | 90.12 Neigh | 1.5543 | 1.5543 | 1.5543 | 0.0 | 4.28 Comm | 0.64862 | 0.64862 | 0.64862 | 0.0 | 1.79 Output | 0.037243 | 0.037243 | 0.037243 | 0.0 | 0.10 Modify | 0.018247 | 0.018247 | 0.018247 | 0.0 | 0.05 Other | | 1.325 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74742 ave 74742 max 74742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74742 Ave neighs/atom = 644.328 Neighbor list builds = 138 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 269331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269331 -200.15047 -200.15047 -19.019252 45.364444 6.1915745 -108.61377 -200.15047 0 269400 -200.15202 -200.15202 -0.84265697 0.80860441 -1.4254437 -1.9111317 -200.15202 0 269500 -200.15204 -200.15204 0.43580738 1.2201154 -0.6445392 0.73184593 -200.15204 0 269600 -200.15205 -200.15205 -1.70265 -1.948498 0.29553201 -3.4549841 -200.15205 0 269700 -200.15206 -200.15206 -0.0089388257 0.083024855 -0.13647303 0.026631699 -200.15206 0 269800 -200.15206 -200.15206 0.06302428 0.074034324 -0.07567208 0.19071059 -200.15206 0 269900 -200.15206 -200.15206 -0.019791459 -0.041001617 -0.010543454 -0.0078293064 -200.15206 0 270000 -200.15206 -200.15206 0.036317347 0.0010798664 0.052060874 0.055811301 -200.15206 0 270100 -200.15206 -200.15206 0.01842156 0.0092819053 0.009944929 0.036037845 -200.15206 0 270200 -200.15206 -200.15206 0.0022716701 0.0010244408 0.0010038311 0.0047867385 -200.15206 0 270300 -200.15206 -200.15206 -0.00060820562 -0.00099836249 -0.00064262953 -0.00018362484 -200.15206 0 270400 -200.15206 -200.15206 -5.8142186e-06 0.00094713912 -0.00095237405 -1.2207726e-05 -200.15206 0 270418 -200.15206 -200.15206 2.6928352e-07 1.0602298e-06 -1.8132869e-06 1.5609077e-06 -200.15206 0 Loop time of 44.8037 on 1 procs for 1087 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.150466767 -200.152055535 -200.152055535 Force two-norm initial, final = 0.485175 2.10626e-07 Force max component initial, final = 0.440661 4.64573e-08 Final line search alpha, max atom move = 0.5 2.32286e-08 Iterations, force evaluations = 1087 2174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.422 | 41.422 | 41.422 | 0.0 | 92.45 Neigh | 1.0809 | 1.0809 | 1.0809 | 0.0 | 2.41 Comm | 0.56195 | 0.56195 | 0.56195 | 0.0 | 1.25 Output | 0.00060487 | 0.00060487 | 0.00060487 | 0.0 | 0.00 Modify | 0.0025699 | 0.0025699 | 0.0025699 | 0.0 | 0.01 Other | | 1.736 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74798 ave 74798 max 74798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74798 Ave neighs/atom = 644.81 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 : 270418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270418 -200.21462 -200.21462 -21.431219 49.612825 8.6332096 -122.53969 -200.21462 0 270500 -200.21667 -200.21667 -0.25546211 -0.1094041 -0.40533254 -0.25164968 -200.21667 0 270600 -200.21669 -200.21669 -0.47411211 -0.56817959 -0.98847315 0.1343164 -200.21669 0 270700 -200.21669 -200.21669 -0.00848959 -0.13085302 -0.024605874 0.12999012 -200.21669 0 270800 -200.21669 -200.21669 -0.10782568 -0.16385097 -0.064926652 -0.094699424 -200.21669 0 270900 -200.21669 -200.21669 -0.0089202099 -0.016502087 -0.017928097 0.0076695553 -200.21669 0 271000 -200.21669 -200.21669 0.048306922 0.03558793 0.041508818 0.067824019 -200.21669 0 271100 -200.21669 -200.21669 0.00013980979 0.00012826295 0.00017808695 0.00011307948 -200.21669 0 271155 -200.21669 -200.21669 -3.9765723e-06 3.469419e-05 8.1180536e-05 -0.00012780444 -200.21669 0 Loop time of 30.449 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 = -200.214620912 -200.216694784 -200.216694784 Force two-norm initial, final = 0.545384 6.31414e-07 Force max component initial, final = 0.497052 5.18499e-07 Final line search alpha, max atom move = 1 5.18499e-07 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.869 | 27.869 | 27.869 | 0.0 | 91.53 Neigh | 0.75476 | 0.75476 | 0.75476 | 0.0 | 2.48 Comm | 0.45472 | 0.45472 | 0.45472 | 0.0 | 1.49 Output | 0.00037813 | 0.00037813 | 0.00037813 | 0.0 | 0.00 Modify | 0.022092 | 0.022092 | 0.022092 | 0.0 | 0.07 Other | | 1.348 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9374 ave 9374 max 9374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74878 ave 74878 max 74878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74878 Ave neighs/atom = 645.5 Neighbor list builds = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 271155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271155 -200.285 -200.285 -23.459794 50.775799 11.460082 -132.61526 -200.285 0 271200 -200.28729 -200.28729 1.0793573 16.325264 -6.3336487 -6.7535437 -200.28729 0 271300 -200.28746 -200.28746 -0.11229828 0.20944342 1.4002765 -1.9466148 -200.28746 0 271400 -200.28748 -200.28748 -0.47781099 -0.94763199 -0.63294364 0.14714266 -200.28748 0 271500 -200.28748 -200.28748 -1.1269426 -0.92691205 -1.4928919 -0.96102387 -200.28748 0 271600 -200.28749 -200.28749 -0.017672907 -0.065043773 0.040168365 -0.028143313 -200.28749 0 271700 -200.28749 -200.28749 0.019911936 -0.016691512 0.078489927 -0.0020626076 -200.28749 0 271800 -200.28749 -200.28749 0.00071987395 0.0048909061 -0.0013179354 -0.0014133489 -200.28749 0 271900 -200.28749 -200.28749 -1.447716e-06 7.4293392e-07 -1.2687184e-05 7.6011017e-06 -200.28749 0 272000 -200.28749 -200.28749 4.7296005e-09 -1.3774068e-08 5.8288125e-08 -3.0325255e-08 -200.28749 0 272094 -200.28749 -200.28749 -2.0611861e-09 -5.7608529e-09 -1.0590258e-09 6.3632043e-10 -200.28749 0 Loop time of 39.0536 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 = -200.284998958 -200.287485437 -200.287485437 Force two-norm initial, final = 0.586526 4.81889e-11 Force max component initial, final = 0.537793 2.33496e-11 Final line search alpha, max atom move = 1 2.33496e-11 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.561 | 35.561 | 35.561 | 0.0 | 91.06 Neigh | 1.1664 | 1.1664 | 1.1664 | 0.0 | 2.99 Comm | 0.64089 | 0.64089 | 0.64089 | 0.0 | 1.64 Output | 0.00051451 | 0.00051451 | 0.00051451 | 0.0 | 0.00 Modify | 0.0022483 | 0.0022483 | 0.0022483 | 0.0 | 0.01 Other | | 1.682 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74934 ave 74934 max 74934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74934 Ave neighs/atom = 645.983 Neighbor list builds = 109 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 : 272094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272094 -200.35904 -200.35904 -24.426009 48.756331 15.024685 -137.05904 -200.35904 0 272100 -200.3608 -200.3608 -11.542563 -18.788822 -20.12167 4.2828039 -200.3608 0 272200 -200.36171 -200.36171 0.78750161 0.8881388 5.1748422 -3.7004762 -200.36171 0 272300 -200.36177 -200.36177 -0.11120143 -0.58855809 -0.46240605 0.71735984 -200.36177 0 272400 -200.36178 -200.36178 -0.026483542 0.23198669 -0.22014624 -0.09129107 -200.36178 0 272500 -200.36178 -200.36178 0.062211029 -0.32860956 0.22246069 0.29278196 -200.36178 0 272600 -200.36178 -200.36178 -0.042682699 -0.036349148 -0.072176364 -0.019522587 -200.36178 0 272700 -200.36178 -200.36178 0.0094000943 0.02173174 0.011556476 -0.0050879333 -200.36178 0 272800 -200.36178 -200.36178 0.014243211 0.01483393 0.01370062 0.014195085 -200.36178 0 272900 -200.36178 -200.36178 0.00070757882 -9.1644576e-05 0.001752926 0.00046145507 -200.36178 0 273000 -200.36178 -200.36178 -3.0208557e-05 1.8725712e-05 -8.9337906e-05 -2.0013477e-05 -200.36178 0 273100 -200.36178 -200.36178 2.3001408e-06 1.2795741e-07 5.735198e-06 1.0372669e-06 -200.36178 0 273200 -200.36178 -200.36178 7.6268094e-09 4.4569935e-07 -5.2036322e-07 9.7544298e-08 -200.36178 0 273300 -200.36178 -200.36178 1.2951682e-08 1.1372131e-08 5.0666277e-08 -2.3183363e-08 -200.36178 0 273347 -200.36178 -200.36178 2.8050038e-10 -4.6607463e-10 4.8856555e-10 8.1901022e-10 -200.36178 0 Loop time of 52.0509 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 = -200.359044108 -200.361778097 -200.361778097 Force two-norm initial, final = 0.602221 6.33024e-12 Force max component initial, final = 0.55567 3.32124e-12 Final line search alpha, max atom move = 1 3.32124e-12 Iterations, force evaluations = 1253 2506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.446 | 47.446 | 47.446 | 0.0 | 91.15 Neigh | 1.6752 | 1.6752 | 1.6752 | 0.0 | 3.22 Comm | 0.76082 | 0.76082 | 0.76082 | 0.0 | 1.46 Output | 0.00070453 | 0.00070453 | 0.00070453 | 0.0 | 0.00 Modify | 0.023394 | 0.023394 | 0.023394 | 0.0 | 0.04 Other | | 2.145 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9353 ave 9353 max 9353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74818 ave 74818 max 74818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74818 Ave neighs/atom = 644.983 Neighbor list builds = 143 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 : 273347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273347 -200.43356 -200.43356 -24.223318 43.201958 19.326775 -135.19869 -200.43356 0 273400 -200.43614 -200.43614 15.872975 20.015537 4.9593013 22.644087 -200.43614 0 273500 -200.4363 -200.4363 -0.096416966 -0.97954968 -0.71227574 1.4025745 -200.4363 0 273600 -200.43631 -200.43631 -0.007253766 -0.23923508 -0.99648512 1.2139589 -200.43631 0 273700 -200.43631 -200.43631 1.3749195 2.8722391 1.411472 -0.1589527 -200.43631 0 273800 -200.43631 -200.43631 -0.039521001 -0.035245051 0.0399869 -0.12330485 -200.43631 0 273900 -200.43631 -200.43631 -0.011867627 -0.057526015 -0.22702268 0.24894581 -200.43631 0 274000 -200.43631 -200.43631 0.016475689 0.045374665 0.14796135 -0.14390894 -200.43631 0 274100 -200.43631 -200.43631 -0.0089642945 -0.0025290209 -0.015157182 -0.00920668 -200.43631 0 274118 -200.43631 -200.43631 -0.0024567449 -0.00040503578 -0.0042371139 -0.0027280849 -200.43631 0 Loop time of 33.8976 on 1 procs for 771 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.433561574 -200.436311105 -200.436311105 Force two-norm initial, final = 0.590046 2.25694e-05 Force max component initial, final = 0.547983 1.71696e-05 Final line search alpha, max atom move = 1 1.71696e-05 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.39 | 29.39 | 29.39 | 0.0 | 86.70 Neigh | 2.5146 | 2.5146 | 2.5146 | 0.0 | 7.42 Comm | 0.59086 | 0.59086 | 0.59086 | 0.0 | 1.74 Output | 0.00046277 | 0.00046277 | 0.00046277 | 0.0 | 0.00 Modify | 0.0018313 | 0.0018313 | 0.0018313 | 0.0 | 0.01 Other | | 1.4 | | | 4.13 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: 74890 ave 74890 max 74890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74890 Ave neighs/atom = 645.603 Neighbor list builds = 228 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 274118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274118 -200.50482 -200.50482 -23.002429 34.058473 24.211951 -127.27771 -200.50482 0 274200 -200.50723 -200.50723 -0.3077156 1.4751767 -1.4379457 -0.96037776 -200.50723 0 274300 -200.50729 -200.50729 -1.7477728 -3.8044925 -0.0031595765 -1.4356665 -200.50729 0 274400 -200.5073 -200.5073 -0.41976381 -1.0344811 -1.3922406 1.1674303 -200.5073 0 274500 -200.50732 -200.50732 -0.20636608 -1.3820156 0.551117 0.21180032 -200.50732 0 274600 -200.50732 -200.50732 -0.018428198 -0.011906283 -0.10687762 0.063499311 -200.50732 0 274700 -200.50732 -200.50732 0.0027227351 -0.11490134 0.12292654 0.00014300569 -200.50732 0 274800 -200.50732 -200.50732 0.047267246 0.10734703 -0.02618634 0.060641045 -200.50732 0 274900 -200.50732 -200.50732 0.0015982352 0.001668294 -0.001659214 0.0047856255 -200.50732 0 275000 -200.50732 -200.50732 -1.8595961e-05 -2.344564e-05 -4.3156724e-05 1.0814482e-05 -200.50732 0 275045 -200.50732 -200.50732 0.00013050009 0.00019703933 0.00015421554 4.0245408e-05 -200.50732 0 Loop time of 39.5997 on 1 procs for 927 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.504819605 -200.507324319 -200.507324319 Force two-norm initial, final = 0.551946 1.02792e-06 Force max component initial, final = 0.515748 7.98065e-07 Final line search alpha, max atom move = 1 7.98065e-07 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.448 | 35.448 | 35.448 | 0.0 | 89.52 Neigh | 2.1581 | 2.1581 | 2.1581 | 0.0 | 5.45 Comm | 0.50047 | 0.50047 | 0.50047 | 0.0 | 1.26 Output | 0.00047803 | 0.00047803 | 0.00047803 | 0.0 | 0.00 Modify | 0.0021896 | 0.0021896 | 0.0021896 | 0.0 | 0.01 Other | | 1.49 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74906 ave 74906 max 74906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74906 Ave neighs/atom = 645.741 Neighbor list builds = 192 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 : 275045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275045 -200.5688 -200.5688 -20.285466 21.303041 29.774175 -111.93361 -200.5688 0 275100 -200.57063 -200.57063 0.23153142 -3.6164491 4.5254374 -0.21439411 -200.57063 0 275200 -200.5708 -200.5708 -0.2772584 -0.20659958 0.14403501 -0.76921063 -200.5708 0 275300 -200.57081 -200.57081 -0.052956722 0.020900805 -0.64852711 0.46875614 -200.57081 0 275400 -200.57081 -200.57081 0.031603564 0.076379739 0.063770315 -0.045339362 -200.57081 0 275500 -200.57081 -200.57081 -0.022074831 -0.023533626 -0.031737409 -0.01095346 -200.57081 0 275600 -200.57081 -200.57081 -0.0021058684 -0.0019580381 -0.0031635706 -0.0011959964 -200.57081 0 275700 -200.57081 -200.57081 -3.6504972e-05 9.056913e-05 2.3432083e-05 -0.00022351613 -200.57081 0 275800 -200.57081 -200.57081 1.6659286e-06 2.1853296e-05 2.3264804e-05 -4.0120314e-05 -200.57081 0 275900 -200.57081 -200.57081 7.9854252e-06 5.1836053e-05 -2.4316774e-05 -3.5630038e-06 -200.57081 0 276000 -200.57081 -200.57081 2.9020491e-06 6.4830181e-06 -5.8876305e-07 2.8118923e-06 -200.57081 0 276026 -200.57081 -200.57081 8.6196726e-06 1.3282654e-05 -3.0505989e-06 1.5626963e-05 -200.57081 0 Loop time of 41.0607 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 = -200.568804263 -200.570811207 -200.570811207 Force two-norm initial, final = 0.485364 8.81757e-08 Force max component initial, final = 0.453466 6.33239e-08 Final line search alpha, max atom move = 1 6.33239e-08 Iterations, force evaluations = 981 1961 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.181 | 37.181 | 37.181 | 0.0 | 90.55 Neigh | 1.5256 | 1.5256 | 1.5256 | 0.0 | 3.72 Comm | 0.65834 | 0.65834 | 0.65834 | 0.0 | 1.60 Output | 0.00054836 | 0.00054836 | 0.00054836 | 0.0 | 0.00 Modify | 0.0022919 | 0.0022919 | 0.0022919 | 0.0 | 0.01 Other | | 1.693 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74894 ave 74894 max 74894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74894 Ave neighs/atom = 645.638 Neighbor list builds = 140 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 276026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276026 -200.62162 -200.62162 -16.590636 5.8865869 35.621327 -91.279822 -200.62162 0 276100 -200.62285 -200.62285 -2.3258068 -4.8071315 -10.161643 7.9913542 -200.62285 0 276200 -200.62295 -200.62295 1.5416693 1.7937784 2.4500372 0.38119225 -200.62295 0 276300 -200.62298 -200.62298 1.0280143 1.7534731 1.7032964 -0.37272667 -200.62298 0 276400 -200.62299 -200.62299 -0.023762502 0.016680618 -0.060552524 -0.027415602 -200.62299 0 276500 -200.62299 -200.62299 -0.086712419 -0.022598236 -0.07229312 -0.1652459 -200.62299 0 276600 -200.62299 -200.62299 0.0289935 0.25240416 -0.25107226 0.0856486 -200.62299 0 276700 -200.62299 -200.62299 -0.005596816 -0.0097352998 -0.010966418 0.0039112696 -200.62299 0 276800 -200.62299 -200.62299 -0.0036757955 -0.0042092059 -0.0060856873 -0.0007324934 -200.62299 0 276845 -200.62299 -200.62299 -1.622642e-05 -0.0029725474 0.0015620218 0.0013618463 -200.62299 0 Loop time of 37.4959 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 = -200.621618126 -200.622986322 -200.622986322 Force two-norm initial, final = 0.404305 1.56728e-05 Force max component initial, final = 0.369721 1.20374e-05 Final line search alpha, max atom move = 1 1.20374e-05 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.012 | 31.012 | 31.012 | 0.0 | 82.71 Neigh | 4.2082 | 4.2082 | 4.2082 | 0.0 | 11.22 Comm | 0.78249 | 0.78249 | 0.78249 | 0.0 | 2.09 Output | 0.00043368 | 0.00043368 | 0.00043368 | 0.0 | 0.00 Modify | 0.022362 | 0.022362 | 0.022362 | 0.0 | 0.06 Other | | 1.47 | | | 3.92 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: 74898 ave 74898 max 74898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74898 Ave neighs/atom = 645.672 Neighbor list builds = 380 Dangerous builds = 275 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 276845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276845 -200.66016 -200.66016 -11.927677 -11.336991 41.191813 -65.637854 -200.66016 0 276900 -200.66087 -200.66087 0.56298582 -0.43979734 3.73986 -1.6111052 -200.66087 0 277000 -200.6609 -200.6609 -0.64329092 -1.0981237 -0.34738259 -0.48436649 -200.6609 0 277100 -200.6609 -200.6609 0.067080889 0.32941639 -0.1076675 -0.020506221 -200.6609 0 277200 -200.6609 -200.6609 -0.5013542 -0.37754224 -0.51155129 -0.61496906 -200.6609 0 277300 -200.6609 -200.6609 0.23681334 0.30448304 0.35161213 0.054344834 -200.6609 0 277400 -200.6609 -200.6609 -0.050382317 -0.068557191 -0.032949532 -0.049640226 -200.6609 0 277500 -200.6609 -200.6609 0.0074724595 0.0018406631 0.0045195471 0.016057168 -200.6609 0 277600 -200.6609 -200.6609 -0.016581485 0.021168661 -0.02674572 -0.044167395 -200.6609 0 277700 -200.6609 -200.6609 -8.7035076e-05 -0.00025322433 -0.00011784265 0.00010996175 -200.6609 0 277800 -200.6609 -200.6609 4.7787373e-06 4.66356e-07 4.4503979e-06 9.419458e-06 -200.6609 0 277900 -200.6609 -200.6609 -2.9940067e-08 2.9040667e-06 -8.1646932e-07 -2.1774176e-06 -200.6609 0 277993 -200.6609 -200.6609 -1.9928928e-08 -1.6709944e-08 -1.4224327e-08 -2.8852514e-08 -200.6609 0 Loop time of 46.412 on 1 procs for 1148 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.660160126 -200.66090267 -200.66090267 Force two-norm initial, final = 0.321662 1.47728e-10 Force max component initial, final = 0.265819 1.16865e-10 Final line search alpha, max atom move = 1 1.16865e-10 Iterations, force evaluations = 1148 2296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.368 | 43.368 | 43.368 | 0.0 | 93.44 Neigh | 0.39619 | 0.39619 | 0.39619 | 0.0 | 0.85 Comm | 0.60381 | 0.60381 | 0.60381 | 0.0 | 1.30 Output | 0.00060892 | 0.00060892 | 0.00060892 | 0.0 | 0.00 Modify | 0.043299 | 0.043299 | 0.043299 | 0.0 | 0.09 Other | | 2 | | | 4.31 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: 74942 ave 74942 max 74942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74942 Ave neighs/atom = 646.052 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 277993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277993 -200.68273 -200.68273 -7.1174906 -28.905377 45.771033 -38.218128 -200.68273 0 278000 -200.68292 -200.68292 0.73574552 2.2260215 -0.45507009 0.43628519 -200.68292 0 278100 -200.68301 -200.68301 0.038393143 0.69495372 0.23644706 -0.81622135 -200.68301 0 278200 -200.68301 -200.68301 0.13678979 0.42953947 0.57704228 -0.59621237 -200.68301 0 278300 -200.68301 -200.68301 0.31801318 0.36665491 0.47155656 0.11582808 -200.68301 0 278400 -200.68301 -200.68301 0.0018549065 0.088363043 -0.049381812 -0.033416511 -200.68301 0 278500 -200.68301 -200.68301 0.0035266989 0.01469546 0.002886278 -0.0070016415 -200.68301 0 278600 -200.68301 -200.68301 0.015994461 0.019947087 0.010570622 0.017465673 -200.68301 0 278675 -200.68301 -200.68301 -0.0098092252 -0.009661614 -0.019195448 -0.00057061385 -200.68301 0 Loop time of 28.1539 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 = -200.682725101 -200.683012467 -200.683012467 Force two-norm initial, final = 0.270201 8.77844e-05 Force max component initial, final = 0.185342 7.77031e-05 Final line search alpha, max atom move = 1 7.77031e-05 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.063 | 26.063 | 26.063 | 0.0 | 92.57 Neigh | 0.72123 | 0.72123 | 0.72123 | 0.0 | 2.56 Comm | 0.42423 | 0.42423 | 0.42423 | 0.0 | 1.51 Output | 0.00037718 | 0.00037718 | 0.00037718 | 0.0 | 0.00 Modify | 0.022068 | 0.022068 | 0.022068 | 0.0 | 0.08 Other | | 0.9229 | | | 3.28 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: 74838 ave 74838 max 74838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74838 Ave neighs/atom = 645.155 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 : 278675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278675 -200.68942 -200.68942 -1.9170271 -44.005011 48.92659 -10.672661 -200.68942 0 278700 -200.6895 -200.6895 -2.3773708 -2.0568991 -0.47631424 -4.598899 -200.6895 0 278800 -200.6895 -200.6895 0.041421027 0.024048486 0.02834871 0.071865885 -200.6895 0 278900 -200.6895 -200.6895 -0.0044333531 -0.0047385242 0.030697762 -0.039259297 -200.6895 0 278969 -200.6895 -200.6895 0.0030678338 0.007097573 0.0028566024 -0.00075067404 -200.6895 0 Loop time of 11.9973 on 1 procs for 294 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.689415363 -200.689498501 -200.689498501 Force two-norm initial, final = 0.270146 3.70518e-05 Force max component initial, final = 0.198108 2.87461e-05 Final line search alpha, max atom move = 1 2.87461e-05 Iterations, force evaluations = 294 588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.155 | 11.155 | 11.155 | 0.0 | 92.98 Neigh | 0.19003 | 0.19003 | 0.19003 | 0.0 | 1.58 Comm | 0.18035 | 0.18035 | 0.18035 | 0.0 | 1.50 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.00 Modify | 0.00070333 | 0.00070333 | 0.00070333 | 0.0 | 0.01 Other | | 0.4706 | | | 3.92 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: 74794 ave 74794 max 74794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74794 Ave neighs/atom = 644.776 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 : 278969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278969 -200.6821 -200.6821 2.1462218 -56.703283 50.023158 13.11879 -200.6821 0 279000 -200.6822 -200.6822 -0.11185111 0.088716336 -0.14846085 -0.2758088 -200.6822 0 279100 -200.68221 -200.68221 0.17993491 0.14868894 0.064483314 0.32663247 -200.68221 0 279200 -200.68221 -200.68221 -0.058565377 0.008798833 -0.082668748 -0.10182622 -200.68221 0 279300 -200.68221 -200.68221 -0.034430958 -0.066920966 -0.033944061 -0.0024278453 -200.68221 0 279400 -200.68221 -200.68221 -0.018583043 -0.0070136557 -0.025618461 -0.023117012 -200.68221 0 279500 -200.68221 -200.68221 0.00038705532 0.00257179 0.0038116822 -0.0052223063 -200.68221 0 279552 -200.68221 -200.68221 0.0014644417 0.0011590001 0.0016148002 0.0016195248 -200.68221 0 Loop time of 23.7154 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 = -200.68209831 -200.682206322 -200.682206322 Force two-norm initial, final = 0.310965 1.04597e-05 Force max component initial, final = 0.229592 6.55724e-06 Final line search alpha, max atom move = 1 6.55724e-06 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.069 | 22.069 | 22.069 | 0.0 | 93.06 Neigh | 0.24673 | 0.24673 | 0.24673 | 0.0 | 1.04 Comm | 0.26162 | 0.26162 | 0.26162 | 0.0 | 1.10 Output | 0.00033593 | 0.00033593 | 0.00033593 | 0.0 | 0.00 Modify | 0.021778 | 0.021778 | 0.021778 | 0.0 | 0.09 Other | | 1.116 | | | 4.71 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: 74790 ave 74790 max 74790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74790 Ave neighs/atom = 644.741 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 : 279552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279552 -200.66063 -200.66063 7.0702231 -1.2303995 -15.15576 37.596829 -200.66063 0 279600 -200.66086 -200.66086 -0.33100988 -0.39265575 0.051042491 -0.65141638 -200.66086 0 279700 -200.66087 -200.66087 0.037673136 0.01503281 0.047183369 0.050803229 -200.66087 0 279800 -200.66087 -200.66087 -0.0066303767 -0.0058365433 -0.0045540641 -0.0095005226 -200.66087 0 279900 -200.66087 -200.66087 -0.00025057951 -0.00022543695 -0.00023335547 -0.0002929461 -200.66087 0 279964 -200.66087 -200.66087 7.9208248e-07 -4.6650868e-05 3.0700561e-05 1.8326555e-05 -200.66087 0 Loop time of 17.1472 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 = -200.660634823 -200.660869548 -200.660869548 Force two-norm initial, final = 0.167069 3.76336e-07 Force max component initial, final = 0.152233 1.88906e-07 Final line search alpha, max atom move = 1 1.88906e-07 Iterations, force evaluations = 412 823 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.793 | 15.793 | 15.793 | 0.0 | 92.10 Neigh | 0.54185 | 0.54185 | 0.54185 | 0.0 | 3.16 Comm | 0.17233 | 0.17233 | 0.17233 | 0.0 | 1.00 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.00 Modify | 0.00097179 | 0.00097179 | 0.00097179 | 0.0 | 0.01 Other | | 0.6392 | | | 3.73 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: 74786 ave 74786 max 74786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74786 Ave neighs/atom = 644.707 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 : 279964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279964 -200.63848 -200.63848 7.2475462 -63.302263 45.315794 39.729107 -200.63848 0 280000 -200.63879 -200.63879 -1.1443615 -3.8788241 -0.84972459 1.2954643 -200.63879 0 280100 -200.6388 -200.6388 -0.093739388 0.27348926 -0.76940374 0.21469632 -200.6388 0 280200 -200.63881 -200.63881 -0.29810121 -0.2313936 -0.45002202 -0.21288803 -200.63881 0 280300 -200.63881 -200.63881 0.046504467 -0.079591626 0.015210727 0.2038943 -200.63881 0 280400 -200.63881 -200.63881 0.020816627 0.031648634 -0.01093579 0.041737036 -200.63881 0 280500 -200.63881 -200.63881 0.0069815997 0.01473114 -0.0014305767 0.0076442356 -200.63881 0 280600 -200.63881 -200.63881 0.0064254646 0.025322569 -0.0069391927 0.00089301765 -200.63881 0 280700 -200.63881 -200.63881 0.00017421812 0.001205103 0.0014479781 -0.0021304267 -200.63881 0 280800 -200.63881 -200.63881 -0.0014856867 -0.0017376778 -0.00039801596 -0.0023213662 -200.63881 0 280900 -200.63881 -200.63881 -0.00011682103 -0.00010396192 -0.00011227239 -0.00013422877 -200.63881 0 280919 -200.63881 -200.63881 -1.6814238e-06 0.00018628063 -7.7163903e-05 -0.000114161 -200.63881 0 Loop time of 39.1329 on 1 procs for 955 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.638483304 -200.638813741 -200.638813741 Force two-norm initial, final = 0.355399 1.27339e-06 Force max component initial, final = 0.256332 7.54651e-07 Final line search alpha, max atom move = 1 7.54651e-07 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.032 | 36.032 | 36.032 | 0.0 | 92.08 Neigh | 0.63609 | 0.63609 | 0.63609 | 0.0 | 1.63 Comm | 0.56997 | 0.56997 | 0.56997 | 0.0 | 1.46 Output | 0.00054073 | 0.00054073 | 0.00054073 | 0.0 | 0.00 Modify | 0.0022728 | 0.0022728 | 0.0022728 | 0.0 | 0.01 Other | | 1.892 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74702 ave 74702 max 74702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74702 Ave neighs/atom = 643.983 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 : 280919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280919 -200.61004 -200.61004 9.6225438 -65.59422 42.756392 51.705459 -200.61004 0 281000 -200.61053 -200.61053 0.70511769 0.73161095 0.48789871 0.89584341 -200.61053 0 281100 -200.61053 -200.61053 0.0040691029 -0.37936668 -0.12835651 0.5199305 -200.61053 0 281200 -200.61053 -200.61053 -0.1573879 -0.11901484 -0.43430507 0.081156192 -200.61053 0 281300 -200.61053 -200.61053 0.029829934 0.10550328 -0.25964542 0.24363194 -200.61053 0 281400 -200.61053 -200.61053 -0.0068263387 0.0042355662 0.00062024018 -0.025334822 -200.61053 0 281500 -200.61053 -200.61053 0.00033618993 0.00027848138 0.00040707245 0.00032301596 -200.61053 0 281600 -200.61053 -200.61053 -1.1134432e-05 -1.8481165e-05 -7.4599973e-06 -7.4621335e-06 -200.61053 0 281700 -200.61053 -200.61053 -4.0751007e-08 -3.3032762e-08 -4.6522253e-08 -4.2698006e-08 -200.61053 0 281790 -200.61053 -200.61053 -5.3665142e-08 -7.316556e-08 -5.3648041e-08 -3.4181825e-08 -200.61053 0 Loop time of 35.6611 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 = -200.610044437 -200.610531559 -200.610531559 Force two-norm initial, final = 0.382222 4.01693e-10 Force max component initial, final = 0.265629 2.96429e-10 Final line search alpha, max atom move = 1 2.96429e-10 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.112 | 33.112 | 33.112 | 0.0 | 92.85 Neigh | 0.65337 | 0.65337 | 0.65337 | 0.0 | 1.83 Comm | 0.45141 | 0.45141 | 0.45141 | 0.0 | 1.27 Output | 0.00043607 | 0.00043607 | 0.00043607 | 0.0 | 0.00 Modify | 0.0020366 | 0.0020366 | 0.0020366 | 0.0 | 0.01 Other | | 1.442 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74390 ave 74390 max 74390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74390 Ave neighs/atom = 641.293 Neighbor list builds = 51 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 : 281790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281790 -200.57925 -200.57925 10.13176 -63.815123 38.427541 55.782862 -200.57925 0 281800 -200.57966 -200.57966 7.9665693 15.339409 3.5088915 5.0514071 -200.57966 0 281900 -200.57979 -200.57979 -0.60856226 2.2213781 -2.2789624 -1.7681024 -200.57979 0 282000 -200.57979 -200.57979 -0.10411029 -0.55227065 -0.016885351 0.25682514 -200.57979 0 282100 -200.57979 -200.57979 0.044623089 0.0014923467 0.066300056 0.066076864 -200.57979 0 282200 -200.57979 -200.57979 0.060540704 0.0029832647 0.038824144 0.13981471 -200.57979 0 282300 -200.57979 -200.57979 -0.0040919692 0.012609743 0.0076243068 -0.032509957 -200.57979 0 282400 -200.57979 -200.57979 -0.0040970415 0.024524682 0.033332772 -0.070148579 -200.57979 0 282500 -200.57979 -200.57979 -0.011698458 0.0037560201 -0.0098991153 -0.028952279 -200.57979 0 282600 -200.57979 -200.57979 -0.0009760748 -0.0012270806 -0.00094413072 -0.00075701309 -200.57979 0 282700 -200.57979 -200.57979 5.837025e-05 -0.00089028605 0.0011306928 -6.5296017e-05 -200.57979 0 282800 -200.57979 -200.57979 -9.6947485e-05 -0.00034040285 1.0446623e-05 3.9113775e-05 -200.57979 0 282900 -200.57979 -200.57979 -3.6147965e-07 2.370715e-07 -9.9306905e-07 -3.2844141e-07 -200.57979 0 283000 -200.57979 -200.57979 2.4993515e-09 -1.7448637e-09 -4.2327655e-09 1.3475684e-08 -200.57979 0 283052 -200.57979 -200.57979 -5.2994934e-11 1.0222064e-11 3.2543255e-11 -2.0175012e-10 -200.57979 0 Loop time of 51.3942 on 1 procs for 1262 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.579245043 -200.579788612 -200.579788612 Force two-norm initial, final = 0.379565 3.01894e-12 Force max component initial, final = 0.258446 8.16963e-13 Final line search alpha, max atom move = 1 8.16963e-13 Iterations, force evaluations = 1262 2523 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.86 | 47.86 | 47.86 | 0.0 | 93.12 Neigh | 0.52073 | 0.52073 | 0.52073 | 0.0 | 1.01 Comm | 0.72144 | 0.72144 | 0.72144 | 0.0 | 1.40 Output | 0.00072336 | 0.00072336 | 0.00072336 | 0.0 | 0.00 Modify | 0.023393 | 0.023393 | 0.023393 | 0.0 | 0.05 Other | | 2.268 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74130 ave 74130 max 74130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74130 Ave neighs/atom = 639.052 Neighbor list builds = 46 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 283052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283052 -200.54951 -200.54951 10.151918 -57.080589 32.855042 54.6813 -200.54951 0 283100 -200.54997 -200.54997 -1.2477717 -1.8493155 -0.92233453 -0.97166518 -200.54997 0 283200 -200.55 -200.55 0.57997591 2.5191968 0.34666693 -1.125936 -200.55 0 283300 -200.55001 -200.55001 -0.012440478 -0.023323549 -0.023438189 0.0094403053 -200.55001 0 283400 -200.55001 -200.55001 0.01141278 -0.00392256 -0.0041532966 0.042314196 -200.55001 0 283500 -200.55001 -200.55001 -0.009009774 -0.003774225 -0.0093501268 -0.01390497 -200.55001 0 283600 -200.55001 -200.55001 0.00030832099 0.0020035947 0.0053182005 -0.0063968322 -200.55001 0 283700 -200.55001 -200.55001 -0.00023527039 -0.00049817548 -0.00048983556 0.00028219986 -200.55001 0 283800 -200.55001 -200.55001 -2.3992265e-06 -1.9994819e-06 -1.2767987e-06 -3.9213988e-06 -200.55001 0 283900 -200.55001 -200.55001 5.7369827e-09 -4.1941275e-08 6.0783233e-08 -1.6310103e-09 -200.55001 0 284000 -200.55001 -200.55001 -3.9965271e-08 -8.0924152e-08 -2.4555069e-08 -1.4416591e-08 -200.55001 0 284100 -200.55001 -200.55001 -1.0644111e-10 5.4523925e-10 -5.4553905e-10 -3.1902354e-10 -200.55001 0 284120 -200.55001 -200.55001 -1.4698728e-10 -5.4662177e-11 -1.8788135e-10 -1.9841832e-10 -200.55001 0 Loop time of 44.0318 on 1 procs for 1068 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.549508843 -200.550006772 -200.550006772 Force two-norm initial, final = 0.349432 1.52399e-12 Force max component initial, final = 0.23119 8.03543e-13 Final line search alpha, max atom move = 1 8.03543e-13 Iterations, force evaluations = 1068 2135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.556 | 40.556 | 40.556 | 0.0 | 92.11 Neigh | 0.91695 | 0.91695 | 0.91695 | 0.0 | 2.08 Comm | 0.7326 | 0.7326 | 0.7326 | 0.0 | 1.66 Output | 0.00064588 | 0.00064588 | 0.00064588 | 0.0 | 0.00 Modify | 0.0024643 | 0.0024643 | 0.0024643 | 0.0 | 0.01 Other | | 1.823 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74130 ave 74130 max 74130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74130 Ave neighs/atom = 639.052 Neighbor list builds = 81 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 : 284120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284120 -200.52362 -200.52362 8.3677258 -48.215098 26.316658 47.001617 -200.52362 0 284200 -200.52398 -200.52398 0.21177206 0.04455719 0.10700876 0.48375024 -200.52398 0 284300 -200.52399 -200.52399 0.21827635 0.4927823 0.22540902 -0.063362277 -200.52399 0 284400 -200.52399 -200.52399 0.17836061 0.21037964 0.36549997 -0.040797772 -200.52399 0 284500 -200.52399 -200.52399 -0.34936147 0.17532569 -0.66043109 -0.562979 -200.52399 0 284600 -200.52399 -200.52399 -0.028442955 -0.022905895 0.086003084 -0.14842605 -200.52399 0 284700 -200.52399 -200.52399 -0.028683627 0.037967804 -0.08413196 -0.039886725 -200.52399 0 284800 -200.52399 -200.52399 -0.0027423339 -0.0043070667 0.0060944852 -0.01001442 -200.52399 0 284900 -200.52399 -200.52399 -1.5950861e-06 -1.0712773e-05 3.4460302e-06 2.4814844e-06 -200.52399 0 284907 -200.52399 -200.52399 4.5596056e-07 -3.992122e-06 4.138713e-06 1.2212907e-06 -200.52399 0 Loop time of 32.4405 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 = linesearch alpha is zero Energy initial, next-to-last, final = -200.523620565 -200.523990238 -200.523990238 Force two-norm initial, final = 0.295283 4.20406e-08 Force max component initial, final = 0.195299 1.67629e-08 Final line search alpha, max atom move = 0.5 8.38143e-09 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.905 | 29.905 | 29.905 | 0.0 | 92.19 Neigh | 0.59563 | 0.59563 | 0.59563 | 0.0 | 1.84 Comm | 0.52326 | 0.52326 | 0.52326 | 0.0 | 1.61 Output | 0.020784 | 0.020784 | 0.020784 | 0.0 | 0.06 Modify | 0.038579 | 0.038579 | 0.038579 | 0.0 | 0.12 Other | | 1.357 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74358 ave 74358 max 74358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74358 Ave neighs/atom = 641.017 Neighbor list builds = 52 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 284907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284907 -200.50368 -200.50368 6.8147732 -35.511757 19.369435 36.586641 -200.50368 0 285000 -200.50389 -200.50389 -0.79367944 -0.933437 -1.0909471 -0.35665422 -200.50389 0 285100 -200.5039 -200.5039 -0.59734634 -0.47211452 -0.73689277 -0.58303173 -200.5039 0 285200 -200.5039 -200.5039 -0.21676453 -0.34364388 -0.23674114 -0.069908574 -200.5039 0 285300 -200.5039 -200.5039 0.038357349 0.2105762 -0.018048921 -0.077455236 -200.5039 0 285400 -200.5039 -200.5039 0.0094146651 0.036120212 0.013667866 -0.021544083 -200.5039 0 285500 -200.5039 -200.5039 -0.0026274324 -0.0073849657 -0.020536438 0.020039106 -200.5039 0 285600 -200.5039 -200.5039 0.00092828199 0.0025920693 0.0043038202 -0.0041110436 -200.5039 0 285700 -200.5039 -200.5039 -0.00023176968 -6.6815519e-05 -0.00014063149 -0.00048786204 -200.5039 0 285780 -200.5039 -200.5039 0.00020874689 0.00027226042 0.00018861938 0.00016536089 -200.5039 0 Loop time of 36.2741 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 = -200.503680076 -200.503899286 -200.503899286 Force two-norm initial, final = 0.222891 2.05781e-06 Force max component initial, final = 0.148208 1.10317e-06 Final line search alpha, max atom move = 1 1.10317e-06 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.213 | 33.213 | 33.213 | 0.0 | 91.56 Neigh | 0.84201 | 0.84201 | 0.84201 | 0.0 | 2.32 Comm | 0.75704 | 0.75704 | 0.75704 | 0.0 | 2.09 Output | 0.00041127 | 0.00041127 | 0.00041127 | 0.0 | 0.00 Modify | 0.022363 | 0.022363 | 0.022363 | 0.0 | 0.06 Other | | 1.439 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74322 ave 74322 max 74322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74322 Ave neighs/atom = 640.707 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 : 285780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285780 -200.49115 -200.49115 4.4706595 -21.937859 11.545261 23.804577 -200.49115 0 285800 -200.49123 -200.49123 -2.033747 -2.5201925 0.0090165527 -3.590065 -200.49123 0 285900 -200.49124 -200.49124 -0.034014241 -0.050649258 -0.10438897 0.052995507 -200.49124 0 286000 -200.49124 -200.49124 -0.25506276 -0.3251877 -0.20841148 -0.23158911 -200.49124 0 286100 -200.49124 -200.49124 0.040558312 0.028641499 0.11127266 -0.018239223 -200.49124 0 286200 -200.49124 -200.49124 -0.02613433 -0.015355565 -0.0065168622 -0.056530562 -200.49124 0 286300 -200.49124 -200.49124 0.0035910458 0.017669172 0.011232606 -0.018128641 -200.49124 0 286400 -200.49124 -200.49124 -0.036833409 -0.034213209 -0.046216196 -0.030070822 -200.49124 0 286500 -200.49124 -200.49124 -0.0011664037 7.9120064e-05 -0.0013051249 -0.0022732063 -200.49124 0 286600 -200.49124 -200.49124 0.0049141777 0.0081566957 0.010818007 -0.0042321699 -200.49124 0 286604 -200.49124 -200.49124 0.0028770417 0.0033850397 0.0043756043 0.00087048125 -200.49124 0 Loop time of 33.7251 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 = -200.491150415 -200.491239964 -200.491239964 Force two-norm initial, final = 0.140482 2.6524e-05 Force max component initial, final = 0.0964356 1.77257e-05 Final line search alpha, max atom move = 1 1.77257e-05 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.4 | 31.4 | 31.4 | 0.0 | 93.11 Neigh | 0.33222 | 0.33222 | 0.33222 | 0.0 | 0.99 Comm | 0.60685 | 0.60685 | 0.60685 | 0.0 | 1.80 Output | 0.00048065 | 0.00048065 | 0.00048065 | 0.0 | 0.00 Modify | 0.018273 | 0.018273 | 0.018273 | 0.0 | 0.05 Other | | 1.367 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74146 ave 74146 max 74146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74146 Ave neighs/atom = 639.19 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 : 286604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286604 -200.48688 -200.48688 1.3594034 -7.7019168 3.9750358 7.805091 -200.48688 0 286700 -200.48689 -200.48689 0.048383845 0.0049468139 0.15291961 -0.012714887 -200.48689 0 286800 -200.48689 -200.48689 0.029860124 0.10436039 -0.025358902 0.010578886 -200.48689 0 286900 -200.48689 -200.48689 -0.090616744 -0.093107174 -0.073410475 -0.10533258 -200.48689 0 287000 -200.48689 -200.48689 0.00052691337 -0.0020120263 0.0097888442 -0.0061960778 -200.48689 0 287100 -200.48689 -200.48689 0.0025289864 0.010405005 0.0013307664 -0.0041488123 -200.48689 0 287105 -200.48689 -200.48689 -0.0015326321 -0.001229066 -0.0081040649 0.0047352347 -200.48689 0 Loop time of 20.4519 on 1 procs for 501 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.48687602 -200.486889087 -200.486889087 Force two-norm initial, final = 0.047803 5.11849e-05 Force max component initial, final = 0.0316208 3.28317e-05 Final line search alpha, max atom move = 1 3.28317e-05 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.217 | 19.217 | 19.217 | 0.0 | 93.96 Neigh | 0.22337 | 0.22337 | 0.22337 | 0.0 | 1.09 Comm | 0.33728 | 0.33728 | 0.33728 | 0.0 | 1.65 Output | 0.00031257 | 0.00031257 | 0.00031257 | 0.0 | 0.00 Modify | 0.017477 | 0.017477 | 0.017477 | 0.0 | 0.09 Other | | 0.6562 | | | 3.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74174 ave 74174 max 74174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74174 Ave neighs/atom = 639.431 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 : 287105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287105 -200.49111 -200.49111 -1.2311315 7.4496617 -3.7177199 -7.4253362 -200.49111 0 287200 -200.49113 -200.49113 -0.010515295 0.00773804 0.30544116 -0.34472508 -200.49113 0 287300 -200.49113 -200.49113 0.065546778 0.22252104 -0.033851246 0.007970538 -200.49113 0 287400 -200.49113 -200.49113 0.10188876 0.17084928 0.086000406 0.048816607 -200.49113 0 287500 -200.49113 -200.49113 0.0089678702 0.049936108 -0.011096385 -0.011936112 -200.49113 0 287600 -200.49113 -200.49113 -0.014453004 -0.042625271 -0.024271406 0.023537666 -200.49113 0 287700 -200.49113 -200.49113 0.043616666 0.050244838 0.027974976 0.052630184 -200.49113 0 287800 -200.49113 -200.49113 0.0095183921 0.019289619 0.03749323 -0.028227673 -200.49113 0 287900 -200.49113 -200.49113 0.007337927 0.0099476702 -0.0017205948 0.013786706 -200.49113 0 288000 -200.49113 -200.49113 0.0021626714 0.0023406054 0.0022743003 0.0018731084 -200.49113 0 288100 -200.49113 -200.49113 7.8746176e-05 4.8287975e-05 0.00015455952 3.3391028e-05 -200.49113 0 288162 -200.49113 -200.49113 -1.2002025e-08 2.0053282e-06 3.5770876e-08 -2.0771051e-06 -200.49113 0 Loop time of 44.6735 on 1 procs for 1057 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.491113994 -200.491125755 -200.491125755 Force two-norm initial, final = 0.0457234 1.86677e-07 Force max component initial, final = 0.0301812 3.33949e-08 Final line search alpha, max atom move = 0.5 1.66974e-08 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.508 | 42.508 | 42.508 | 0.0 | 95.15 Neigh | 0.097485 | 0.097485 | 0.097485 | 0.0 | 0.22 Comm | 0.66918 | 0.66918 | 0.66918 | 0.0 | 1.50 Output | 0.016863 | 0.016863 | 0.016863 | 0.0 | 0.04 Modify | 0.0024807 | 0.0024807 | 0.0024807 | 0.0 | 0.01 Other | | 1.379 | | | 3.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74142 ave 74142 max 74142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74142 Ave neighs/atom = 639.155 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 : 288162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288162 -200.50359 -200.50359 -4.2975743 21.34124 -11.48054 -22.753423 -200.50359 0 288200 -200.50366 -200.50366 -0.45413024 1.0911725 0.72939369 -3.1829569 -200.50366 0 288300 -200.50367 -200.50367 0.58341629 0.7634598 0.59979225 0.38699682 -200.50367 0 288400 -200.50367 -200.50367 0.14742794 0.3152216 0.34507875 -0.21801651 -200.50367 0 288500 -200.50367 -200.50367 -0.12079767 -0.13185411 -0.0069006597 -0.22363826 -200.50367 0 288600 -200.50367 -200.50367 -0.052950979 -0.0034288621 -0.042066475 -0.1133576 -200.50367 0 288700 -200.50367 -200.50367 0.013582677 0.066863645 0.019266767 -0.045382381 -200.50367 0 288800 -200.50367 -200.50367 -0.0012614975 -0.0022161392 -0.00096991476 -0.00059843849 -200.50367 0 288900 -200.50367 -200.50367 0.00014052937 0.0021248511 0.0014412837 -0.0031445466 -200.50367 0 289000 -200.50367 -200.50367 6.2682858e-07 -2.4504168e-08 1.0630853e-06 8.419046e-07 -200.50367 0 289100 -200.50367 -200.50367 7.0481416e-08 1.777151e-07 2.4197259e-08 9.5318915e-09 -200.50367 0 289200 -200.50367 -200.50367 5.1754326e-08 5.2691523e-08 8.6575605e-08 1.5995851e-08 -200.50367 0 289300 -200.50367 -200.50367 1.7059019e-09 4.750287e-09 -2.4290358e-09 2.7964546e-09 -200.50367 0 289373 -200.50367 -200.50367 2.5028684e-10 7.0718011e-10 -3.841991e-11 8.2100329e-11 -200.50367 0 Loop time of 52.3924 on 1 procs for 1211 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 = -200.503588277 -200.503673326 -200.503673326 Force two-norm initial, final = 0.135893 3.73697e-12 Force max component initial, final = 0.0921811 2.86457e-12 Final line search alpha, max atom move = 1 2.86457e-12 Iterations, force evaluations = 1211 2421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.876 | 48.876 | 48.876 | 0.0 | 93.29 Neigh | 0.51834 | 0.51834 | 0.51834 | 0.0 | 0.99 Comm | 0.82488 | 0.82488 | 0.82488 | 0.0 | 1.57 Output | 0.00068355 | 0.00068355 | 0.00068355 | 0.0 | 0.00 Modify | 0.04366 | 0.04366 | 0.04366 | 0.0 | 0.08 Other | | 2.129 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9371 ave 9371 max 9371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74334 ave 74334 max 74334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74334 Ave neighs/atom = 640.81 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 : 289373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289373 -200.52344 -200.52344 -6.5622288 34.736741 -18.709806 -35.713622 -200.52344 0 289400 -200.52363 -200.52363 0.11017221 1.1328567 0.014560684 -0.8169007 -200.52363 0 289500 -200.52366 -200.52366 -0.21586066 -0.29614045 -0.31083784 -0.04060369 -200.52366 0 289600 -200.52366 -200.52366 0.021027411 0.04848367 0.079087308 -0.064488746 -200.52366 0 289700 -200.52366 -200.52366 -0.062973614 -0.022238033 -0.070040994 -0.096641817 -200.52366 0 289800 -200.52366 -200.52366 -0.0046084842 -0.049644738 0.040308086 -0.0044888009 -200.52366 0 289900 -200.52366 -200.52366 -0.015395939 -0.0015557906 -0.021759415 -0.022872611 -200.52366 0 290000 -200.52366 -200.52366 -0.00051860475 0.0049762076 -0.0052685297 -0.0012634922 -200.52366 0 290036 -200.52366 -200.52366 -0.00022687892 0.0030286835 -0.0033557834 -0.00035353688 -200.52366 0 Loop time of 28.9494 on 1 procs for 663 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 = -200.523443759 -200.52365562 -200.52365562 Force two-norm initial, final = 0.217476 1.99867e-05 Force max component initial, final = 0.144681 1.35954e-05 Final line search alpha, max atom move = 1 1.35954e-05 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.908 | 26.908 | 26.908 | 0.0 | 92.95 Neigh | 0.38098 | 0.38098 | 0.38098 | 0.0 | 1.32 Comm | 0.52062 | 0.52062 | 0.52062 | 0.0 | 1.80 Output | 0.00039101 | 0.00039101 | 0.00039101 | 0.0 | 0.00 Modify | 0.0015731 | 0.0015731 | 0.0015731 | 0.0 | 0.01 Other | | 1.138 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74362 ave 74362 max 74362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74362 Ave neighs/atom = 641.052 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 290036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290036 -200.54922 -200.54922 -8.541021 46.262358 -25.784698 -46.100723 -200.54922 0 290100 -200.54957 -200.54957 -0.21231295 0.545967 -0.7877036 -0.39520226 -200.54957 0 290200 -200.54958 -200.54958 -0.00098214095 -0.15853742 0.094619576 0.060971417 -200.54958 0 290300 -200.54958 -200.54958 -0.083025908 -0.067249799 -0.045532308 -0.13629562 -200.54958 0 290400 -200.54958 -200.54958 0.00018526495 0.072468699 -0.024623774 -0.047289131 -200.54958 0 290500 -200.54958 -200.54958 -0.022905849 -0.11701111 -0.07879865 0.12709221 -200.54958 0 290600 -200.54958 -200.54958 0.021380774 0.015191336 0.034641319 0.014309668 -200.54958 0 290664 -200.54958 -200.54958 0.0009588439 -0.0036320303 -0.0060283241 0.012536886 -200.54958 0 Loop time of 27.647 on 1 procs for 628 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 = -200.549222941 -200.549581757 -200.549581757 Force two-norm initial, final = 0.286812 5.95674e-05 Force max component initial, final = 0.187404 5.07906e-05 Final line search alpha, max atom move = 1 5.07906e-05 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.456 | 25.456 | 25.456 | 0.0 | 92.07 Neigh | 0.65424 | 0.65424 | 0.65424 | 0.0 | 2.37 Comm | 0.51883 | 0.51883 | 0.51883 | 0.0 | 1.88 Output | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 0.00 Modify | 0.0014992 | 0.0014992 | 0.0014992 | 0.0 | 0.01 Other | | 1.017 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74146 ave 74146 max 74146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74146 Ave neighs/atom = 639.19 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 : 290664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290664 -200.57882 -200.57882 -9.7235297 55.317437 -31.802514 -52.685512 -200.57882 0 290700 -200.57926 -200.57926 -0.8598974 0.12404168 -0.6921791 -2.0115548 -200.57926 0 290800 -200.5793 -200.5793 0.28978764 -0.4543658 1.0796518 0.2440769 -200.5793 0 290900 -200.5793 -200.5793 0.11582554 -0.041412958 0.39058909 -0.0016995164 -200.5793 0 291000 -200.5793 -200.5793 0.042963477 -0.068992684 0.20771436 -0.0098312491 -200.5793 0 291100 -200.5793 -200.5793 -0.0017957258 0.045281713 -0.020003138 -0.030665753 -200.5793 0 291200 -200.5793 -200.5793 0.047608292 0.053813033 0.13874621 -0.049734364 -200.5793 0 291300 -200.5793 -200.5793 0.0081900239 0.089434352 -0.034945889 -0.029918391 -200.5793 0 291400 -200.5793 -200.5793 0.0056335689 0.016179378 0.0029078834 -0.0021865544 -200.5793 0 291473 -200.5793 -200.5793 -0.0036649425 -0.0056519969 -0.0030009602 -0.0023418704 -200.5793 0 Loop time of 35.8333 on 1 procs for 809 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.578821417 -200.579302524 -200.579302524 Force two-norm initial, final = 0.337804 3.2222e-05 Force max component initial, final = 0.224068 2.28847e-05 Final line search alpha, max atom move = 1 2.28847e-05 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.939 | 32.939 | 32.939 | 0.0 | 91.92 Neigh | 1.1096 | 1.1096 | 1.1096 | 0.0 | 3.10 Comm | 0.73473 | 0.73473 | 0.73473 | 0.0 | 2.05 Output | 0.00045514 | 0.00045514 | 0.00045514 | 0.0 | 0.00 Modify | 0.0025477 | 0.0025477 | 0.0025477 | 0.0 | 0.01 Other | | 1.047 | | | 2.92 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: 74142 ave 74142 max 74142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74142 Ave neighs/atom = 639.155 Neighbor list builds = 90 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 291473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291473 -200.6095 -200.6095 -9.9453141 61.559575 -37.281374 -54.114143 -200.6095 0 291500 -200.60999 -200.60999 -2.4752498 -11.371899 2.5889803 1.3571695 -200.60999 0 291600 -200.61003 -200.61003 0.066874768 0.53778096 0.063303684 -0.40046034 -200.61003 0 291700 -200.61003 -200.61003 0.3402071 0.18098691 0.57919788 0.26043649 -200.61003 0 291800 -200.61003 -200.61003 -0.019873441 -0.085616154 0.32664157 -0.30064574 -200.61003 0 291900 -200.61003 -200.61003 0.0044713359 0.00046880981 0.021502397 -0.0085571988 -200.61003 0 292000 -200.61003 -200.61003 -0.035572587 -0.025862744 -0.043308043 -0.037546974 -200.61003 0 292100 -200.61003 -200.61003 0.0045395681 0.0013049553 0.0068195603 0.0054941888 -200.61003 0 292180 -200.61003 -200.61003 -0.00018200061 -0.00029815048 -2.2157132e-05 -0.00022569423 -200.61003 0 Loop time of 31.0435 on 1 procs for 707 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.609503426 -200.610032082 -200.610032082 Force two-norm initial, final = 0.367274 1.7071e-06 Force max component initial, final = 0.249332 1.20704e-06 Final line search alpha, max atom move = 1 1.20704e-06 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.012 | 28.012 | 28.012 | 0.0 | 90.24 Neigh | 0.76655 | 0.76655 | 0.76655 | 0.0 | 2.47 Comm | 0.65458 | 0.65458 | 0.65458 | 0.0 | 2.11 Output | 0.00037003 | 0.00037003 | 0.00037003 | 0.0 | 0.00 Modify | 0.0017054 | 0.0017054 | 0.0017054 | 0.0 | 0.01 Other | | 1.608 | | | 5.18 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: 74350 ave 74350 max 74350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74350 Ave neighs/atom = 640.948 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 : 292180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292180 -200.63789 -200.63789 -9.2913703 63.681584 -41.583675 -49.97202 -200.63789 0 292200 -200.63831 -200.63831 -5.8548908 -2.5224085 -5.41641 -9.625854 -200.63831 0 292300 -200.63836 -200.63836 0.45777811 1.5028521 -0.81201672 0.68249896 -200.63836 0 292400 -200.63836 -200.63836 0.2183675 0.41764444 0.036526547 0.20093152 -200.63836 0 292500 -200.63836 -200.63836 0.029489952 0.54763807 -0.18635618 -0.27281203 -200.63836 0 292600 -200.63836 -200.63836 0.027306632 0.024245952 0.044532555 0.013141391 -200.63836 0 292700 -200.63836 -200.63836 -0.0021838664 -0.0022655914 -0.011628931 0.0073429236 -200.63836 0 292800 -200.63836 -200.63836 -0.0061133306 0.018669692 0.0042670237 -0.041276708 -200.63836 0 292829 -200.63836 -200.63836 -0.0090395048 -0.005561858 -0.0085475294 -0.013009127 -200.63836 0 Loop time of 28.4562 on 1 procs for 649 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.637890312 -200.638363769 -200.638363769 Force two-norm initial, final = 0.370737 7.11925e-05 Force max component initial, final = 0.257906 5.26923e-05 Final line search alpha, max atom move = 1 5.26923e-05 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.175 | 26.175 | 26.175 | 0.0 | 91.98 Neigh | 0.60275 | 0.60275 | 0.60275 | 0.0 | 2.12 Comm | 0.52481 | 0.52481 | 0.52481 | 0.0 | 1.84 Output | 0.00041366 | 0.00041366 | 0.00041366 | 0.0 | 0.00 Modify | 0.0015912 | 0.0015912 | 0.0015912 | 0.0 | 0.01 Other | | 1.152 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74578 ave 74578 max 74578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74578 Ave neighs/atom = 642.914 Neighbor list builds = 52 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 292829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292829 -200.66019 -200.66019 -7.0022862 62.113603 -44.299942 -38.820519 -200.66019 0 292900 -200.6605 -200.6605 -2.7867251 -1.0945222 -4.465942 -2.799711 -200.6605 0 293000 -200.66051 -200.66051 -1.0511767 -1.2561009 -1.7693071 -0.12812203 -200.66051 0 293100 -200.66052 -200.66052 -0.00068245851 -0.11691331 0.46934779 -0.35448186 -200.66052 0 293200 -200.66052 -200.66052 -0.17652734 -0.22070867 -0.1223602 -0.18651317 -200.66052 0 293300 -200.66052 -200.66052 -0.028337652 -0.05999111 0.012339957 -0.037361804 -200.66052 0 293400 -200.66052 -200.66052 -0.024719656 -0.039524424 -0.061314421 0.026679879 -200.66052 0 293500 -200.66052 -200.66052 0.035911286 0.039558767 0.011424925 0.056750165 -200.66052 0 293600 -200.66052 -200.66052 -0.001404721 -0.001529426 -0.0012251659 -0.001459571 -200.66052 0 293700 -200.66052 -200.66052 -5.7100719e-05 -3.4143076e-05 -0.00015876777 2.1608688e-05 -200.66052 0 293800 -200.66052 -200.66052 5.2422482e-07 -2.7403071e-06 2.366442e-06 1.9465396e-06 -200.66052 0 293900 -200.66052 -200.66052 4.5065995e-08 -2.52433e-07 2.1990786e-07 1.6772312e-07 -200.66052 0 294000 -200.66052 -200.66052 -8.5295827e-09 -1.5998311e-09 -1.384466e-08 -1.0144257e-08 -200.66052 0 294100 -200.66052 -200.66052 -1.6865765e-09 -4.7058125e-09 -2.8060514e-10 -7.3311946e-11 -200.66052 0 294200 -200.66052 -200.66052 4.7448123e-11 1.4269676e-10 1.3382452e-10 -1.3417691e-10 -200.66052 0 294256 -200.66052 -200.66052 1.0552673e-10 1.5403985e-10 1.317413e-10 3.0799032e-11 -200.66052 0 Loop time of 60.2755 on 1 procs for 1427 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 = -200.660191604 -200.660516251 -200.660516251 Force two-norm initial, final = 0.348088 1.07004e-12 Force max component initial, final = 0.251535 6.23519e-13 Final line search alpha, max atom move = 1 6.23519e-13 Iterations, force evaluations = 1427 2853 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.062 | 55.062 | 55.062 | 0.0 | 91.35 Neigh | 1.7966 | 1.7966 | 1.7966 | 0.0 | 2.98 Comm | 1.1366 | 1.1366 | 1.1366 | 0.0 | 1.89 Output | 0.00080204 | 0.00080204 | 0.00080204 | 0.0 | 0.00 Modify | 0.0033774 | 0.0033774 | 0.0033774 | 0.0 | 0.01 Other | | 2.276 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74706 ave 74706 max 74706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74706 Ave neighs/atom = 644.017 Neighbor list builds = 140 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 294256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294256 -200.67253 -200.67253 -3.8319181 55.430316 -45.353193 -21.572878 -200.67253 0 294300 -200.67268 -200.67268 0.22941445 0.21830593 -0.025477574 0.49541501 -200.67268 0 294400 -200.67268 -200.67268 0.0019603376 -0.051193201 0.042653052 0.014421161 -200.67268 0 294500 -200.67268 -200.67268 -0.32181459 -0.4168637 -0.38498239 -0.16359767 -200.67268 0 294600 -200.67268 -200.67268 0.032671838 -0.078173099 0.068408653 0.10777996 -200.67268 0 294700 -200.67268 -200.67268 -0.0012536201 0.011412616 0.00096580848 -0.016139285 -200.67268 0 294800 -200.67268 -200.67268 -0.0013933959 0.00073085151 -0.0026581523 -0.002252887 -200.67268 0 294900 -200.67268 -200.67268 -0.00033060863 -0.00037411353 -0.00034899018 -0.00026872218 -200.67268 0 295000 -200.67268 -200.67268 3.572039e-06 3.3732334e-06 1.5040959e-06 5.8387878e-06 -200.67268 0 295028 -200.67268 -200.67268 -1.4301497e-07 -1.6937226e-07 -1.6296231e-07 -9.6710328e-08 -200.67268 0 Loop time of 31.58 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 = linesearch alpha is zero Energy initial, next-to-last, final = -200.672531558 -200.672680586 -200.672680586 Force two-norm initial, final = 0.303424 3.9263e-09 Force max component initial, final = 0.224457 6.91833e-10 Final line search alpha, max atom move = 0.5 3.45917e-10 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.505 | 29.505 | 29.505 | 0.0 | 93.43 Neigh | 0.38986 | 0.38986 | 0.38986 | 0.0 | 1.23 Comm | 0.45724 | 0.45724 | 0.45724 | 0.0 | 1.45 Output | 0.020927 | 0.020927 | 0.020927 | 0.0 | 0.07 Modify | 0.0017772 | 0.0017772 | 0.0017772 | 0.0 | 0.01 Other | | 1.205 | | | 3.82 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: 74798 ave 74798 max 74798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74798 Ave neighs/atom = 644.81 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 295028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295028 -200.67152 -200.67152 0.42893484 44.370566 -44.736608 1.6528466 -200.67152 0 295100 -200.67158 -200.67158 0.025962585 0.286286 -0.1794694 -0.028928849 -200.67158 0 295200 -200.67158 -200.67158 0.0040729977 0.0088447604 -0.051167365 0.054541597 -200.67158 0 295300 -200.67158 -200.67158 0.035556213 -0.11684872 0.11677211 0.10674525 -200.67158 0 295400 -200.67158 -200.67158 0.00010577757 7.6863915e-05 -3.3102838e-05 0.00027357163 -200.67158 0 295500 -200.67158 -200.67158 1.6954874e-05 -1.1822175e-06 -1.1696771e-06 5.3216515e-05 -200.67158 0 295600 -200.67158 -200.67158 -1.0961803e-08 -1.7622727e-07 3.5263677e-07 -2.0929491e-07 -200.67158 0 295700 -200.67158 -200.67158 1.1970191e-08 -7.120316e-09 3.8984101e-08 4.0467889e-09 -200.67158 0 295800 -200.67158 -200.67158 3.9418202e-10 8.328399e-10 -4.0916098e-10 7.5886714e-10 -200.67158 0 295900 -200.67158 -200.67158 1.148388e-10 -1.1020385e-09 -1.245457e-09 2.692012e-09 -200.67158 0 295926 -200.67158 -200.67158 1.3807654e-10 3.1108334e-10 -2.1530035e-10 3.1844664e-10 -200.67158 0 Loop time of 36.3035 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 = -200.67152364 -200.671583208 -200.671583208 Force two-norm initial, final = 0.255297 2.68825e-12 Force max component initial, final = 0.181148 1.28946e-12 Final line search alpha, max atom move = 1 1.28946e-12 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.251 | 34.251 | 34.251 | 0.0 | 94.35 Neigh | 0.11375 | 0.11375 | 0.11375 | 0.0 | 0.31 Comm | 0.47635 | 0.47635 | 0.47635 | 0.0 | 1.31 Output | 0.00046992 | 0.00046992 | 0.00046992 | 0.0 | 0.00 Modify | 0.022594 | 0.022594 | 0.022594 | 0.0 | 0.06 Other | | 1.44 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74778 ave 74778 max 74778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74778 Ave neighs/atom = 644.638 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 : 295926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295926 -200.65492 -200.65492 5.5800664 29.758854 -42.205318 29.186664 -200.65492 0 296000 -200.65509 -200.65509 0.040518223 0.57987817 -0.56701901 0.10869551 -200.65509 0 296100 -200.65509 -200.65509 0.57730212 0.95288595 0.23115563 0.54786479 -200.65509 0 296200 -200.65509 -200.65509 0.045471452 0.48115292 -0.12953777 -0.2152008 -200.65509 0 296300 -200.65509 -200.65509 0.052049936 0.033580348 0.0028936042 0.11967586 -200.65509 0 296400 -200.65509 -200.65509 -0.0032481527 -0.0041933551 -0.0051317294 -0.00041937353 -200.65509 0 296500 -200.65509 -200.65509 -0.0017947506 -0.00034516283 -0.0023351088 -0.0027039802 -200.65509 0 296600 -200.65509 -200.65509 -0.00020006704 -0.00073501621 -0.00012220669 0.00025702179 -200.65509 0 296647 -200.65509 -200.65509 -8.0489196e-07 -1.8475158e-05 -1.747634e-05 3.3536822e-05 -200.65509 0 Loop time of 29.495 on 1 procs for 721 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.654917096 -200.655094676 -200.655094676 Force two-norm initial, final = 0.241447 5.99565e-07 Force max component initial, final = 0.170899 1.52959e-07 Final line search alpha, max atom move = 1 1.52959e-07 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.458 | 27.458 | 27.458 | 0.0 | 93.09 Neigh | 0.35692 | 0.35692 | 0.35692 | 0.0 | 1.21 Comm | 0.44942 | 0.44942 | 0.44942 | 0.0 | 1.52 Output | 0.00039625 | 0.00039625 | 0.00039625 | 0.0 | 0.00 Modify | 0.001662 | 0.001662 | 0.001662 | 0.0 | 0.01 Other | | 1.228 | | | 4.16 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: 74910 ave 74910 max 74910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74910 Ave neighs/atom = 645.776 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 296647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296647 -200.62213 -200.62213 10.816905 12.453923 -38.247594 58.244388 -200.62213 0 296700 -200.62267 -200.62267 1.7146317 6.7123749 1.2467742 -2.815254 -200.62267 0 296800 -200.62269 -200.62269 -0.49918864 -1.5539358 -0.587561 0.6439309 -200.62269 0 296900 -200.62269 -200.62269 -0.052390985 -0.15887706 0.043959696 -0.042255588 -200.62269 0 297000 -200.62269 -200.62269 -0.033065863 0.61453662 0.30975029 -1.0234845 -200.62269 0 297100 -200.62269 -200.62269 -0.0025837899 -0.023525479 -0.00017848456 0.015952594 -200.62269 0 297200 -200.62269 -200.62269 -0.00013299323 0.00048370108 -0.00057906805 -0.00030361272 -200.62269 0 297300 -200.62269 -200.62269 2.7257803e-05 -0.00027208228 0.00033572972 1.8125969e-05 -200.62269 0 297400 -200.62269 -200.62269 1.723611e-05 2.7941486e-05 2.9207101e-05 -5.4402573e-06 -200.62269 0 297500 -200.62269 -200.62269 1.344025e-06 1.5725596e-06 1.5500534e-06 9.0946192e-07 -200.62269 0 297600 -200.62269 -200.62269 -9.1274603e-10 -1.5202958e-09 -4.5968851e-09 3.3789428e-09 -200.62269 0 297700 -200.62269 -200.62269 2.0882972e-09 2.0272025e-09 2.1119136e-09 2.1257756e-09 -200.62269 0 297740 -200.62269 -200.62269 2.8726066e-09 4.6338609e-09 1.8891199e-09 2.0948391e-09 -200.62269 0 Loop time of 44.9791 on 1 procs for 1093 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.62213302 -200.622693316 -200.622693316 Force two-norm initial, final = 0.290559 2.21808e-11 Force max component initial, final = 0.235856 1.87651e-11 Final line search alpha, max atom move = 1 1.87651e-11 Iterations, force evaluations = 1093 2185 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.603 | 41.603 | 41.603 | 0.0 | 92.49 Neigh | 0.85897 | 0.85897 | 0.85897 | 0.0 | 1.91 Comm | 0.75547 | 0.75547 | 0.75547 | 0.0 | 1.68 Output | 0.00062895 | 0.00062895 | 0.00062895 | 0.0 | 0.00 Modify | 0.0024557 | 0.0024557 | 0.0024557 | 0.0 | 0.01 Other | | 1.758 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74894 ave 74894 max 74894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74894 Ave neighs/atom = 645.638 Neighbor list builds = 74 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 297740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297740 -200.57446 -200.57446 15.848436 -5.1992434 -33.27262 86.017173 -200.57446 0 297800 -200.57556 -200.57556 -0.87387738 -1.1002169 -2.1682455 0.6468302 -200.57556 0 297900 -200.57561 -200.57561 0.11446888 -0.78219289 -1.0223522 2.1479517 -200.57561 0 298000 -200.57561 -200.57561 0.25963322 0.4635048 -0.2060099 0.52140478 -200.57561 0 298100 -200.57561 -200.57561 0.0015715163 -0.0054604673 -0.00088868646 0.011063703 -200.57561 0 298200 -200.57561 -200.57561 0.0014172808 0.0018618346 0.0010409765 0.0013490312 -200.57561 0 298300 -200.57561 -200.57561 3.3239478e-05 0.00016632109 0.00013963647 -0.00020623912 -200.57561 0 298400 -200.57561 -200.57561 5.1130322e-05 8.4354223e-05 1.8338011e-05 5.0698733e-05 -200.57561 0 298500 -200.57561 -200.57561 7.0311271e-07 -1.272251e-05 1.4318993e-05 5.128557e-07 -200.57561 0 298600 -200.57561 -200.57561 2.4482918e-07 3.7456614e-07 3.5960101e-07 3.2039538e-10 -200.57561 0 298700 -200.57561 -200.57561 -3.8811184e-09 -1.164096e-08 -7.4192904e-10 7.395339e-10 -200.57561 0 298800 -200.57561 -200.57561 9.4176808e-10 -2.3204919e-09 3.0884786e-09 2.0573175e-09 -200.57561 0 298808 -200.57561 -200.57561 -7.8965156e-09 -1.3266536e-08 -1.6724575e-09 -8.7505535e-09 -200.57561 0 Loop time of 44.4947 on 1 procs for 1068 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.57445651 -200.575611908 -200.575611908 Force two-norm initial, final = 0.380518 6.56022e-11 Force max component initial, final = 0.348353 5.37374e-11 Final line search alpha, max atom move = 1 5.37374e-11 Iterations, force evaluations = 1068 2135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.88 | 40.88 | 40.88 | 0.0 | 91.88 Neigh | 1.3032 | 1.3032 | 1.3032 | 0.0 | 2.93 Comm | 0.62752 | 0.62752 | 0.62752 | 0.0 | 1.41 Output | 0.00057697 | 0.00057697 | 0.00057697 | 0.0 | 0.00 Modify | 0.0024588 | 0.0024588 | 0.0024588 | 0.0 | 0.01 Other | | 1.681 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74902 ave 74902 max 74902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74902 Ave neighs/atom = 645.707 Neighbor list builds = 114 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 : 298808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298808 -200.51476 -200.51476 20.040302 -22.064599 -27.706871 109.89238 -200.51476 0 298900 -200.51656 -200.51656 7.5001589 9.368977 2.120968 11.010532 -200.51656 0 299000 -200.51657 -200.51657 0.065001183 0.082174326 0.077637286 0.035191938 -200.51657 0 299100 -200.51658 -200.51658 0.062072432 0.022528123 0.16041843 0.0032707433 -200.51658 0 299200 -200.51658 -200.51658 -0.001617643 -0.0031129679 0.00074072687 -0.0024806879 -200.51658 0 299300 -200.51658 -200.51658 -2.8872622e-06 -2.0337831e-06 -3.1816115e-06 -3.4463921e-06 -200.51658 0 299357 -200.51658 -200.51658 3.1684087e-06 -1.5997482e-05 2.3302976e-05 2.1997315e-06 -200.51658 0 Loop time of 23.2837 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 = -200.514760224 -200.51657514 -200.51657514 Force two-norm initial, final = 0.475874 1.1558e-07 Force max component initial, final = 0.445104 9.44098e-08 Final line search alpha, max atom move = 1 9.44098e-08 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.091 | 21.091 | 21.091 | 0.0 | 90.58 Neigh | 0.98826 | 0.98826 | 0.98826 | 0.0 | 4.24 Comm | 0.43405 | 0.43405 | 0.43405 | 0.0 | 1.86 Output | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 0.00 Modify | 0.0012813 | 0.0012813 | 0.0012813 | 0.0 | 0.01 Other | | 0.7684 | | | 3.30 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: 74910 ave 74910 max 74910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74910 Ave neighs/atom = 645.776 Neighbor list builds = 90 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 : 299357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299357 -200.44688 -200.44688 23.149256 -36.073087 -22.265978 127.78683 -200.44688 0 299400 -200.44912 -200.44912 -3.1017301 -2.7014004 -2.3163767 -4.2874132 -200.44912 0 299500 -200.4492 -200.4492 -0.87736683 0.48563595 -2.763717 -0.35401947 -200.4492 0 299600 -200.44922 -200.44922 0.11764502 -1.0592696 1.2441573 0.16804738 -200.44922 0 299700 -200.44923 -200.44923 -0.91674463 -0.49378929 -1.8478675 -0.40857713 -200.44923 0 299800 -200.44925 -200.44925 -0.020041038 -0.038008226 -0.2096374 0.18752251 -200.44925 0 299900 -200.44925 -200.44925 0.012954193 0.01435751 0.026930125 -0.0024250569 -200.44925 0 300000 -200.44925 -200.44925 0.049474662 0.05015433 0.078603097 0.019666559 -200.44925 0 300100 -200.44925 -200.44925 0.0013167597 0.0014040766 0.0013066371 0.0012395655 -200.44925 0 300200 -200.44925 -200.44925 -0.0001107738 -0.00010600858 -0.00012701408 -9.9298746e-05 -200.44925 0 300225 -200.44925 -200.44925 1.0169323e-05 7.3164358e-05 2.5981327e-05 -6.8637715e-05 -200.44925 0 Loop time of 36.7271 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 = -200.446883976 -200.449249872 -200.449249872 Force two-norm initial, final = 0.554751 5.84302e-07 Force max component initial, final = 0.517677 2.96528e-07 Final line search alpha, max atom move = 1 2.96528e-07 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.896 | 32.896 | 32.896 | 0.0 | 89.57 Neigh | 1.6009 | 1.6009 | 1.6009 | 0.0 | 4.36 Comm | 0.6833 | 0.6833 | 0.6833 | 0.0 | 1.86 Output | 0.00051355 | 0.00051355 | 0.00051355 | 0.0 | 0.00 Modify | 0.0020635 | 0.0020635 | 0.0020635 | 0.0 | 0.01 Other | | 1.545 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74838 ave 74838 max 74838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74838 Ave neighs/atom = 645.155 Neighbor list builds = 142 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 : 300225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300225 -200.37496 -200.37496 24.812402 -46.229946 -17.438033 138.10518 -200.37496 0 300300 -200.3776 -200.3776 -0.10294039 -1.9457935 -0.68088974 2.317862 -200.3776 0 300400 -200.37764 -200.37764 0.28990242 0.41522883 0.72195775 -0.26747932 -200.37764 0 300500 -200.37764 -200.37764 -0.34148668 -0.29471698 -0.50299386 -0.22674921 -200.37764 0 300600 -200.37764 -200.37764 0.0099658873 0.048512301 -0.02503804 0.0064234013 -200.37764 0 300700 -200.37764 -200.37764 -0.0081412034 -0.031943477 0.017199166 -0.0096792992 -200.37764 0 300800 -200.37764 -200.37764 -0.031404811 -0.022683352 -0.055683931 -0.015847152 -200.37764 0 300900 -200.37764 -200.37764 0.001989681 0.0035136414 0.00049067278 0.0019647288 -200.37764 0 301000 -200.37764 -200.37764 9.8049973e-06 0.00093224383 -0.00045748829 -0.00044534054 -200.37764 0 301021 -200.37764 -200.37764 4.9936057e-05 4.886447e-05 5.356839e-05 4.737531e-05 -200.37764 0 Loop time of 33.3532 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 = -200.37496491 -200.377642128 -200.377642128 Force two-norm initial, final = 0.604168 3.52925e-07 Force max component initial, final = 0.559599 2.17105e-07 Final line search alpha, max atom move = 1 2.17105e-07 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.229 | 30.229 | 30.229 | 0.0 | 90.63 Neigh | 1.1324 | 1.1324 | 1.1324 | 0.0 | 3.40 Comm | 0.73101 | 0.73101 | 0.73101 | 0.0 | 2.19 Output | 0.00043106 | 0.00043106 | 0.00043106 | 0.0 | 0.00 Modify | 0.022281 | 0.022281 | 0.022281 | 0.0 | 0.07 Other | | 1.238 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74838 ave 74838 max 74838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74838 Ave neighs/atom = 645.155 Neighbor list builds = 98 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 301021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301021 -200.30287 -200.30287 25.259071 -52.312681 -13.178277 141.26817 -200.30287 0 301100 -200.30545 -200.30545 3.2372287 6.0524218 1.8969807 1.7622836 -200.30545 0 301200 -200.30557 -200.30557 -0.17125712 -2.4417806 0.59468918 1.3333201 -200.30557 0 301300 -200.30558 -200.30558 0.74546266 0.98864544 1.0046343 0.24310827 -200.30558 0 301400 -200.30558 -200.30558 -0.088596934 0.12506232 -0.079528593 -0.31132453 -200.30558 0 301500 -200.30558 -200.30558 0.059603521 0.28573667 0.068446286 -0.17537239 -200.30558 0 301600 -200.30558 -200.30558 -0.054927173 -0.057308761 -0.10221983 -0.0052529261 -200.30558 0 301700 -200.30558 -200.30558 -0.02953187 -0.033342197 -0.098599514 0.043346103 -200.30558 0 301800 -200.30558 -200.30558 0.010445017 0.026299596 0.0022879836 0.0027474723 -200.30558 0 301855 -200.30558 -200.30558 0.0013890616 0.0043815854 -0.0082124142 0.0079980136 -200.30558 0 Loop time of 35.4075 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 = -200.302869314 -200.305584447 -200.305584447 Force two-norm initial, final = 0.622645 5.00422e-05 Force max component initial, final = 0.572552 3.32912e-05 Final line search alpha, max atom move = 1 3.32912e-05 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.699 | 31.699 | 31.699 | 0.0 | 89.53 Neigh | 1.6707 | 1.6707 | 1.6707 | 0.0 | 4.72 Comm | 0.79863 | 0.79863 | 0.79863 | 0.0 | 2.26 Output | 0.00044298 | 0.00044298 | 0.00044298 | 0.0 | 0.00 Modify | 0.022382 | 0.022382 | 0.022382 | 0.0 | 0.06 Other | | 1.217 | | | 3.44 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: 74958 ave 74958 max 74958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74958 Ave neighs/atom = 646.19 Neighbor list builds = 143 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 : 301855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301855 -200.23394 -200.23394 24.461321 -54.234658 -9.6197229 137.23834 -200.23394 0 301900 -200.23628 -200.23628 -8.8354848 -5.6153861 -9.4067005 -11.484368 -200.23628 0 302000 -200.23643 -200.23643 0.16223869 -0.22139287 0.34033463 0.36777432 -200.23643 0 302100 -200.23643 -200.23643 0.45230052 0.39805485 -0.58037736 1.5392241 -200.23643 0 302200 -200.23644 -200.23644 0.085591943 -0.1081076 0.18385198 0.18103145 -200.23644 0 302300 -200.23644 -200.23644 -0.017243724 -0.019335718 -0.059181091 0.026785637 -200.23644 0 302400 -200.23644 -200.23644 -0.010521474 -0.067584419 -0.037951068 0.073971065 -200.23644 0 302449 -200.23644 -200.23644 0.0021194508 0.0046689691 0.0030149995 -0.0013256163 -200.23644 0 Loop time of 25.1213 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 = -200.233941504 -200.236435663 -200.236435663 Force two-norm initial, final = 0.60876 2.58139e-05 Force max component initial, final = 0.55636 1.89378e-05 Final line search alpha, max atom move = 1 1.89378e-05 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.544 | 22.544 | 22.544 | 0.0 | 89.74 Neigh | 1.1875 | 1.1875 | 1.1875 | 0.0 | 4.73 Comm | 0.36657 | 0.36657 | 0.36657 | 0.0 | 1.46 Output | 0.00034976 | 0.00034976 | 0.00034976 | 0.0 | 0.00 Modify | 0.0013936 | 0.0013936 | 0.0013936 | 0.0 | 0.01 Other | | 1.022 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74858 ave 74858 max 74858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74858 Ave neighs/atom = 645.328 Neighbor list builds = 98 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 302449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302449 -200.17087 -200.17087 22.48633 -53.156052 -6.9084773 127.52352 -200.17087 0 302500 -200.17287 -200.17287 3.476223 0.67321495 7.9557567 1.7996973 -200.17287 0 302600 -200.17296 -200.17296 -0.21259538 -0.18040408 -0.054380044 -0.40300201 -200.17296 0 302700 -200.17297 -200.17297 -0.50554284 -1.1284912 0.12053923 -0.5086766 -200.17297 0 302800 -200.17297 -200.17297 0.020690001 0.025319434 0.01817012 0.01858045 -200.17297 0 302900 -200.17297 -200.17297 0.0060483545 0.03318947 -0.0036081773 -0.011436229 -200.17297 0 303000 -200.17297 -200.17297 0.0049943972 0.015495038 -0.0069357253 0.0064238791 -200.17297 0 303100 -200.17297 -200.17297 -0.00084161936 -0.003169648 -0.004143126 0.0047879159 -200.17297 0 303200 -200.17297 -200.17297 -0.0031407192 0.00039816375 -0.0012116466 -0.0086086746 -200.17297 0 303300 -200.17297 -200.17297 -0.0044667838 0.0017276116 -0.0072042829 -0.0079236801 -200.17297 0 303400 -200.17297 -200.17297 0.0015766303 0.00097838502 0.0013935466 0.0023579594 -200.17297 0 303500 -200.17297 -200.17297 -0.0014172678 -0.0017815697 -0.00047334068 -0.0019968929 -200.17297 0 303543 -200.17297 -200.17297 3.9240755e-07 5.6621869e-06 -4.6969174e-06 2.1195317e-07 -200.17297 0 Loop time of 44.8273 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 = linesearch alpha is zero Energy initial, next-to-last, final = -200.170865336 -200.172965919 -200.172965919 Force two-norm initial, final = 0.569304 2.9284e-07 Force max component initial, final = 0.517106 7.21578e-08 Final line search alpha, max atom move = 0.5 3.60789e-08 Iterations, force evaluations = 1094 2188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.389 | 41.389 | 41.389 | 0.0 | 92.33 Neigh | 0.85187 | 0.85187 | 0.85187 | 0.0 | 1.90 Comm | 0.95109 | 0.95109 | 0.95109 | 0.0 | 2.12 Output | 0.021059 | 0.021059 | 0.021059 | 0.0 | 0.05 Modify | 0.0025091 | 0.0025091 | 0.0025091 | 0.0 | 0.01 Other | | 1.612 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74814 ave 74814 max 74814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74814 Ave neighs/atom = 644.948 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 : 303543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303543 -200.11574 -200.11574 19.832361 -48.309721 -4.6340511 112.44085 -200.11574 0 303600 -200.11727 -200.11727 -0.75260858 -1.4882203 -1.1587242 0.38911875 -200.11727 0 303700 -200.11734 -200.11734 -0.43316405 -0.32857195 -0.71132494 -0.25959525 -200.11734 0 303800 -200.11734 -200.11734 -0.34266862 -0.28484615 -0.66223985 -0.080919839 -200.11734 0 303900 -200.11734 -200.11734 -0.076729856 -0.17716482 -0.21181208 0.15878733 -200.11734 0 304000 -200.11734 -200.11734 -0.24691273 -0.17867207 -0.291476 -0.27059013 -200.11734 0 304100 -200.11734 -200.11734 0.065907602 0.15513152 0.056723641 -0.014132358 -200.11734 0 304200 -200.11734 -200.11734 0.0066783699 -0.014829202 -0.018687839 0.05355215 -200.11734 0 304300 -200.11734 -200.11734 -0.00015031171 -0.0076210897 0.011848731 -0.004678576 -200.11734 0 304400 -200.11734 -200.11734 0.00020942781 0.00014493681 0.00019318288 0.00029016373 -200.11734 0 304500 -200.11734 -200.11734 1.8773227e-05 -0.0001644497 1.2092958e-05 0.00020867642 -200.11734 0 304600 -200.11734 -200.11734 1.4439016e-05 1.3576867e-05 1.5105166e-05 1.4635013e-05 -200.11734 0 304700 -200.11734 -200.11734 -7.1837819e-07 -4.3460509e-07 -7.9690837e-07 -9.2362111e-07 -200.11734 0 304800 -200.11734 -200.11734 -1.5591939e-07 2.1895e-07 -2.6807069e-07 -4.1863746e-07 -200.11734 0 304898 -200.11734 -200.11734 -2.4432501e-08 -7.7021152e-09 -3.0038483e-08 -3.5556905e-08 -200.11734 0 Loop time of 55.5377 on 1 procs for 1355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.115735451 -200.117344741 -200.117344741 Force two-norm initial, final = 0.50399 2.11777e-10 Force max component initial, final = 0.456052 1.44196e-10 Final line search alpha, max atom move = 1 1.44196e-10 Iterations, force evaluations = 1355 2709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.38 | 51.38 | 51.38 | 0.0 | 92.51 Neigh | 1.045 | 1.045 | 1.045 | 0.0 | 1.88 Comm | 0.82476 | 0.82476 | 0.82476 | 0.0 | 1.49 Output | 0.00071502 | 0.00071502 | 0.00071502 | 0.0 | 0.00 Modify | 0.043841 | 0.043841 | 0.043841 | 0.0 | 0.08 Other | | 2.243 | | | 4.04 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: 74758 ave 74758 max 74758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74758 Ave neighs/atom = 644.466 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 : 304898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304898 -200.07009 -200.07009 16.475402 -41.061656 -3.091624 93.579486 -200.07009 0 304900 -200.07019 -200.07019 8.6909323 12.574464 11.439297 2.0590358 -200.07019 0 305000 -200.07119 -200.07119 0.29260378 0.22751242 0.21241823 0.43788069 -200.07119 0 305100 -200.07119 -200.07119 0.090651319 -0.018131207 0.046341294 0.24374387 -200.07119 0 305200 -200.07119 -200.07119 -0.013482975 -0.033163996 0.03142072 -0.038705649 -200.07119 0 305300 -200.07119 -200.07119 -0.006535681 0.031276252 -0.061029712 0.010146417 -200.07119 0 305400 -200.07119 -200.07119 0.0022640197 0.013217281 0.013706186 -0.020131409 -200.07119 0 305500 -200.07119 -200.07119 0.000394354 -0.0045940645 -0.0091477168 0.014924843 -200.07119 0 305600 -200.07119 -200.07119 0.00064110856 0.00041305779 0.00026414252 0.0012461254 -200.07119 0 305700 -200.07119 -200.07119 0.00056226641 0.00081433696 -0.0014202981 0.0022927604 -200.07119 0 305800 -200.07119 -200.07119 0.00087101377 -0.00044155871 -0.0045879862 0.0076425862 -200.07119 0 305900 -200.07119 -200.07119 0.001041986 0.0011744062 0.0012011456 0.00075040638 -200.07119 0 306000 -200.07119 -200.07119 8.6148197e-05 0.00037184227 0.00061574791 -0.00072914559 -200.07119 0 306100 -200.07119 -200.07119 5.1160731e-05 -0.00014848499 -0.00018254367 0.00048451085 -200.07119 0 306130 -200.07119 -200.07119 -0.00023940991 -0.00013975347 -7.6904925e-05 -0.00050157135 -200.07119 0 Loop time of 50.2925 on 1 procs for 1232 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.070087816 -200.071193515 -200.071193515 Force two-norm initial, final = 0.420749 2.90435e-06 Force max component initial, final = 0.379633 2.03454e-06 Final line search alpha, max atom move = 1 2.03454e-06 Iterations, force evaluations = 1232 2464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.591 | 46.591 | 46.591 | 0.0 | 92.64 Neigh | 0.7643 | 0.7643 | 0.7643 | 0.0 | 1.52 Comm | 0.89096 | 0.89096 | 0.89096 | 0.0 | 1.77 Output | 0.021107 | 0.021107 | 0.021107 | 0.0 | 0.04 Modify | 0.0028956 | 0.0028956 | 0.0028956 | 0.0 | 0.01 Other | | 2.022 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74726 ave 74726 max 74726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74726 Ave neighs/atom = 644.19 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 : 306130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306130 -200.03503 -200.03503 12.612933 -32.307577 -2.0061285 72.152505 -200.03503 0 306200 -200.03566 -200.03566 -0.53820843 -0.87018811 -1.1968449 0.45240775 -200.03566 0 306300 -200.03568 -200.03568 -0.47840044 -0.10960739 -0.17700492 -1.148589 -200.03568 0 306400 -200.03568 -200.03568 -0.085010587 -0.49857275 0.29824747 -0.05470648 -200.03568 0 306500 -200.03568 -200.03568 0.28003197 0.039300078 1.2902683 -0.48947242 -200.03568 0 306600 -200.03568 -200.03568 0.017820324 0.074011826 -0.025973754 0.0054228999 -200.03568 0 306700 -200.03568 -200.03568 -0.01476756 -0.028078271 -0.0014902671 -0.014734143 -200.03568 0 306800 -200.03568 -200.03568 -0.037317144 -0.042384111 -0.030520982 -0.039046339 -200.03568 0 306900 -200.03568 -200.03568 -0.001031268 -0.0027133441 0.00069826171 -0.0010787216 -200.03568 0 307000 -200.03568 -200.03568 0.0010477923 0.0010840988 0.0011531489 0.00090612921 -200.03568 0 307100 -200.03568 -200.03568 -4.8155904e-05 -2.039768e-05 -9.5543412e-05 -2.8526621e-05 -200.03568 0 307200 -200.03568 -200.03568 1.1758476e-07 -6.4431426e-07 -6.2950186e-07 1.6265704e-06 -200.03568 0 307277 -200.03568 -200.03568 1.719622e-09 4.4874839e-10 -1.7243095e-08 2.1953212e-08 -200.03568 0 Loop time of 46.9009 on 1 procs for 1147 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.035028226 -200.035683222 -200.035683222 Force two-norm initial, final = 0.325445 1.18548e-10 Force max component initial, final = 0.292761 8.9068e-11 Final line search alpha, max atom move = 1 8.9068e-11 Iterations, force evaluations = 1147 2294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.62 | 43.62 | 43.62 | 0.0 | 93.00 Neigh | 0.61 | 0.61 | 0.61 | 0.0 | 1.30 Comm | 0.61659 | 0.61659 | 0.61659 | 0.0 | 1.31 Output | 0.00058937 | 0.00058937 | 0.00058937 | 0.0 | 0.00 Modify | 0.0026646 | 0.0026646 | 0.0026646 | 0.0 | 0.01 Other | | 2.052 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74714 ave 74714 max 74714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74714 Ave neighs/atom = 644.086 Neighbor list builds = 55 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 : 307277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307277 -200.01131 -200.01131 8.5382842 -22.257216 -1.1172072 48.989276 -200.01131 0 307300 -200.01158 -200.01158 -1.5410195 1.6158248 -3.4225275 -2.8163558 -200.01158 0 307400 -200.01161 -200.01161 -0.031946739 0.096720679 0.23975692 -0.43231781 -200.01161 0 307500 -200.01162 -200.01162 -0.33362452 -0.36999428 -0.93497785 0.30409857 -200.01162 0 307600 -200.01162 -200.01162 -0.027290514 -0.066961265 0.03528419 -0.050194467 -200.01162 0 307700 -200.01162 -200.01162 0.11000072 0.17994297 -0.028986666 0.17904586 -200.01162 0 307800 -200.01162 -200.01162 -0.0500292 -0.021569907 -0.081145829 -0.047371866 -200.01162 0 307900 -200.01162 -200.01162 -0.0069238492 -0.017764727 -0.017030728 0.014023908 -200.01162 0 308000 -200.01162 -200.01162 -0.02775144 -0.041001763 0.0088675193 -0.051120075 -200.01162 0 308100 -200.01162 -200.01162 -0.0044433741 -0.0022464624 -0.0077231443 -0.0033605155 -200.01162 0 308124 -200.01162 -200.01162 0.00081131354 -0.0024191207 0.0034129161 0.0014401452 -200.01162 0 Loop time of 34.5536 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 = -200.011314895 -200.011617794 -200.011617794 Force two-norm initial, final = 0.221497 2.45799e-05 Force max component initial, final = 0.198802 1.38507e-05 Final line search alpha, max atom move = 1 1.38507e-05 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.008 | 32.008 | 32.008 | 0.0 | 92.63 Neigh | 0.50114 | 0.50114 | 0.50114 | 0.0 | 1.45 Comm | 0.65532 | 0.65532 | 0.65532 | 0.0 | 1.90 Output | 0.020915 | 0.020915 | 0.020915 | 0.0 | 0.06 Modify | 0.0019989 | 0.0019989 | 0.0019989 | 0.0 | 0.01 Other | | 1.366 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74694 ave 74694 max 74694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74694 Ave neighs/atom = 643.914 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 : 308124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308124 -199.99941 -199.99941 4.1761331 -11.350222 -0.33164167 24.210263 -199.99941 0 308200 -199.99949 -199.99949 0.20431331 0.2944834 -0.021024063 0.33948061 -199.99949 0 308300 -199.99949 -199.99949 0.083309336 -0.00088499318 0.11027798 0.14053502 -199.99949 0 308400 -199.99949 -199.99949 0.0050354126 0.012486893 0.00032683686 0.0022925084 -199.99949 0 308500 -199.99949 -199.99949 0.00435454 0.023853207 -0.021295018 0.010505431 -199.99949 0 308600 -199.99949 -199.99949 0.02639207 0.061370412 -0.026957739 0.044763537 -199.99949 0 308700 -199.99949 -199.99949 0.024229859 0.039677694 0.01409995 0.018911931 -199.99949 0 308800 -199.99949 -199.99949 0.049836628 0.063432933 0.057740371 0.02833658 -199.99949 0 308900 -199.99949 -199.99949 0.0050617707 0.0043849505 0.010810658 -1.029621e-05 -199.99949 0 309000 -199.99949 -199.99949 -0.015147751 -0.01771417 -0.0084451999 -0.019283885 -199.99949 0 309100 -199.99949 -199.99949 0.0092119879 0.014534416 0.011229067 0.0018724801 -199.99949 0 309200 -199.99949 -199.99949 -0.0049747974 -0.0033082026 -0.0036592989 -0.0079568907 -199.99949 0 309300 -199.99949 -199.99949 -0.0022138095 -0.0021050621 -0.0019965082 -0.0025398582 -199.99949 0 309400 -199.99949 -199.99949 8.2668988e-05 0.00067293431 0.00016679233 -0.00059171967 -199.99949 0 309500 -199.99949 -199.99949 6.9704488e-06 -0.00028932402 -0.00024979207 0.00056002743 -199.99949 0 309600 -199.99949 -199.99949 -4.9626853e-06 -1.4588362e-05 -7.7251576e-06 7.4254633e-06 -199.99949 0 309700 -199.99949 -199.99949 -6.4516513e-08 -5.6098028e-08 -4.2499543e-08 -9.495197e-08 -199.99949 0 309800 -199.99949 -199.99949 -2.187818e-09 -6.5739592e-09 -3.1800782e-09 3.1905835e-09 -199.99949 0 309900 -199.99949 -199.99949 -1.5398557e-10 -1.0350433e-09 1.3893433e-10 4.3415225e-10 -199.99949 0 310000 -199.99949 -199.99949 -8.1104629e-10 -1.7950139e-09 -5.5650527e-10 -8.1619713e-11 -199.99949 0 310031 -199.99949 -199.99949 -6.7052319e-10 7.3579883e-10 -1.6038611e-09 -1.1435072e-09 -199.99949 0 Loop time of 77.5598 on 1 procs for 1907 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 = -199.999411199 -199.999492212 -199.999492212 Force two-norm initial, final = 0.110184 8.65238e-12 Force max component initial, final = 0.0982564 6.50932e-12 Final line search alpha, max atom move = 1 6.50932e-12 Iterations, force evaluations = 1907 3813 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.717 | 72.717 | 72.717 | 0.0 | 93.76 Neigh | 0.28329 | 0.28329 | 0.28329 | 0.0 | 0.37 Comm | 1.2509 | 1.2509 | 1.2509 | 0.0 | 1.61 Output | 0.0010576 | 0.0010576 | 0.0010576 | 0.0 | 0.00 Modify | 0.021004 | 0.021004 | 0.021004 | 0.0 | 0.03 Other | | 3.287 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74658 ave 74658 max 74658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74658 Ave neighs/atom = 643.603 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 : 310031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310031 -199.99954 -199.99954 -0.099926448 -0.044736741 0.079276436 -0.33431904 -199.99954 0 310100 -199.99955 -199.99955 0.022991678 0.024077301 0.10023788 -0.055340143 -199.99955 0 310200 -199.99955 -199.99955 0.060976657 0.1449721 0.050665754 -0.012707883 -199.99955 0 310300 -199.99955 -199.99955 -0.035608042 -0.11025815 -0.048802032 0.052236055 -199.99955 0 310400 -199.99955 -199.99955 -0.0083494693 -0.01216747 -0.0097451273 -0.0031358103 -199.99955 0 310500 -199.99955 -199.99955 -0.033733351 -0.012036678 -0.058613461 -0.030549914 -199.99955 0 310600 -199.99955 -199.99955 -0.029497594 -0.039308212 -0.020403456 -0.028781114 -199.99955 0 310700 -199.99955 -199.99955 0.0044784786 0.015909679 0.008579015 -0.011053258 -199.99955 0 310752 -199.99955 -199.99955 0.010898792 0.0076885921 0.018537622 0.006470162 -199.99955 0 Loop time of 30.5987 on 1 procs for 721 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 = -199.99954033 -199.99954641 -199.99954641 Force two-norm initial, final = 0.00535959 8.74669e-05 Force max component initial, final = 0.00185573 7.52371e-05 Final line search alpha, max atom move = 1 7.52371e-05 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.893 | 28.893 | 28.893 | 0.0 | 94.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.40327 | 0.40327 | 0.40327 | 0.0 | 1.32 Output | 0.00040007 | 0.00040007 | 0.00040007 | 0.0 | 0.00 Modify | 0.0016961 | 0.0016961 | 0.0016961 | 0.0 | 0.01 Other | | 1.301 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74642 ave 74642 max 74642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74642 Ave neighs/atom = 643.466 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 : 310752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310752 -200.0117 -200.0117 -4.2619898 11.096864 0.42277048 -24.305604 -200.0117 0 310800 -200.01178 -200.01178 -0.46001942 0.80849947 -3.0669669 0.87840914 -200.01178 0 310900 -200.01178 -200.01178 0.17005628 -0.01417317 0.089430096 0.4349119 -200.01178 0 311000 -200.01178 -200.01178 -0.20998327 -0.37827527 -0.24771809 -0.0039564577 -200.01178 0 311100 -200.01178 -200.01178 0.099097351 0.071110916 -0.013458961 0.2396401 -200.01178 0 311200 -200.01178 -200.01178 -0.01618156 -0.10151523 -0.054173897 0.10714445 -200.01178 0 311300 -200.01178 -200.01178 -0.020736194 -0.014260147 -0.039390327 -0.0085581081 -200.01178 0 311400 -200.01178 -200.01178 -0.023973989 -0.06979649 -0.026515324 0.024389846 -200.01178 0 311500 -200.01178 -200.01178 0.022463363 0.0089828957 0.043060264 0.015346928 -200.01178 0 311600 -200.01178 -200.01178 -0.008858381 -0.0094108207 -0.01278235 -0.0043819722 -200.01178 0 311700 -200.01178 -200.01178 -0.0091540026 -0.0066630485 -0.004347236 -0.016451723 -200.01178 0 311800 -200.01178 -200.01178 -0.0093378561 -0.0051311305 -0.0053524937 -0.017529944 -200.01178 0 311836 -200.01178 -200.01178 0.0023620808 0.0001112496 -0.00091803828 0.007893031 -200.01178 0 Loop time of 46.4744 on 1 procs for 1084 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 = -200.011700162 -200.011781737 -200.011781737 Force two-norm initial, final = 0.110098 3.42455e-05 Force max component initial, final = 0.0986472 3.20358e-05 Final line search alpha, max atom move = 1 3.20358e-05 Iterations, force evaluations = 1084 2168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.758 | 43.758 | 43.758 | 0.0 | 94.15 Neigh | 0.39907 | 0.39907 | 0.39907 | 0.0 | 0.86 Comm | 0.49914 | 0.49914 | 0.49914 | 0.0 | 1.07 Output | 0.00060582 | 0.00060582 | 0.00060582 | 0.0 | 0.00 Modify | 0.0026891 | 0.0026891 | 0.0026891 | 0.0 | 0.01 Other | | 1.815 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74638 ave 74638 max 74638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74638 Ave neighs/atom = 643.431 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 311836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311836 -200.03566 -200.03566 -8.3588158 21.843377 1.1308342 -48.050659 -200.03566 0 311900 -200.03593 -200.03593 -2.7472764 -3.3479528 -2.7391809 -2.1546954 -200.03593 0 312000 -200.03596 -200.03596 -0.11182044 0.26619883 -0.68810602 0.086445873 -200.03596 0 312100 -200.03596 -200.03596 -0.10223195 0.078955219 -0.054345382 -0.33130569 -200.03596 0 312200 -200.03596 -200.03596 -0.0022325585 -0.013094912 -0.0050011537 0.01139839 -200.03596 0 312300 -200.03596 -200.03596 0.050702781 0.06397507 0.078857046 0.0092762276 -200.03596 0 312400 -200.03596 -200.03596 0.00017789003 0.0037625348 0.011619367 -0.014848231 -200.03596 0 312500 -200.03596 -200.03596 0.0012980255 -0.00017893952 -4.6530827e-05 0.0041195467 -200.03596 0 312586 -200.03596 -200.03596 -0.00017965568 -0.00079831842 -0.0004593011 0.00071865247 -200.03596 0 Loop time of 33.8063 on 1 procs for 750 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.035660169 -200.03595993 -200.03595993 Force two-norm initial, final = 0.217293 4.82729e-06 Force max component initial, final = 0.195011 3.23933e-06 Final line search alpha, max atom move = 1 3.23933e-06 Iterations, force evaluations = 750 1499 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.02 | 30.02 | 30.02 | 0.0 | 88.80 Neigh | 1.9865 | 1.9865 | 1.9865 | 0.0 | 5.88 Comm | 0.62736 | 0.62736 | 0.62736 | 0.0 | 1.86 Output | 0.00037003 | 0.00037003 | 0.00037003 | 0.0 | 0.00 Modify | 0.0017738 | 0.0017738 | 0.0017738 | 0.0 | 0.01 Other | | 1.171 | | | 3.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74658 ave 74658 max 74658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74658 Ave neighs/atom = 643.603 Neighbor list builds = 150 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 312586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312586 -200.07094 -200.07094 -12.446643 31.023626 1.9057655 -70.26932 -200.07094 0 312600 -200.07148 -200.07148 1.6641375 -2.9741498 -8.4332989 16.399861 -200.07148 0 312700 -200.07158 -200.07158 -1.7948556 -1.8540972 -0.86141489 -2.6690546 -200.07158 0 312800 -200.07158 -200.07158 0.61103947 0.025834391 0.44973897 1.3575451 -200.07158 0 312900 -200.07159 -200.07159 -0.54660359 -1.190815 -0.62331898 0.17432321 -200.07159 0 313000 -200.07159 -200.07159 0.044086139 0.34108032 -0.25009936 0.041277454 -200.07159 0 313100 -200.07159 -200.07159 -0.015383016 -0.13985643 0.072498022 0.021209358 -200.07159 0 313200 -200.07159 -200.07159 -0.006547523 0.0053103098 0.00095018684 -0.025903066 -200.07159 0 313300 -200.07159 -200.07159 0.010138672 0.022196133 0.0042842429 0.0039356398 -200.07159 0 313400 -200.07159 -200.07159 -0.014688455 -0.016427791 -0.015117494 -0.012520081 -200.07159 0 313500 -200.07159 -200.07159 -0.0046162498 -0.0088326594 -0.013745529 0.0087294387 -200.07159 0 313600 -200.07159 -200.07159 -0.0007075396 0.0035634819 0.0047861065 -0.010472207 -200.07159 0 313700 -200.07159 -200.07159 -0.00014740086 -7.2760989e-05 -0.00010995233 -0.00025948925 -200.07159 0 313800 -200.07159 -200.07159 -0.00011571646 -0.00012169931 -0.00011193697 -0.00011351312 -200.07159 0 313802 -200.07159 -200.07159 2.78996e-05 1.3586967e-06 8.2866189e-05 -5.260872e-07 -200.07159 0 Loop time of 52.7631 on 1 procs for 1216 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 = -200.070944739 -200.071587558 -200.071587558 Force two-norm initial, final = 0.316216 3.76912e-07 Force max component initial, final = 0.285157 3.36249e-07 Final line search alpha, max atom move = 1 3.36249e-07 Iterations, force evaluations = 1216 2432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.56 | 48.56 | 48.56 | 0.0 | 92.03 Neigh | 1.116 | 1.116 | 1.116 | 0.0 | 2.12 Comm | 0.84748 | 0.84748 | 0.84748 | 0.0 | 1.61 Output | 0.00075126 | 0.00075126 | 0.00075126 | 0.0 | 0.00 Modify | 0.0029566 | 0.0029566 | 0.0029566 | 0.0 | 0.01 Other | | 2.235 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9371 ave 9371 max 9371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74690 ave 74690 max 74690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74690 Ave neighs/atom = 643.879 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 : 313802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313802 -200.11679 -200.11679 -15.822148 39.492621 3.0924343 -90.051501 -200.11679 0 313900 -200.11784 -200.11784 0.086825868 -0.24826699 0.29719518 0.21154941 -200.11784 0 314000 -200.11785 -200.11785 -0.13150623 0.33511229 -0.069814896 -0.65981608 -200.11785 0 314100 -200.11786 -200.11786 -0.21614052 -0.37542242 -0.25677537 -0.016223775 -200.11786 0 314200 -200.11786 -200.11786 0.0035641963 0.038390913 -0.036939386 0.0092410616 -200.11786 0 314300 -200.11786 -200.11786 0.017694155 0.010530624 0.026100446 0.016451396 -200.11786 0 314400 -200.11786 -200.11786 -0.0032704257 -0.0048699224 -0.0021296199 -0.0028117347 -200.11786 0 314500 -200.11786 -200.11786 0.00035104494 0.00052378441 0.0012337424 -0.00070439196 -200.11786 0 314600 -200.11786 -200.11786 2.6548977e-07 1.5862351e-08 5.0620396e-07 2.74403e-07 -200.11786 0 314700 -200.11786 -200.11786 9.0607533e-11 -4.2058547e-10 -6.7271461e-09 7.4195541e-09 -200.11786 0 314774 -200.11786 -200.11786 -8.6111322e-10 -2.0999158e-09 -7.1204002e-10 2.2861619e-10 -200.11786 0 Loop time of 41.9459 on 1 procs for 972 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.116785251 -200.117859985 -200.117859985 Force two-norm initial, final = 0.40487 1.63886e-11 Force max component initial, final = 0.365386 8.5174e-12 Final line search alpha, max atom move = 1 8.5174e-12 Iterations, force evaluations = 972 1943 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.773 | 38.773 | 38.773 | 0.0 | 92.44 Neigh | 0.80371 | 0.80371 | 0.80371 | 0.0 | 1.92 Comm | 0.54865 | 0.54865 | 0.54865 | 0.0 | 1.31 Output | 0.00075841 | 0.00075841 | 0.00075841 | 0.0 | 0.00 Modify | 0.018668 | 0.018668 | 0.018668 | 0.0 | 0.04 Other | | 1.801 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74794 ave 74794 max 74794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74794 Ave neighs/atom = 644.776 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 : 314774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314774 -200.17204 -200.17204 -18.776831 45.984094 4.7329322 -107.04752 -200.17204 0 314800 -200.17341 -200.17341 1.9802552 -9.762501 -3.8932413 19.596508 -200.17341 0 314900 -200.17359 -200.17359 1.0156896 1.1568945 0.81824517 1.0719291 -200.17359 0 315000 -200.17359 -200.17359 0.042931845 0.071983977 0.089969694 -0.033158136 -200.17359 0 315100 -200.17359 -200.17359 -0.0021201232 -0.047323865 0.059889459 -0.018925964 -200.17359 0 315200 -200.17359 -200.17359 -0.0085426541 0.018965127 0.0099330078 -0.054526098 -200.17359 0 315300 -200.17359 -200.17359 0.0027187745 0.0033760786 0.011847538 -0.0070672935 -200.17359 0 315400 -200.17359 -200.17359 0.0066351665 0.0064172725 0.002328244 0.011159983 -200.17359 0 315500 -200.17359 -200.17359 9.4143316e-06 -3.3418576e-05 -7.3370452e-07 6.2395275e-05 -200.17359 0 315600 -200.17359 -200.17359 -1.0181686e-06 -1.0805772e-05 2.0932489e-06 5.6580168e-06 -200.17359 0 315700 -200.17359 -200.17359 -7.1088787e-07 -1.2890376e-06 -2.8329252e-06 1.9892992e-06 -200.17359 0 315800 -200.17359 -200.17359 -2.0375759e-07 -3.6512846e-07 -2.5050015e-07 4.3558562e-09 -200.17359 0 315900 -200.17359 -200.17359 2.1934124e-08 7.2006834e-08 -3.9567706e-09 -2.2476914e-09 -200.17359 0 315972 -200.17359 -200.17359 -8.011696e-10 -9.8021603e-10 -9.1939008e-10 -5.0390271e-10 -200.17359 0 Loop time of 51.6288 on 1 procs for 1198 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 = -200.172041947 -200.173593285 -200.173593285 Force two-norm initial, final = 0.479881 7.19309e-12 Force max component initial, final = 0.434269 3.97482e-12 Final line search alpha, max atom move = 1 3.97482e-12 Iterations, force evaluations = 1198 2395 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.627 | 47.627 | 47.627 | 0.0 | 92.25 Neigh | 0.93924 | 0.93924 | 0.93924 | 0.0 | 1.82 Comm | 0.8 | 0.8 | 0.8 | 0.0 | 1.55 Output | 0.00062919 | 0.00062919 | 0.00062919 | 0.0 | 0.00 Modify | 0.0028186 | 0.0028186 | 0.0028186 | 0.0 | 0.01 Other | | 2.259 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74830 ave 74830 max 74830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74830 Ave neighs/atom = 645.086 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 : 315972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315972 -200.23514 -200.23514 -21.083708 50.159803 6.6992072 -120.11013 -200.23514 0 316000 -200.2369 -200.2369 0.54060913 5.7543851 -2.3155921 -1.8169656 -200.2369 0 316100 -200.23711 -200.23711 1.395519 1.2565765 1.2424648 1.6875158 -200.23711 0 316200 -200.23715 -200.23715 0.38526028 0.68497559 0.25793564 0.21286962 -200.23715 0 316300 -200.23715 -200.23715 0.092306304 0.030746647 -0.090635713 0.33680798 -200.23715 0 316400 -200.23715 -200.23715 0.053060026 0.052724029 0.062751297 0.043704752 -200.23715 0 316500 -200.23715 -200.23715 0.0055711418 0.0053553973 0.0081462447 0.0032117833 -200.23715 0 316600 -200.23715 -200.23715 0.006967302 0.0075393493 0.0039727842 0.0093897724 -200.23715 0 316700 -200.23715 -200.23715 6.6130103e-05 0.0001297612 7.2792631e-05 -4.1635185e-06 -200.23715 0 316800 -200.23715 -200.23715 6.9133723e-08 6.2492014e-07 -6.4264937e-07 2.251304e-07 -200.23715 0 316900 -200.23715 -200.23715 -1.0301551e-07 1.6936147e-07 -2.7966513e-07 -1.9874288e-07 -200.23715 0 317000 -200.23715 -200.23715 -1.6354269e-07 1.9333011e-08 -2.9309493e-07 -2.1686614e-07 -200.23715 0 317098 -200.23715 -200.23715 -2.9686731e-08 2.0343471e-07 -2.3564295e-07 -5.6851952e-08 -200.23715 0 Loop time of 46.4269 on 1 procs for 1126 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.235137889 -200.237147281 -200.237147281 Force two-norm initial, final = 0.536476 1.2916e-09 Force max component initial, final = 0.487157 9.55598e-10 Final line search alpha, max atom move = 1 9.55598e-10 Iterations, force evaluations = 1126 2251 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.734 | 42.734 | 42.734 | 0.0 | 92.05 Neigh | 1.139 | 1.139 | 1.139 | 0.0 | 2.45 Comm | 0.75882 | 0.75882 | 0.75882 | 0.0 | 1.63 Output | 0.00059533 | 0.00059533 | 0.00059533 | 0.0 | 0.00 Modify | 0.0026076 | 0.0026076 | 0.0026076 | 0.0 | 0.01 Other | | 1.792 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9374 ave 9374 max 9374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74886 ave 74886 max 74886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74886 Ave neighs/atom = 645.569 Neighbor list builds = 100 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 317098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317098 -200.30398 -200.30398 -22.95943 51.1462 9.3293633 -129.35385 -200.30398 0 317100 -200.30417 -200.30417 -14.3419 -19.66268 -17.759544 -5.6034759 -200.30417 0 317200 -200.30634 -200.30634 1.4321796 -2.1540259 4.1334324 2.3171324 -200.30634 0 317300 -200.30636 -200.30636 0.32603058 0.38574179 0.35536045 0.23698949 -200.30636 0 317400 -200.30636 -200.30636 -0.060334282 -0.20365833 -0.015514802 0.03817028 -200.30636 0 317500 -200.30636 -200.30636 -0.082660082 -0.071631037 -0.022753386 -0.15359582 -200.30636 0 317600 -200.30636 -200.30636 -0.016008877 -0.016448581 0.010801836 -0.042379884 -200.30636 0 317700 -200.30636 -200.30636 0.010174469 0.01363622 -0.0037030778 0.020590264 -200.30636 0 317800 -200.30636 -200.30636 -0.003776608 -0.00045751605 -0.0066760882 -0.0041962198 -200.30636 0 317900 -200.30636 -200.30636 0.00043295134 0.00073014269 0.00019259099 0.00037612034 -200.30636 0 318000 -200.30636 -200.30636 4.724298e-06 1.2774788e-05 -2.4240266e-05 2.5638373e-05 -200.30636 0 318100 -200.30636 -200.30636 9.5305808e-09 8.4396445e-09 2.4984351e-08 -4.8322534e-09 -200.30636 0 318200 -200.30636 -200.30636 1.6808991e-09 8.0327271e-09 -2.6731651e-09 -3.1686484e-10 -200.30636 0 318216 -200.30636 -200.30636 9.3626044e-10 4.2485703e-09 1.8394203e-09 -3.2792093e-09 -200.30636 0 Loop time of 45.6684 on 1 procs for 1118 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.303977173 -200.306357363 -200.306357363 Force two-norm initial, final = 0.573886 3.24363e-11 Force max component initial, final = 0.524527 1.72188e-11 Final line search alpha, max atom move = 1 1.72188e-11 Iterations, force evaluations = 1118 2236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.214 | 42.214 | 42.214 | 0.0 | 92.44 Neigh | 0.82363 | 0.82363 | 0.82363 | 0.0 | 1.80 Comm | 0.90793 | 0.90793 | 0.90793 | 0.0 | 1.99 Output | 0.00065517 | 0.00065517 | 0.00065517 | 0.0 | 0.00 Modify | 0.0025685 | 0.0025685 | 0.0025685 | 0.0 | 0.01 Other | | 1.719 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74958 ave 74958 max 74958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74958 Ave neighs/atom = 646.19 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 : 318216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318216 -200.37586 -200.37586 -23.663869 49.109913 12.455654 -132.55717 -200.37586 0 318300 -200.37841 -200.37841 -8.6181108 -5.4691072 -7.3957729 -12.989452 -200.37841 0 318400 -200.37844 -200.37844 -0.036308098 0.2246156 0.27863233 -0.61217222 -200.37844 0 318500 -200.37844 -200.37844 -0.20927469 -0.082694561 -0.089773204 -0.45535631 -200.37844 0 318600 -200.37844 -200.37844 -0.059874587 -0.18733641 -6.9501523e-05 0.0077821546 -200.37844 0 318700 -200.37844 -200.37844 -0.0096287438 0.04247152 -0.0065866841 -0.064771067 -200.37844 0 318754 -200.37844 -200.37844 -0.0023876194 -0.0030049348 -0.0040991657 -5.8757842e-05 -200.37844 0 Loop time of 22.724 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 = -200.375859116 -200.378440235 -200.378440235 Force two-norm initial, final = 0.584329 4.24716e-05 Force max component initial, final = 0.537382 1.66145e-05 Final line search alpha, max atom move = 1 1.66145e-05 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.465 | 20.465 | 20.465 | 0.0 | 90.06 Neigh | 1.0252 | 1.0252 | 1.0252 | 0.0 | 4.51 Comm | 0.45777 | 0.45777 | 0.45777 | 0.0 | 2.01 Output | 0.020661 | 0.020661 | 0.020661 | 0.0 | 0.09 Modify | 0.0013523 | 0.0013523 | 0.0013523 | 0.0 | 0.01 Other | | 0.7538 | | | 3.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9353 ave 9353 max 9353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74854 ave 74854 max 74854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74854 Ave neighs/atom = 645.293 Neighbor list builds = 89 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 : 318754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318754 -200.44749 -200.44749 -23.393978 43.261853 16.29143 -129.73522 -200.44749 0 318800 -200.44985 -200.44985 -0.10180561 -12.057079 9.3349115 2.416751 -200.44985 0 318900 -200.45002 -200.45002 2.4238242 -1.347023 3.2641049 5.3543907 -200.45002 0 319000 -200.45003 -200.45003 -0.14985927 -0.3030044 -0.47745013 0.33087671 -200.45003 0 319100 -200.45004 -200.45004 -0.012027209 -0.056436698 0.039479508 -0.019124438 -200.45004 0 319200 -200.45004 -200.45004 -0.00038331706 0.00016185783 -0.0021717888 0.0008599798 -200.45004 0 319300 -200.45004 -200.45004 9.7086207e-05 8.3875438e-06 0.00018481467 9.8056411e-05 -200.45004 0 319400 -200.45004 -200.45004 -4.3758667e-07 4.9953485e-06 -6.4378434e-06 1.2973494e-07 -200.45004 0 319416 -200.45004 -200.45004 2.6814557e-07 -1.809028e-06 1.7199224e-06 8.9354231e-07 -200.45004 0 Loop time of 28.2632 on 1 procs for 662 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.447488379 -200.450035272 -200.450035272 Force two-norm initial, final = 0.567283 1.29496e-08 Force max component initial, final = 0.525809 7.32815e-09 Final line search alpha, max atom move = 1 7.32815e-09 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.08 | 25.08 | 25.08 | 0.0 | 88.74 Neigh | 1.5001 | 1.5001 | 1.5001 | 0.0 | 5.31 Comm | 0.69263 | 0.69263 | 0.69263 | 0.0 | 2.45 Output | 0.00037479 | 0.00037479 | 0.00037479 | 0.0 | 0.00 Modify | 0.0015635 | 0.0015635 | 0.0015635 | 0.0 | 0.01 Other | | 0.988 | | | 3.50 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: 74874 ave 74874 max 74874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74874 Ave neighs/atom = 645.466 Neighbor list builds = 136 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 319416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319416 -200.51505 -200.51505 -22.017672 33.891277 20.972734 -120.91703 -200.51505 0 319500 -200.51717 -200.51717 5.1934329 9.7020998 -3.9931755 9.8713746 -200.51717 0 319600 -200.51727 -200.51727 -2.9479243 -4.551863 -5.4917024 1.1997926 -200.51727 0 319700 -200.51729 -200.51729 -0.21970292 -0.19296368 -1.6743803 1.2082352 -200.51729 0 319800 -200.5173 -200.5173 -0.46659866 -1.0188109 -0.39122975 0.010244643 -200.5173 0 319900 -200.51731 -200.51731 0.29629132 0.56227527 0.070482666 0.25611603 -200.51731 0 320000 -200.51731 -200.51731 0.029270826 -0.073750226 0.044318145 0.11724456 -200.51731 0 320100 -200.51731 -200.51731 0.015075197 0.078161242 -0.027056857 -0.0058787936 -200.51731 0 320200 -200.51731 -200.51731 -0.00087438099 -0.020346431 0.026569529 -0.0088462411 -200.51731 0 320300 -200.51731 -200.51731 8.1998811e-05 0.0020457965 0.0012388642 -0.0030386643 -200.51731 0 320400 -200.51731 -200.51731 2.7996311e-06 7.0511583e-05 -6.0153851e-05 -1.9588384e-06 -200.51731 0 320473 -200.51731 -200.51731 7.6019185e-09 9.1956085e-09 3.7211019e-09 9.8890452e-09 -200.51731 0 Loop time of 44.9849 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.515050638 -200.517309857 -200.517309857 Force two-norm initial, final = 0.524515 1.175e-09 Force max component initial, final = 0.489952 2.29719e-10 Final line search alpha, max atom move = 0.5 1.1486e-10 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.952 | 39.952 | 39.952 | 0.0 | 88.81 Neigh | 2.3111 | 2.3111 | 2.3111 | 0.0 | 5.14 Comm | 0.81006 | 0.81006 | 0.81006 | 0.0 | 1.80 Output | 0.00056696 | 0.00056696 | 0.00056696 | 0.0 | 0.00 Modify | 0.002588 | 0.002588 | 0.002588 | 0.0 | 0.01 Other | | 1.909 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74886 ave 74886 max 74886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74886 Ave neighs/atom = 645.569 Neighbor list builds = 203 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 320473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320473 -200.57452 -200.57452 -19.036747 20.906262 26.393486 -104.40999 -200.57452 0 320500 -200.57604 -200.57604 0.86174782 -5.0630688 4.9294447 2.7188675 -200.57604 0 320600 -200.57625 -200.57625 0.33020835 0.75800117 0.36454193 -0.13191805 -200.57625 0 320700 -200.57626 -200.57626 0.17851792 -0.10195734 0.38386656 0.25364455 -200.57626 0 320800 -200.57626 -200.57626 0.092827334 -0.030481457 0.12187638 0.18708708 -200.57626 0 320900 -200.57626 -200.57626 0.0040891695 0.019884532 -0.0053486578 -0.0022683658 -200.57626 0 321000 -200.57626 -200.57626 -0.0024780351 0.014675408 -0.015213814 -0.006895699 -200.57626 0 321100 -200.57626 -200.57626 3.3998651e-06 0.00022749809 -0.00021710601 -1.9249124e-07 -200.57626 0 321200 -200.57626 -200.57626 5.6734466e-05 -9.4681018e-05 0.00018095735 8.3927068e-05 -200.57626 0 321202 -200.57626 -200.57626 -2.9375476e-07 4.6456461e-07 -3.1179166e-07 -1.0340372e-06 -200.57626 0 Loop time of 31.1319 on 1 procs for 729 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.574521208 -200.576259685 -200.576259685 Force two-norm initial, final = 0.452105 4.91788e-07 Force max component initial, final = 0.422973 1.17697e-07 Final line search alpha, max atom move = 0.5 5.88485e-08 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.191 | 28.191 | 28.191 | 0.0 | 90.55 Neigh | 1.016 | 1.016 | 1.016 | 0.0 | 3.26 Comm | 0.65727 | 0.65727 | 0.65727 | 0.0 | 2.11 Output | 0.00049591 | 0.00049591 | 0.00049591 | 0.0 | 0.00 Modify | 0.022292 | 0.022292 | 0.022292 | 0.0 | 0.07 Other | | 1.245 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74858 ave 74858 max 74858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74858 Ave neighs/atom = 645.328 Neighbor list builds = 93 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 : 321202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321202 -200.62211 -200.62211 -14.963032 5.2854855 32.247878 -82.422461 -200.62211 0 321300 -200.62315 -200.62315 2.6093232 1.9897032 0.026499505 5.8117669 -200.62315 0 321400 -200.6232 -200.6232 -0.38198478 -2.5133405 -0.053833862 1.4212201 -200.6232 0 321500 -200.62322 -200.62322 0.33095147 0.18642569 0.8291291 -0.022700392 -200.62322 0 321600 -200.62322 -200.62322 0.041497763 0.26793855 -0.067523316 -0.075921943 -200.62322 0 321700 -200.62322 -200.62322 0.0249071 -0.21243531 0.30277096 -0.015614351 -200.62322 0 321800 -200.62322 -200.62322 0.023834713 0.086568327 -0.068561125 0.053496937 -200.62322 0 321900 -200.62322 -200.62322 0.036718518 -0.035595229 0.095765003 0.049985781 -200.62322 0 322000 -200.62322 -200.62322 0.028041709 0.012104672 0.0046300494 0.067390405 -200.62322 0 322100 -200.62322 -200.62322 0.045362622 0.053918335 0.057683819 0.02448571 -200.62322 0 322200 -200.62322 -200.62322 0.0014148195 -0.0019227661 0.0098804246 -0.0037131999 -200.62322 0 322300 -200.62322 -200.62322 0.00016836051 0.00059957407 0.00083128659 -0.00092577911 -200.62322 0 322400 -200.62322 -200.62322 -8.8234226e-05 2.0690004e-06 -6.3362584e-05 -0.00020340909 -200.62322 0 322500 -200.62322 -200.62322 -6.6147983e-06 -3.3440153e-05 5.4876182e-05 -4.1280424e-05 -200.62322 0 322600 -200.62322 -200.62322 -8.2965228e-07 -3.5098599e-05 -1.3024459e-05 4.5634102e-05 -200.62322 0 322610 -200.62322 -200.62322 3.5732541e-08 -5.4850292e-07 8.7415436e-08 5.6828511e-07 -200.62322 0 Loop time of 63.7136 on 1 procs for 1408 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.62210831 -200.62322312 -200.62322312 Force two-norm initial, final = 0.36518 1.26273e-07 Force max component initial, final = 0.333838 2.48749e-08 Final line search alpha, max atom move = 0.5 1.24375e-08 Iterations, force evaluations = 1408 2815 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.332 | 56.332 | 56.332 | 0.0 | 88.41 Neigh | 3.7301 | 3.7301 | 3.7301 | 0.0 | 5.85 Comm | 1.1863 | 1.1863 | 1.1863 | 0.0 | 1.86 Output | 0.00080609 | 0.00080609 | 0.00080609 | 0.0 | 0.00 Modify | 0.044343 | 0.044343 | 0.044343 | 0.0 | 0.07 Other | | 2.42 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74878 ave 74878 max 74878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74878 Ave neighs/atom = 645.5 Neighbor list builds = 302 Dangerous builds = 214 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 322610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322610 -200.65493 -200.65493 -10.155599 -11.873483 37.477736 -56.07105 -200.65493 0 322700 -200.65546 -200.65546 -0.50790188 0.6478797 -0.9169475 -1.2546378 -200.65546 0 322800 -200.65547 -200.65547 0.12673043 0.40262393 0.76124216 -0.7836748 -200.65547 0 322900 -200.65547 -200.65547 0.37500204 0.59461181 0.37162458 0.15876972 -200.65547 0 323000 -200.65547 -200.65547 0.018390497 0.1096709 0.014191114 -0.068690523 -200.65547 0 323100 -200.65547 -200.65547 0.0063955706 0.025296036 -0.01554327 0.0094339458 -200.65547 0 323200 -200.65547 -200.65547 0.00048960695 0.0010703624 -0.0020236252 0.0024220837 -200.65547 0 323300 -200.65547 -200.65547 0.001164794 -0.0055115741 0.0053179997 0.0036879564 -200.65547 0 323400 -200.65547 -200.65547 -5.2277487e-06 -7.8413917e-07 -1.5190692e-05 2.9158482e-07 -200.65547 0 323500 -200.65547 -200.65547 -2.6854826e-07 1.8468659e-06 -5.8531808e-07 -2.0671926e-06 -200.65547 0 323600 -200.65547 -200.65547 1.8228935e-09 3.1494689e-09 -6.620662e-10 2.9812779e-09 -200.65547 0 323616 -200.65547 -200.65547 3.6563204e-09 -6.0168371e-09 9.8606267e-10 1.5999736e-08 -200.65547 0 Loop time of 43.3529 on 1 procs for 1006 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 = -200.654931668 -200.65547455 -200.65547455 Force two-norm initial, final = 0.281089 7.69738e-11 Force max component initial, final = 0.227075 6.48043e-11 Final line search alpha, max atom move = 1 6.48043e-11 Iterations, force evaluations = 1006 2011 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.438 | 40.438 | 40.438 | 0.0 | 93.28 Neigh | 0.51499 | 0.51499 | 0.51499 | 0.0 | 1.19 Comm | 0.63895 | 0.63895 | 0.63895 | 0.0 | 1.47 Output | 0.00056672 | 0.00056672 | 0.00056672 | 0.0 | 0.00 Modify | 0.0024667 | 0.0024667 | 0.0024667 | 0.0 | 0.01 Other | | 1.758 | | | 4.06 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: 74878 ave 74878 max 74878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74878 Ave neighs/atom = 645.5 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 : 323616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323616 -200.67163 -200.67163 -5.3279632 -29.382223 41.611817 -28.213484 -200.67163 0 323700 -200.67179 -200.67179 -0.32685892 -0.4980142 0.24166942 -0.72423197 -200.67179 0 323800 -200.6718 -200.6718 0.30817607 0.43559449 0.52392279 -0.034989053 -200.6718 0 323900 -200.6718 -200.6718 -0.029646397 -0.34056398 -0.11457056 0.36619535 -200.6718 0 324000 -200.6718 -200.6718 0.018206119 0.077430762 -0.14267917 0.11986676 -200.6718 0 324100 -200.6718 -200.6718 -0.0044456135 -0.0058351931 -0.0055355809 -0.0019660665 -200.6718 0 324200 -200.6718 -200.6718 -4.6360027e-06 7.8653472e-05 -8.0522064e-06 -8.4509274e-05 -200.6718 0 324300 -200.6718 -200.6718 6.8773405e-05 7.2822708e-05 1.6421318e-05 0.00011707619 -200.6718 0 324322 -200.6718 -200.6718 -1.8330707e-09 -1.3046314e-06 1.0291569e-06 2.6997527e-07 -200.6718 0 Loop time of 29.9523 on 1 procs for 706 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.67162847 -200.671800845 -200.671800845 Force two-norm initial, final = 0.237001 2.59903e-08 Force max component initial, final = 0.168503 5.4431e-09 Final line search alpha, max atom move = 0.5 2.72155e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.72 | 27.72 | 27.72 | 0.0 | 92.55 Neigh | 0.51427 | 0.51427 | 0.51427 | 0.0 | 1.72 Comm | 0.49285 | 0.49285 | 0.49285 | 0.0 | 1.65 Output | 0.00037313 | 0.00037313 | 0.00037313 | 0.0 | 0.00 Modify | 0.022089 | 0.022089 | 0.022089 | 0.0 | 0.07 Other | | 1.203 | | | 4.02 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: 74838 ave 74838 max 74838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74838 Ave neighs/atom = 645.155 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 : 324322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324322 -200.67268 -200.67268 -0.23084126 -44.247209 44.711133 -1.156448 -200.67268 0 324400 -200.67274 -200.67274 0.025065524 0.16979431 -0.0079029734 -0.08669476 -200.67274 0 324500 -200.67274 -200.67274 0.29786539 0.224736 0.44603163 0.22282853 -200.67274 0 324600 -200.67274 -200.67274 0.019831946 0.02857094 0.16347872 -0.13255382 -200.67274 0 324700 -200.67274 -200.67274 0.013929569 0.029887634 0.023624959 -0.011723886 -200.67274 0 324800 -200.67274 -200.67274 0.011041444 0.011992938 0.011103882 0.010027511 -200.67274 0 324900 -200.67274 -200.67274 -0.00083483341 -0.00065188953 -0.0048482925 0.0029956818 -200.67274 0 325000 -200.67274 -200.67274 -0.00070436851 0.0012006225 -0.0014385921 -0.001875136 -200.67274 0 325074 -200.67274 -200.67274 3.9167424e-07 -3.52739e-05 2.4941863e-05 1.150706e-05 -200.67274 0 Loop time of 30.1867 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 = linesearch alpha is zero Energy initial, next-to-last, final = -200.672680152 -200.672739504 -200.672739504 Force two-norm initial, final = 0.254826 3.89782e-07 Force max component initial, final = 0.181045 1.42871e-07 Final line search alpha, max atom move = 0.5 7.14355e-08 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.6 | 28.6 | 28.6 | 0.0 | 94.74 Neigh | 0.068645 | 0.068645 | 0.068645 | 0.0 | 0.23 Comm | 0.46045 | 0.46045 | 0.46045 | 0.0 | 1.53 Output | 0.00039816 | 0.00039816 | 0.00039816 | 0.0 | 0.00 Modify | 0.022098 | 0.022098 | 0.022098 | 0.0 | 0.07 Other | | 1.035 | | | 3.43 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: 74818 ave 74818 max 74818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74818 Ave neighs/atom = 644.983 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 : 325074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325074 -200.66029 -200.66029 3.873803 -56.229734 45.743983 22.10716 -200.66029 0 325100 -200.66043 -200.66043 -2.2597425 -1.9795228 -2.4398875 -2.3598171 -200.66043 0 325200 -200.66044 -200.66044 0.076850745 -0.032507954 0.67638828 -0.41332809 -200.66044 0 325300 -200.66044 -200.66044 0.57107587 0.64337602 0.80216313 0.26768847 -200.66044 0 325400 -200.66044 -200.66044 -0.22772477 -0.30441927 -0.38705764 0.0083026061 -200.66044 0 325500 -200.66044 -200.66044 -0.06145407 -0.090826551 -0.035079489 -0.05845617 -200.66044 0 325600 -200.66044 -200.66044 0.017356778 -0.049988303 0.027765801 0.074292835 -200.66044 0 325700 -200.66044 -200.66044 -0.060291836 -0.020425008 -0.079211081 -0.081239419 -200.66044 0 325800 -200.66044 -200.66044 5.0740562e-05 -0.0012999969 -0.0024388098 0.0038910284 -200.66044 0 325832 -200.66044 -200.66044 -0.00072317012 -0.00015689122 -0.00016303724 -0.0018495819 -200.66044 0 Loop time of 30.8513 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 = -200.660288847 -200.660441762 -200.660441762 Force two-norm initial, final = 0.307426 1.10598e-05 Force max component initial, final = 0.227686 7.4889e-06 Final line search alpha, max atom move = 1 7.4889e-06 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.912 | 28.912 | 28.912 | 0.0 | 93.71 Neigh | 0.3037 | 0.3037 | 0.3037 | 0.0 | 0.98 Comm | 0.48004 | 0.48004 | 0.48004 | 0.0 | 1.56 Output | 0.00043011 | 0.00043011 | 0.00043011 | 0.0 | 0.00 Modify | 0.0017469 | 0.0017469 | 0.0017469 | 0.0 | 0.01 Other | | 1.154 | | | 3.74 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: 74786 ave 74786 max 74786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74786 Ave neighs/atom = 644.707 Neighbor list builds = 26 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 325832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325832 -200.63612 -200.63612 8.0750888 -1.3394312 -17.178854 42.743552 -200.63612 0 325900 -200.63642 -200.63642 -1.23303 -1.4137402 -0.69500835 -1.5903415 -200.63642 0 326000 -200.63642 -200.63642 -0.032171443 0.49329554 -0.082710257 -0.50709962 -200.63642 0 326100 -200.63642 -200.63642 0.11180916 0.11237664 0.055541075 0.16750975 -200.63642 0 326200 -200.63642 -200.63642 0.0088017159 0.012497978 -0.015354814 0.029261983 -200.63642 0 326300 -200.63642 -200.63642 -0.0095819529 -0.0010933621 0.011667783 -0.039320279 -200.63642 0 326400 -200.63642 -200.63642 -0.0062345338 -0.012087201 -0.0047359106 -0.0018804901 -200.63642 0 326500 -200.63642 -200.63642 0.00056960477 0.00091852088 0.00076732972 2.2963699e-05 -200.63642 0 326519 -200.63642 -200.63642 -1.6266902e-05 1.3667031e-05 5.5145808e-05 -0.00011761355 -200.63642 0 Loop time of 28.4274 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 = -200.636124344 -200.636421921 -200.636421921 Force two-norm initial, final = 0.18983 1.2236e-06 Force max component initial, final = 0.173083 4.76209e-07 Final line search alpha, max atom move = 1 4.76209e-07 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.853 | 25.853 | 25.853 | 0.0 | 90.94 Neigh | 0.753 | 0.753 | 0.753 | 0.0 | 2.65 Comm | 0.41708 | 0.41708 | 0.41708 | 0.0 | 1.47 Output | 0.00041199 | 0.00041199 | 0.00041199 | 0.0 | 0.00 Modify | 0.0016041 | 0.0016041 | 0.0016041 | 0.0 | 0.01 Other | | 1.402 | | | 4.93 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: 74774 ave 74774 max 74774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74774 Ave neighs/atom = 644.603 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 : 326519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326519 -200.60931 -200.60931 8.7453005 -62.727615 40.315743 48.647774 -200.60931 0 326600 -200.60974 -200.60974 0.028211654 -0.76832944 1.3968096 -0.54384517 -200.60974 0 326700 -200.60975 -200.60975 0.11662282 -0.20713992 -0.21479634 0.77180471 -200.60975 0 326800 -200.60975 -200.60975 0.30822104 0.42406748 -0.099239828 0.59983546 -200.60975 0 326900 -200.60975 -200.60975 -0.010638419 0.0029581369 -0.020089513 -0.01478388 -200.60975 0 327000 -200.60975 -200.60975 0.0054986517 0.011840093 0.004531053 0.00012480891 -200.60975 0 327100 -200.60975 -200.60975 -0.0035054449 -0.0051039807 0.00011360596 -0.0055259601 -200.60975 0 327200 -200.60975 -200.60975 0.00060652832 0.0010985587 0.0019904102 -0.001269384 -200.60975 0 327288 -200.60975 -200.60975 0.0036375698 0.0072032547 0.010644357 -0.0069349026 -200.60975 0 Loop time of 31.947 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 = -200.609313698 -200.609754519 -200.609754519 Force two-norm initial, final = 0.362674 6.00935e-05 Force max component initial, final = 0.254023 4.30975e-05 Final line search alpha, max atom move = 1 4.30975e-05 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.186 | 29.186 | 29.186 | 0.0 | 91.36 Neigh | 0.94223 | 0.94223 | 0.94223 | 0.0 | 2.95 Comm | 0.55365 | 0.55365 | 0.55365 | 0.0 | 1.73 Output | 0.00038433 | 0.00038433 | 0.00038433 | 0.0 | 0.00 Modify | 0.0017331 | 0.0017331 | 0.0017331 | 0.0 | 0.01 Other | | 1.263 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74738 ave 74738 max 74738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74738 Ave neighs/atom = 644.293 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 : 327288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327288 -200.57717 -200.57717 10.748284 -64.467425 38.326315 58.385963 -200.57717 0 327300 -200.57765 -200.57765 2.1593222 5.0956101 2.8736426 -1.491286 -200.57765 0 327400 -200.57774 -200.57774 0.35225974 1.6368102 0.045817188 -0.6258482 -200.57774 0 327500 -200.57776 -200.57776 -0.10211412 0.10828399 0.65786198 -1.0724883 -200.57776 0 327600 -200.57776 -200.57776 -0.12481252 -0.077470797 -0.4032996 0.10633285 -200.57776 0 327700 -200.57776 -200.57776 -0.46781517 -0.57935892 -0.53313082 -0.29095577 -200.57776 0 327800 -200.57776 -200.57776 0.032021042 0.017579907 0.036452902 0.042030318 -200.57776 0 327900 -200.57776 -200.57776 0.00085763717 0.00036124444 -0.00067869232 0.0028903594 -200.57776 0 328000 -200.57776 -200.57776 -1.4646128e-06 -9.760437e-05 -9.0603756e-05 0.00018381429 -200.57776 0 328062 -200.57776 -200.57776 -1.8215067e-05 -2.5340313e-05 -1.094063e-05 -1.8364259e-05 -200.57776 0 Loop time of 31.6391 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 = -200.577170855 -200.577764935 -200.577764935 Force two-norm initial, final = 0.387793 1.3727e-07 Force max component initial, final = 0.261088 1.02675e-07 Final line search alpha, max atom move = 1 1.02675e-07 Iterations, force evaluations = 774 1547 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.087 | 29.087 | 29.087 | 0.0 | 91.93 Neigh | 0.60602 | 0.60602 | 0.60602 | 0.0 | 1.92 Comm | 0.64855 | 0.64855 | 0.64855 | 0.0 | 2.05 Output | 0.00042367 | 0.00042367 | 0.00042367 | 0.0 | 0.00 Modify | 0.0017393 | 0.0017393 | 0.0017393 | 0.0 | 0.01 Other | | 1.296 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74514 ave 74514 max 74514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74514 Ave neighs/atom = 642.362 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 : 328062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328062 -200.54355 -200.54355 11.146759 -62.395204 34.294967 61.540513 -200.54355 0 328100 -200.54414 -200.54414 -0.090366829 -0.24336565 -0.15621722 0.12848238 -200.54414 0 328200 -200.54418 -200.54418 0.038735144 -0.083280326 0.089286114 0.11019964 -200.54418 0 328300 -200.54418 -200.54418 0.11151221 0.060530913 0.19162227 0.082383435 -200.54418 0 328400 -200.54418 -200.54418 -0.0068341656 -0.0082860257 -0.10109108 0.088874612 -200.54418 0 328500 -200.54418 -200.54418 0.012573526 0.027232234 -0.010193417 0.02068176 -200.54418 0 328600 -200.54418 -200.54418 -0.0093422519 0.0028342183 0.022667789 -0.053528763 -200.54418 0 328700 -200.54418 -200.54418 0.0028738456 0.0013378839 0.00085919577 0.0064244571 -200.54418 0 328800 -200.54418 -200.54418 0.0013160607 -0.0028424414 0.0061881265 0.0006024972 -200.54418 0 328900 -200.54418 -200.54418 -1.9095517e-06 0.00010180747 -7.9630369e-05 -2.7905751e-05 -200.54418 0 329000 -200.54418 -200.54418 -1.9596766e-05 -0.00024536959 0.00016381559 2.2763704e-05 -200.54418 0 329100 -200.54418 -200.54418 0.00030036979 0.00063140488 0.00034045299 -7.0748507e-05 -200.54418 0 329142 -200.54418 -200.54418 1.9086837e-07 1.0348379e-05 -1.0071383e-05 2.956095e-07 -200.54418 0 Loop time of 44.0853 on 1 procs for 1080 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.54355359 -200.544184695 -200.544184695 Force two-norm initial, final = 0.38435 1.81265e-07 Force max component initial, final = 0.25272 5.15623e-08 Final line search alpha, max atom move = 0.5 2.57811e-08 Iterations, force evaluations = 1080 2160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.869 | 40.869 | 40.869 | 0.0 | 92.71 Neigh | 0.73029 | 0.73029 | 0.73029 | 0.0 | 1.66 Comm | 0.77563 | 0.77563 | 0.77563 | 0.0 | 1.76 Output | 0.0006144 | 0.0006144 | 0.0006144 | 0.0 | 0.00 Modify | 0.022797 | 0.022797 | 0.022797 | 0.0 | 0.05 Other | | 1.687 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74306 ave 74306 max 74306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74306 Ave neighs/atom = 640.569 Neighbor list builds = 64 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 329142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329142 -200.51177 -200.51177 10.941942 -55.763129 29.542957 59.045999 -200.51177 0 329200 -200.51231 -200.51231 -0.30415855 -2.3375787 4.117354 -2.692251 -200.51231 0 329300 -200.51233 -200.51233 0.025047974 0.027588486 -0.017163434 0.064718869 -200.51233 0 329400 -200.51233 -200.51233 -0.014313397 -0.044136763 -0.034069567 0.035266138 -200.51233 0 329500 -200.51233 -200.51233 -0.0035129774 0.039156511 -0.0068385284 -0.042856915 -200.51233 0 329600 -200.51233 -200.51233 -0.0027541803 0.001559891 0.00030000044 -0.010122432 -200.51233 0 329700 -200.51233 -200.51233 0.0018315008 0.0032026868 0.00808781 -0.0057959945 -200.51233 0 329800 -200.51233 -200.51233 0.0015327677 0.001538999 0.003271098 -0.00021179395 -200.51233 0 329896 -200.51233 -200.51233 -9.5469802e-06 2.4102235e-05 -4.2291847e-05 -1.0451329e-05 -200.51233 0 Loop time of 31.2462 on 1 procs for 754 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.511774795 -200.512334836 -200.512334836 Force two-norm initial, final = 0.353184 6.56047e-07 Force max component initial, final = 0.239177 1.71295e-07 Final line search alpha, max atom move = 1 1.71295e-07 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.677 | 28.677 | 28.677 | 0.0 | 91.78 Neigh | 0.74244 | 0.74244 | 0.74244 | 0.0 | 2.38 Comm | 0.46096 | 0.46096 | 0.46096 | 0.0 | 1.48 Output | 0.00036979 | 0.00036979 | 0.00036979 | 0.0 | 0.00 Modify | 0.0017593 | 0.0017593 | 0.0017593 | 0.0 | 0.01 Other | | 1.364 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74106 ave 74106 max 74106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74106 Ave neighs/atom = 638.845 Neighbor list builds = 67 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 : 329896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329896 -200.48451 -200.48451 9.1662408 -46.532448 23.568562 50.462608 -200.48451 0 329900 -200.48474 -200.48474 2.7710716 -8.433986 -34.426659 51.17386 -200.48474 0 330000 -200.4849 -200.4849 -1.155374 -1.9350902 -0.47916943 -1.0518623 -200.4849 0 330100 -200.48491 -200.48491 -0.86452446 -0.54512006 -1.3316077 -0.71684566 -200.48491 0 330200 -200.48491 -200.48491 -0.15312671 -0.20386592 0.12818045 -0.38369466 -200.48491 0 330300 -200.48491 -200.48491 -0.10689879 -0.068927434 -0.12968719 -0.12208176 -200.48491 0 330400 -200.48491 -200.48491 -0.0044149783 -0.027383031 -0.050585799 0.064723895 -200.48491 0 330500 -200.48491 -200.48491 -0.096385315 -0.10241752 -0.11752163 -0.069216795 -200.48491 0 330600 -200.48491 -200.48491 0.021058192 -0.19708988 0.14011993 0.12014452 -200.48491 0 330700 -200.48491 -200.48491 0.0051416136 0.0068646306 0.012328625 -0.0037684144 -200.48491 0 330800 -200.48491 -200.48491 0.0059963196 -0.019269111 0.023664482 0.013593588 -200.48491 0 330900 -200.48491 -200.48491 -0.0013756134 -0.0054011486 0.0048186171 -0.0035443088 -200.48491 0 331000 -200.48491 -200.48491 -0.0010248531 6.6890998e-06 -9.1952943e-05 -0.0029892953 -200.48491 0 331052 -200.48491 -200.48491 -6.6733557e-05 -0.00022472314 4.4666143e-05 -2.0143678e-05 -200.48491 0 Loop time of 48.2737 on 1 procs for 1156 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.484507889 -200.484914297 -200.484914297 Force two-norm initial, final = 0.296751 9.41832e-07 Force max component initial, final = 0.204427 9.10664e-07 Final line search alpha, max atom move = 1 9.10664e-07 Iterations, force evaluations = 1156 2311 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.957 | 43.957 | 43.957 | 0.0 | 91.06 Neigh | 1.4012 | 1.4012 | 1.4012 | 0.0 | 2.90 Comm | 0.8182 | 0.8182 | 0.8182 | 0.0 | 1.69 Output | 0.000664 | 0.000664 | 0.000664 | 0.0 | 0.00 Modify | 0.0026886 | 0.0026886 | 0.0026886 | 0.0 | 0.01 Other | | 2.094 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74330 ave 74330 max 74330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74330 Ave neighs/atom = 640.776 Neighbor list builds = 122 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 331052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331052 -200.46373 -200.46373 6.9135258 -34.540377 16.818851 38.462104 -200.46373 0 331100 -200.46395 -200.46395 -0.29420072 -1.3787644 0.17074652 0.32541573 -200.46395 0 331200 -200.46397 -200.46397 0.11214954 0.23313654 0.56894891 -0.46563684 -200.46397 0 331300 -200.46397 -200.46397 0.056765841 0.18254217 -0.090887325 0.078642673 -200.46397 0 331400 -200.46397 -200.46397 -0.077429225 -0.16567994 -0.15564923 0.089041492 -200.46397 0 331500 -200.46397 -200.46397 0.035390624 0.053717648 0.024509716 0.027944508 -200.46397 0 331502 -200.46397 -200.46397 0.0039677445 -0.00028147925 0.0052756866 0.0069090261 -200.46397 0 Loop time of 18.9407 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 = -200.463734327 -200.463969494 -200.463969494 Force two-norm initial, final = 0.222381 4.77193e-05 Force max component initial, final = 0.155825 2.79891e-05 Final line search alpha, max atom move = 1 2.79891e-05 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.054 | 17.054 | 17.054 | 0.0 | 90.04 Neigh | 0.55133 | 0.55133 | 0.55133 | 0.0 | 2.91 Comm | 0.30488 | 0.30488 | 0.30488 | 0.0 | 1.61 Output | 0.020594 | 0.020594 | 0.020594 | 0.0 | 0.11 Modify | 0.041958 | 0.041958 | 0.041958 | 0.0 | 0.22 Other | | 0.9682 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74350 ave 74350 max 74350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74350 Ave neighs/atom = 640.948 Neighbor list builds = 57 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 : 331502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331502 -200.45083 -200.45083 4.4902254 -21.289943 10.322066 24.438553 -200.45083 0 331600 -200.45093 -200.45093 -0.20120283 -0.52471046 0.19190211 -0.27080014 -200.45093 0 331700 -200.45093 -200.45093 0.069569733 0.29304517 0.033916187 -0.11825216 -200.45093 0 331800 -200.45093 -200.45093 0.027349863 0.34318661 -0.20823538 -0.052901637 -200.45093 0 331900 -200.45093 -200.45093 0.00016573701 -0.19316738 0.08868461 0.10497999 -200.45093 0 332000 -200.45093 -200.45093 -0.016880681 -0.026219187 0.0044084537 -0.028831309 -200.45093 0 332100 -200.45093 -200.45093 -0.0002397952 0.0038818215 -0.016823327 0.01222212 -200.45093 0 332200 -200.45093 -200.45093 -8.586081e-05 -0.0062880191 0.0026274448 0.0034029919 -200.45093 0 332230 -200.45093 -200.45093 -0.00019695906 0.00075210945 -0.0014872584 0.00014427173 -200.45093 0 Loop time of 29.8407 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 = -200.450834872 -200.45092862 -200.45092862 Force two-norm initial, final = 0.139173 1.00547e-05 Force max component initial, final = 0.0990167 6.02576e-06 Final line search alpha, max atom move = 1 6.02576e-06 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.764 | 27.764 | 27.764 | 0.0 | 93.04 Neigh | 0.37322 | 0.37322 | 0.37322 | 0.0 | 1.25 Comm | 0.3595 | 0.3595 | 0.3595 | 0.0 | 1.20 Output | 0.00038767 | 0.00038767 | 0.00038767 | 0.0 | 0.00 Modify | 0.0017178 | 0.0017178 | 0.0017178 | 0.0 | 0.01 Other | | 1.342 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74350 ave 74350 max 74350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74350 Ave neighs/atom = 640.948 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 : 332230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332230 -200.44658 -200.44658 1.3235599 -7.1396268 3.2140343 7.8962723 -200.44658 0 332300 -200.4466 -200.4466 -0.016590784 -0.033735532 0.0021489547 -0.018185775 -200.4466 0 332400 -200.4466 -200.4466 -0.0015739232 0.0015033532 0.075827387 -0.08205251 -200.4466 0 332500 -200.4466 -200.4466 -0.09250261 -0.12328913 -0.1011309 -0.053087791 -200.4466 0 332600 -200.4466 -200.4466 0.036783403 0.051494054 0.045578997 0.013277158 -200.4466 0 332700 -200.4466 -200.4466 0.0083816798 0.017833538 0.013266092 -0.0059545913 -200.4466 0 332800 -200.4466 -200.4466 -0.00021057829 -0.00080678623 -0.0003804645 0.00055551585 -200.4466 0 332900 -200.4466 -200.4466 -0.0029789301 -0.0034831738 -0.0029432285 -0.002510388 -200.4466 0 333000 -200.4466 -200.4466 -1.3086973e-06 -1.3980752e-06 -1.0227803e-06 -1.5052365e-06 -200.4466 0 333100 -200.4466 -200.4466 -4.5941528e-10 1.0696446e-09 -3.3683884e-09 9.2049791e-10 -200.4466 0 333153 -200.4466 -200.4466 -2.1181132e-10 -1.1512845e-09 1.5279916e-10 3.630514e-10 -200.4466 0 Loop time of 37.4149 on 1 procs for 923 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.446583687 -200.446596824 -200.446596824 Force two-norm initial, final = 0.0456453 1.0261e-11 Force max component initial, final = 0.0319944 4.66504e-12 Final line search alpha, max atom move = 1 4.66504e-12 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.473 | 35.473 | 35.473 | 0.0 | 94.81 Neigh | 0.072703 | 0.072703 | 0.072703 | 0.0 | 0.19 Comm | 0.6546 | 0.6546 | 0.6546 | 0.0 | 1.75 Output | 0.00048995 | 0.00048995 | 0.00048995 | 0.0 | 0.00 Modify | 0.01846 | 0.01846 | 0.01846 | 0.0 | 0.05 Other | | 1.195 | | | 3.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74382 ave 74382 max 74382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74382 Ave neighs/atom = 641.224 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 : 333153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333153 -200.45122 -200.45122 -1.3416732 7.5351673 -3.4374563 -8.1227307 -200.45122 0 333200 -200.45124 -200.45124 0.013395454 0.13812332 -0.09168427 -0.0062526838 -200.45124 0 333300 -200.45124 -200.45124 -0.22796276 -0.093127492 -0.30141919 -0.2893416 -200.45124 0 333400 -200.45124 -200.45124 -0.039486558 -0.027198698 -0.058315355 -0.03294562 -200.45124 0 333500 -200.45124 -200.45124 0.019667074 0.020903088 0.012401892 0.025696244 -200.45124 0 333600 -200.45124 -200.45124 -0.00020635198 0.0010129906 -0.00074284554 -0.00088920101 -200.45124 0 333641 -200.45124 -200.45124 0.00028459323 0.00069945995 -0.0011988806 0.0013532003 -200.45124 0 Loop time of 19.8106 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 = -200.451222485 -200.451236316 -200.451236316 Force two-norm initial, final = 0.0476076 1.12994e-05 Force max component initial, final = 0.0329124 5.4831e-06 Final line search alpha, max atom move = 1 5.4831e-06 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.346 | 18.346 | 18.346 | 0.0 | 92.61 Neigh | 0.093467 | 0.093467 | 0.093467 | 0.0 | 0.47 Comm | 0.31389 | 0.31389 | 0.31389 | 0.0 | 1.58 Output | 0.00026774 | 0.00026774 | 0.00026774 | 0.0 | 0.00 Modify | 0.0011764 | 0.0011764 | 0.0011764 | 0.0 | 0.01 Other | | 1.056 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74378 ave 74378 max 74378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74378 Ave neighs/atom = 641.19 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 : 333641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333641 -200.46447 -200.46447 -4.4172806 21.338993 -10.228581 -24.362254 -200.46447 0 333700 -200.46456 -200.46456 -0.90421588 -0.26457288 -2.4579741 0.0098993776 -200.46456 0 333800 -200.46456 -200.46456 -0.036117402 -0.090607116 0.0045356716 -0.022280762 -200.46456 0 333900 -200.46456 -200.46456 -0.1024237 -0.18159995 -0.032590943 -0.093080223 -200.46456 0 334000 -200.46456 -200.46456 -0.35086426 -0.075360526 -0.3088506 -0.66838165 -200.46456 0 334100 -200.46456 -200.46456 -0.003294449 -0.0010370478 0.0040664902 -0.012912789 -200.46456 0 334200 -200.46456 -200.46456 0.00011098331 3.9496968e-05 7.4641801e-05 0.00021881116 -200.46456 0 334300 -200.46456 -200.46456 -2.466223e-05 -5.3096764e-06 -3.8114877e-05 -3.0562135e-05 -200.46456 0 334347 -200.46456 -200.46456 -7.950512e-09 -2.9447052e-08 2.3667431e-08 -1.8071915e-08 -200.46456 0 Loop time of 28.7654 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.464467847 -200.464562624 -200.464562624 Force two-norm initial, final = 0.138973 9.10291e-09 Force max component initial, final = 0.0987118 2.27177e-09 Final line search alpha, max atom move = 0.5 1.13588e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.164 | 27.164 | 27.164 | 0.0 | 94.43 Neigh | 0.27509 | 0.27509 | 0.27509 | 0.0 | 0.96 Comm | 0.28191 | 0.28191 | 0.28191 | 0.0 | 0.98 Output | 0.00037789 | 0.00037789 | 0.00037789 | 0.0 | 0.00 Modify | 0.022026 | 0.022026 | 0.022026 | 0.0 | 0.08 Other | | 1.022 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9371 ave 9371 max 9371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74366 ave 74366 max 74366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74366 Ave neighs/atom = 641.086 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 : 334347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334347 -200.4855 -200.4855 -7.1215147 34.092472 -16.926518 -38.530498 -200.4855 0 334400 -200.48573 -200.48573 1.6670687 2.7634021 -1.474666 3.7124699 -200.48573 0 334500 -200.48574 -200.48574 -0.094404622 0.15672323 -1.2103665 0.7704294 -200.48574 0 334600 -200.48574 -200.48574 -0.13913104 -0.21069863 -0.12064871 -0.086045784 -200.48574 0 334700 -200.48574 -200.48574 0.0039392215 -0.019503626 0.073713223 -0.042391932 -200.48574 0 334800 -200.48574 -200.48574 -0.0044477429 -0.031172573 -0.0025994899 0.020428834 -200.48574 0 334900 -200.48574 -200.48574 -0.0059024498 -0.0053352766 -0.0083282202 -0.0040438527 -200.48574 0 335000 -200.48574 -200.48574 0.0040654369 0.0037371837 0.0068206261 0.0016385008 -200.48574 0 335100 -200.48574 -200.48574 0.0007085362 -0.00085041202 -0.0005023591 0.0034783797 -200.48574 0 335200 -200.48574 -200.48574 0.0049413781 -0.0037681129 0.016308335 0.0022839117 -200.48574 0 335300 -200.48574 -200.48574 0.0013152401 0.00077455816 0.00045138675 0.0027197753 -200.48574 0 335400 -200.48574 -200.48574 0.00040244446 4.2911556e-05 0.00053914108 0.00062528076 -200.48574 0 335426 -200.48574 -200.48574 -7.2175572e-06 1.2060687e-05 5.4527711e-09 -3.3718812e-05 -200.48574 0 Loop time of 44.418 on 1 procs for 1079 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.485502064 -200.485738544 -200.485738544 Force two-norm initial, final = 0.221538 6.3773e-07 Force max component initial, final = 0.156112 1.36627e-07 Final line search alpha, max atom move = 1 1.36627e-07 Iterations, force evaluations = 1079 2158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.213 | 41.213 | 41.213 | 0.0 | 92.78 Neigh | 0.70552 | 0.70552 | 0.70552 | 0.0 | 1.59 Comm | 0.58003 | 0.58003 | 0.58003 | 0.0 | 1.31 Output | 0.00060129 | 0.00060129 | 0.00060129 | 0.0 | 0.00 Modify | 0.022915 | 0.022915 | 0.022915 | 0.0 | 0.05 Other | | 1.896 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74370 ave 74370 max 74370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74370 Ave neighs/atom = 641.121 Neighbor list builds = 60 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 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 -200.51293 -200.51293 -9.0177795 45.510468 -23.110447 -49.453359 -200.51293 0 335500 -200.51331 -200.51331 1.3960468 -0.4361888 2.436516 2.1878133 -200.51331 0 335600 -200.51332 -200.51332 -0.020060365 0.74332549 -1.6185367 0.81503013 -200.51332 0 335700 -200.51333 -200.51333 -0.095439392 -0.12236095 -0.16094192 -0.0030153054 -200.51333 0 335800 -200.51333 -200.51333 0.26635083 0.25509171 0.43657378 0.10738699 -200.51333 0 335900 -200.51333 -200.51333 -0.097835076 -0.058032334 -0.15254519 -0.082927705 -200.51333 0 336000 -200.51333 -200.51333 0.017767494 0.020875085 0.015594417 0.016832981 -200.51333 0 336100 -200.51333 -200.51333 -0.0055251456 -0.0072837769 -0.009276799 -1.4860902e-05 -200.51333 0 336200 -200.51333 -200.51333 0.00080739932 -0.0010077836 0.0027825864 0.00064739512 -200.51333 0 336300 -200.51333 -200.51333 3.6984526e-05 2.3872008e-05 3.3456018e-05 5.3625551e-05 -200.51333 0 336400 -200.51333 -200.51333 -5.4784743e-08 -3.5587686e-08 -8.2460281e-08 -4.6306262e-08 -200.51333 0 336483 -200.51333 -200.51333 1.4313663e-09 1.5798557e-09 1.6277925e-09 1.0864505e-09 -200.51333 0 Loop time of 44.0101 on 1 procs for 1057 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.512928214 -200.513329052 -200.513329052 Force two-norm initial, final = 0.290606 1.49549e-11 Force max component initial, final = 0.200355 6.59519e-12 Final line search alpha, max atom move = 1 6.59519e-12 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.467 | 40.467 | 40.467 | 0.0 | 91.95 Neigh | 1.1674 | 1.1674 | 1.1674 | 0.0 | 2.65 Comm | 0.73057 | 0.73057 | 0.73057 | 0.0 | 1.66 Output | 0.00058293 | 0.00058293 | 0.00058293 | 0.0 | 0.00 Modify | 0.0025041 | 0.0025041 | 0.0025041 | 0.0 | 0.01 Other | | 1.642 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74134 ave 74134 max 74134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74134 Ave neighs/atom = 639.086 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 : 336483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336483 -200.54472 -200.54472 -10.648779 54.182896 -28.905671 -57.223562 -200.54472 0 336500 -200.54518 -200.54518 9.9808541 8.2990945 2.0170116 19.626456 -200.54518 0 336600 -200.54525 -200.54525 -0.70025163 -2.0056854 -1.3890945 1.294025 -200.54525 0 336700 -200.54526 -200.54526 -0.063639805 -0.11196547 0.55884056 -0.63779451 -200.54526 0 336800 -200.54526 -200.54526 0.15403317 0.088770427 0.37174658 0.0015825221 -200.54526 0 336900 -200.54526 -200.54526 -0.039231382 0.036965211 -0.085792725 -0.068866632 -200.54526 0 337000 -200.54526 -200.54526 -0.078775395 -0.03568911 -0.089352262 -0.11128481 -200.54526 0 337100 -200.54526 -200.54526 0.0026659692 0.011112413 0.017707669 -0.020822175 -200.54526 0 337200 -200.54526 -200.54526 0.01094397 0.0054962734 0.012435655 0.014899983 -200.54526 0 337300 -200.54526 -200.54526 -0.0028239936 -0.010900134 0.002653941 -0.00022578771 -200.54526 0 337355 -200.54526 -200.54526 -0.0039026512 -0.0021336011 -0.0025567757 -0.0070175768 -200.54526 0 Loop time of 36.6356 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 = -200.544718145 -200.545264574 -200.545264574 Force two-norm initial, final = 0.343056 3.49864e-05 Force max component initial, final = 0.231815 2.84321e-05 Final line search alpha, max atom move = 1 2.84321e-05 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.43 | 33.43 | 33.43 | 0.0 | 91.25 Neigh | 1.2683 | 1.2683 | 1.2683 | 0.0 | 3.46 Comm | 0.73612 | 0.73612 | 0.73612 | 0.0 | 2.01 Output | 0.00046515 | 0.00046515 | 0.00046515 | 0.0 | 0.00 Modify | 0.0020254 | 0.0020254 | 0.0020254 | 0.0 | 0.01 Other | | 1.198 | | | 3.27 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: 74310 ave 74310 max 74310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74310 Ave neighs/atom = 640.603 Neighbor list builds = 112 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 337355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337355 -200.57822 -200.57822 -10.888076 60.410168 -33.450501 -59.623894 -200.57822 0 337400 -200.5788 -200.5788 -0.16456232 -1.2849432 0.72910278 0.062153454 -200.5788 0 337500 -200.57884 -200.57884 -0.031590363 -0.19829408 0.69896736 -0.59544437 -200.57884 0 337600 -200.57884 -200.57884 -0.0041595579 -0.04460814 -0.0067390383 0.038868505 -200.57884 0 337700 -200.57884 -200.57884 0.00068448433 -0.013941494 -0.0032478571 0.019242804 -200.57884 0 337800 -200.57884 -200.57884 0.00067428587 0.00020299236 -0.0096886962 0.011508561 -200.57884 0 337803 -200.57884 -200.57884 -0.00016683519 -0.00080180076 -3.8169916e-06 0.00030511219 -200.57884 0 Loop time of 18.7611 on 1 procs for 448 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.578220938 -200.578835752 -200.578835752 Force two-norm initial, final = 0.3726 9.36973e-06 Force max component initial, final = 0.244702 3.24637e-06 Final line search alpha, max atom move = 1 3.24637e-06 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.927 | 16.927 | 16.927 | 0.0 | 90.22 Neigh | 0.63232 | 0.63232 | 0.63232 | 0.0 | 3.37 Comm | 0.4178 | 0.4178 | 0.4178 | 0.0 | 2.23 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.00 Modify | 0.021449 | 0.021449 | 0.021449 | 0.0 | 0.11 Other | | 0.7627 | | | 4.07 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: 74506 ave 74506 max 74506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74506 Ave neighs/atom = 642.293 Neighbor list builds = 56 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 337803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337803 -200.61013 -200.61013 -10.421428 62.558822 -37.22194 -56.601167 -200.61013 0 337900 -200.61069 -200.61069 -1.7232001 1.1816849 -2.6978887 -3.6533966 -200.61069 0 338000 -200.6107 -200.6107 0.068857422 -0.41538488 0.13694785 0.4850093 -200.6107 0 338100 -200.6107 -200.6107 -0.18212238 -0.26756324 -0.18354076 -0.095263148 -200.6107 0 338200 -200.6107 -200.6107 -0.013545634 0.0094318247 -0.057233716 0.0071649905 -200.6107 0 338300 -200.6107 -200.6107 0.0075693931 0.022408914 0.0055885471 -0.0052892817 -200.6107 0 338400 -200.6107 -200.6107 -0.00028229757 -0.00024818594 -0.00088698326 0.00028827649 -200.6107 0 338500 -200.6107 -200.6107 -1.6861412e-05 3.5455445e-05 -1.198587e-05 -7.405381e-05 -200.6107 0 338598 -200.6107 -200.6107 -3.6402513e-05 4.116301e-05 -7.7710133e-05 -7.2660417e-05 -200.6107 0 Loop time of 33.1232 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 = -200.610130998 -200.610704195 -200.610704195 Force two-norm initial, final = 0.376205 4.84016e-07 Force max component initial, final = 0.253382 3.14797e-07 Final line search alpha, max atom move = 1 3.14797e-07 Iterations, force evaluations = 795 1589 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.129 | 30.129 | 30.129 | 0.0 | 90.96 Neigh | 0.93024 | 0.93024 | 0.93024 | 0.0 | 2.81 Comm | 0.60146 | 0.60146 | 0.60146 | 0.0 | 1.82 Output | 0.00037527 | 0.00037527 | 0.00037527 | 0.0 | 0.00 Modify | 0.0018501 | 0.0018501 | 0.0018501 | 0.0 | 0.01 Other | | 1.461 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74714 ave 74714 max 74714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74714 Ave neighs/atom = 644.086 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 : 338598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338598 -200.63669 -200.63669 -8.3471975 60.952866 -39.445036 -46.549423 -200.63669 0 338600 -200.63678 -200.63678 -4.7735358 -6.2806147 -5.5882174 -2.4517753 -200.63678 0 338700 -200.63711 -200.63711 0.23595877 0.51938311 -1.1936246 1.3821178 -200.63711 0 338800 -200.63711 -200.63711 0.10903014 0.1020942 0.023504644 0.20149158 -200.63711 0 338900 -200.63711 -200.63711 0.18964679 0.26522093 0.2142818 0.089437632 -200.63711 0 339000 -200.63711 -200.63711 -0.010466765 -0.023035833 -0.029682504 0.021318042 -200.63711 0 339077 -200.63711 -200.63711 -0.0022271305 -0.0022235785 0.00039718835 -0.0048550015 -200.63711 0 Loop time of 19.9425 on 1 procs for 479 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.636688649 -200.637110304 -200.637110304 Force two-norm initial, final = 0.351303 2.61035e-05 Force max component initial, final = 0.246854 1.96646e-05 Final line search alpha, max atom move = 1 1.96646e-05 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.217 | 18.217 | 18.217 | 0.0 | 91.35 Neigh | 0.57586 | 0.57586 | 0.57586 | 0.0 | 2.89 Comm | 0.37647 | 0.37647 | 0.37647 | 0.0 | 1.89 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.00 Modify | 0.0011454 | 0.0011454 | 0.0011454 | 0.0 | 0.01 Other | | 0.7722 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74750 ave 74750 max 74750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74750 Ave neighs/atom = 644.397 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 339077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339077 -200.65397 -200.65397 -5.4886539 54.354749 -40.412896 -30.407815 -200.65397 0 339100 -200.65417 -200.65417 0.68929049 0.40280345 -0.032478239 1.6975463 -200.65417 0 339200 -200.65419 -200.65419 0.1557767 0.28208899 0.18008971 0.0051514017 -200.65419 0 339300 -200.65419 -200.65419 0.0028586378 0.048940936 0.0092660667 -0.04963109 -200.65419 0 339400 -200.65419 -200.65419 0.0095544699 0.0095566778 0.007461868 0.011644864 -200.65419 0 339500 -200.65419 -200.65419 0.00076021952 0.0028117081 0.0013470038 -0.0018780533 -200.65419 0 339564 -200.65419 -200.65419 2.3415843e-05 2.5264276e-05 2.9034319e-05 1.5948934e-05 -200.65419 0 Loop time of 20.5213 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 = -200.653974015 -200.654189797 -200.654189797 Force two-norm initial, final = 0.301691 1.80723e-07 Force max component initial, final = 0.220117 1.17604e-07 Final line search alpha, max atom move = 1 1.17604e-07 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.589 | 18.589 | 18.589 | 0.0 | 90.58 Neigh | 0.80281 | 0.80281 | 0.80281 | 0.0 | 3.91 Comm | 0.32241 | 0.32241 | 0.32241 | 0.0 | 1.57 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.00 Modify | 0.0011148 | 0.0011148 | 0.0011148 | 0.0 | 0.01 Other | | 0.806 | | | 3.93 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: 74770 ave 74770 max 74770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74770 Ave neighs/atom = 644.569 Neighbor list builds = 72 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 : 339564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339564 -200.65845 -200.65845 -1.3943719 43.44614 -39.611396 -8.0178591 -200.65845 0 339600 -200.65851 -200.65851 -0.016894943 0.83436416 -0.010014487 -0.87503451 -200.65851 0 339700 -200.65851 -200.65851 0.17622999 -0.022578843 0.066628991 0.48463984 -200.65851 0 339800 -200.65851 -200.65851 0.073057394 -0.035373446 0.11275371 0.14179192 -200.65851 0 339900 -200.65851 -200.65851 0.029295314 0.053636961 0.11924162 -0.084992641 -200.65851 0 340000 -200.65851 -200.65851 0.0020171966 0.0024228443 0.0022697971 0.0013589485 -200.65851 0 340100 -200.65851 -200.65851 -8.9916165e-05 -0.00012834579 -0.00019335252 5.194982e-05 -200.65851 0 340200 -200.65851 -200.65851 5.1247718e-05 0.00013449764 3.1164508e-05 -1.191899e-05 -200.65851 0 340300 -200.65851 -200.65851 -9.9467106e-09 -1.8862625e-07 -7.6706156e-07 9.2584768e-07 -200.65851 0 340400 -200.65851 -200.65851 1.6706781e-09 6.0465094e-09 -1.4504891e-10 -8.8942605e-10 -200.65851 0 340500 -200.65851 -200.65851 1.0706477e-09 7.8631255e-09 -8.9430033e-09 4.2918208e-09 -200.65851 0 340600 -200.65851 -200.65851 -1.8269024e-10 2.221833e-10 -3.4499582e-10 -4.2525819e-10 -200.65851 0 340646 -200.65851 -200.65851 -1.0550712e-10 7.0499237e-10 -8.1034411e-10 -2.1116963e-10 -200.65851 0 Loop time of 43.708 on 1 procs for 1082 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.658446877 -200.65851044 -200.65851044 Force two-norm initial, final = 0.240436 5.16415e-12 Force max component initial, final = 0.175932 3.28222e-12 Final line search alpha, max atom move = 1 3.28222e-12 Iterations, force evaluations = 1082 2164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.113 | 41.113 | 41.113 | 0.0 | 94.06 Neigh | 0.17452 | 0.17452 | 0.17452 | 0.0 | 0.40 Comm | 0.72109 | 0.72109 | 0.72109 | 0.0 | 1.65 Output | 0.0006671 | 0.0006671 | 0.0006671 | 0.0 | 0.00 Modify | 0.0024929 | 0.0024929 | 0.0024929 | 0.0 | 0.01 Other | | 1.696 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74874 ave 74874 max 74874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74874 Ave neighs/atom = 645.466 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 : 340646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340646 -200.6476 -200.6476 3.6781881 29.173889 -37.139834 19.000509 -200.6476 0 340700 -200.64769 -200.64769 0.47695669 0.51264545 0.58277238 0.33545224 -200.64769 0 340800 -200.64769 -200.64769 0.19271649 0.1573562 0.47254423 -0.051750979 -200.64769 0 340900 -200.6477 -200.6477 0.15222881 0.36510635 -0.11070927 0.20228936 -200.6477 0 341000 -200.6477 -200.6477 0.076528162 0.18264625 0.067925671 -0.020987439 -200.6477 0 341100 -200.6477 -200.6477 -0.088383175 -0.096801737 -0.030715638 -0.13763215 -200.6477 0 341200 -200.6477 -200.6477 0.0061840931 0.0031774997 0.006416489 0.0089582906 -200.6477 0 341300 -200.6477 -200.6477 0.00018534096 0.00050434826 0.00050919247 -0.00045751786 -200.6477 0 341400 -200.6477 -200.6477 1.7529992e-05 3.1867842e-05 2.7976047e-06 1.792453e-05 -200.6477 0 341500 -200.6477 -200.6477 6.1729812e-07 -1.3456259e-08 1.3029916e-06 5.6235902e-07 -200.6477 0 341600 -200.6477 -200.6477 8.2479289e-08 5.984759e-08 5.1600327e-08 1.3598995e-07 -200.6477 0 341700 -200.6477 -200.6477 -7.1411535e-09 -5.453589e-09 -9.3116039e-09 -6.6582676e-09 -200.6477 0 341702 -200.6477 -200.6477 3.0773633e-10 2.4769394e-10 4.0374165e-10 2.7177339e-10 -200.6477 0 Loop time of 42.7601 on 1 procs for 1056 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.647603537 -200.647698048 -200.647698048 Force two-norm initial, final = 0.206818 5.47284e-12 Force max component initial, final = 0.150393 1.63532e-12 Final line search alpha, max atom move = 1 1.63532e-12 Iterations, force evaluations = 1056 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.102 | 40.102 | 40.102 | 0.0 | 93.78 Neigh | 0.22687 | 0.22687 | 0.22687 | 0.0 | 0.53 Comm | 0.86615 | 0.86615 | 0.86615 | 0.0 | 2.03 Output | 0.00064325 | 0.00064325 | 0.00064325 | 0.0 | 0.00 Modify | 0.0024767 | 0.0024767 | 0.0024767 | 0.0 | 0.01 Other | | 1.562 | | | 3.65 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: 74910 ave 74910 max 74910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74910 Ave neighs/atom = 645.776 Neighbor list builds = 22 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 341702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341702 -200.62054 -200.62054 8.8649943 12.116285 -33.35328 47.831978 -200.62054 0 341800 -200.62091 -200.62091 -0.65635785 1.9026184 -3.163889 -0.70780301 -200.62091 0 341900 -200.62092 -200.62092 0.17535372 0.4008779 -0.29641808 0.42160133 -200.62092 0 342000 -200.62092 -200.62092 -0.27980321 -0.071783229 -0.73036819 -0.037258206 -200.62092 0 342100 -200.62092 -200.62092 -0.10049942 -0.16417619 -0.036280392 -0.10104169 -200.62092 0 342200 -200.62092 -200.62092 0.005581428 0.0090208127 0.003226565 0.0044969061 -200.62092 0 342300 -200.62092 -200.62092 0.0015982829 -0.0010928816 0.0059038807 -1.6150391e-05 -200.62092 0 342400 -200.62092 -200.62092 -5.3383654e-06 0.00011265294 -3.063375e-05 -9.8034287e-05 -200.62092 0 342435 -200.62092 -200.62092 -0.00065479351 -0.00027050484 -0.00094743905 -0.00074643665 -200.62092 0 Loop time of 29.9475 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 = -200.620538414 -200.62092407 -200.62092407 Force two-norm initial, final = 0.244374 5.01103e-06 Force max component initial, final = 0.193696 3.83763e-06 Final line search alpha, max atom move = 1 3.83763e-06 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.844 | 27.844 | 27.844 | 0.0 | 92.98 Neigh | 0.44583 | 0.44583 | 0.44583 | 0.0 | 1.49 Comm | 0.43351 | 0.43351 | 0.43351 | 0.0 | 1.45 Output | 0.00038409 | 0.00038409 | 0.00038409 | 0.0 | 0.00 Modify | 0.022023 | 0.022023 | 0.022023 | 0.0 | 0.07 Other | | 1.201 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74926 ave 74926 max 74926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74926 Ave neighs/atom = 645.914 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 : 342435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342435 -200.57821 -200.57821 14.060464 -5.4534342 -28.534271 76.169096 -200.57821 0 342500 -200.57911 -200.57911 -0.24961967 3.1484437 -1.2440283 -2.6532744 -200.57911 0 342600 -200.57912 -200.57912 -0.8014473 -1.0746789 -0.67633139 -0.65333158 -200.57912 0 342700 -200.57912 -200.57912 0.15626835 0.6427383 0.16062718 -0.33456043 -200.57912 0 342800 -200.57913 -200.57913 -0.64747579 -1.6021483 -0.060660381 -0.27961869 -200.57913 0 342900 -200.57913 -200.57913 0.028787671 -0.035149251 0.012677647 0.10883462 -200.57913 0 343000 -200.57913 -200.57913 -0.0038835431 -0.0038723415 -0.0055675773 -0.0022107104 -200.57913 0 343100 -200.57913 -200.57913 -4.9409819e-05 -6.5246613e-05 -2.0349333e-05 -6.2633512e-05 -200.57913 0 343200 -200.57913 -200.57913 -1.802018e-07 -5.0513674e-07 -5.5190823e-07 5.1643956e-07 -200.57913 0 343300 -200.57913 -200.57913 5.8992163e-10 4.4954209e-09 -2.1845512e-09 -5.4110475e-10 -200.57913 0 343400 -200.57913 -200.57913 -6.5826851e-10 -7.4576672e-10 -1.090988e-09 -1.3805085e-10 -200.57913 0 343448 -200.57913 -200.57913 2.131325e-10 -8.7741635e-11 -1.1188289e-09 1.8459681e-09 -200.57913 0 Loop time of 41.5232 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 = -200.578214182 -200.579125503 -200.579125503 Force two-norm initial, final = 0.335865 8.94513e-12 Force max component initial, final = 0.308471 7.47456e-12 Final line search alpha, max atom move = 1 7.47456e-12 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.771 | 38.771 | 38.771 | 0.0 | 93.37 Neigh | 0.61356 | 0.61356 | 0.61356 | 0.0 | 1.48 Comm | 0.62964 | 0.62964 | 0.62964 | 0.0 | 1.52 Output | 0.020951 | 0.020951 | 0.020951 | 0.0 | 0.05 Modify | 0.0023994 | 0.0023994 | 0.0023994 | 0.0 | 0.01 Other | | 1.486 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74914 ave 74914 max 74914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74914 Ave neighs/atom = 645.81 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 : 343448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343448 -200.52327 -200.52327 18.378562 -22.337797 -23.346097 100.81958 -200.52327 0 343500 -200.52473 -200.52473 -2.8221556 -1.8226433 -2.0828916 -4.5609317 -200.52473 0 343600 -200.5248 -200.5248 0.10580608 0.32049513 0.10034814 -0.10342502 -200.5248 0 343700 -200.5248 -200.5248 0.032700267 0.047528791 0.10258148 -0.052009468 -200.5248 0 343800 -200.5248 -200.5248 0.010408886 0.020219319 -0.031958603 0.042965941 -200.5248 0 343900 -200.5248 -200.5248 0.0015438998 -0.0069338365 0.013495433 -0.0019298972 -200.5248 0 344000 -200.5248 -200.5248 3.2754703e-06 -5.5584216e-05 -0.00020440979 0.00026982042 -200.5248 0 344053 -200.5248 -200.5248 -2.2155823e-05 -9.0804246e-06 -2.7173383e-05 -3.021366e-05 -200.5248 0 Loop time of 25.7464 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 = -200.52326516 -200.52480327 -200.52480327 Force two-norm initial, final = 0.436373 4.88968e-07 Force max component initial, final = 0.408352 1.22349e-07 Final line search alpha, max atom move = 1 1.22349e-07 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23 | 23 | 23 | 0.0 | 89.33 Neigh | 1.1902 | 1.1902 | 1.1902 | 0.0 | 4.62 Comm | 0.6701 | 0.6701 | 0.6701 | 0.0 | 2.60 Output | 0.00031805 | 0.00031805 | 0.00031805 | 0.0 | 0.00 Modify | 0.0013628 | 0.0013628 | 0.0013628 | 0.0 | 0.01 Other | | 0.884 | | | 3.43 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: 74934 ave 74934 max 74934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74934 Ave neighs/atom = 645.983 Neighbor list builds = 109 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 : 344053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344053 -200.45941 -200.45941 21.512417 -36.55912 -18.425131 119.5215 -200.45941 0 344100 -200.46141 -200.46141 -1.9203887 -0.83403549 -2.0693396 -2.857791 -200.46141 0 344200 -200.4615 -200.4615 -0.80156893 -1.920553 0.1262781 -0.61043189 -200.4615 0 344300 -200.4615 -200.4615 -0.36739201 0.067725569 -0.84672035 -0.32318125 -200.4615 0 344400 -200.46151 -200.46151 0.048844834 -0.16979267 -0.15771715 0.47404432 -200.46151 0 344500 -200.46151 -200.46151 -0.21197058 -0.092334536 -0.28196318 -0.26161401 -200.46151 0 344600 -200.46151 -200.46151 -0.018438948 -0.086779867 -0.015516548 0.046979569 -200.46151 0 344700 -200.46151 -200.46151 -0.018466074 -0.009652937 -0.049986228 0.0042409429 -200.46151 0 344800 -200.46151 -200.46151 -0.01996505 -0.016827856 -0.014848234 -0.028219059 -200.46151 0 344900 -200.46151 -200.46151 -0.00018966807 -0.00032591949 -0.00018629751 -5.6787198e-05 -200.46151 0 344965 -200.46151 -200.46151 -6.7054106e-05 -0.00042421598 5.7019583e-05 0.00016603408 -200.46151 0 Loop time of 37.8961 on 1 procs for 912 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 = -200.459414656 -200.461507576 -200.461507576 Force two-norm initial, final = 0.520548 1.86338e-06 Force max component initial, final = 0.484181 1.71924e-06 Final line search alpha, max atom move = 1 1.71924e-06 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.494 | 34.494 | 34.494 | 0.0 | 91.02 Neigh | 1.0302 | 1.0302 | 1.0302 | 0.0 | 2.72 Comm | 0.76262 | 0.76262 | 0.76262 | 0.0 | 2.01 Output | 0.020957 | 0.020957 | 0.020957 | 0.0 | 0.06 Modify | 0.0021021 | 0.0021021 | 0.0021021 | 0.0 | 0.01 Other | | 1.586 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74922 ave 74922 max 74922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74922 Ave neighs/atom = 645.879 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 : 344965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344965 -200.39079 -200.39079 23.52084 -46.676139 -13.783822 131.02248 -200.39079 0 345000 -200.39307 -200.39307 0.59008728 1.7306936 5.7677307 -5.7281625 -200.39307 0 345100 -200.39321 -200.39321 -0.24712688 0.52717934 1.995797 -3.264357 -200.39321 0 345200 -200.39322 -200.39322 0.198493 0.017626627 1.2152009 -0.63734856 -200.39322 0 345300 -200.39323 -200.39323 -0.074938325 -0.015243531 -0.080174113 -0.12939733 -200.39323 0 345400 -200.39323 -200.39323 -0.0018723639 0.0014464207 -0.0069612947 -0.00010221764 -200.39323 0 345500 -200.39323 -200.39323 0.00022555141 0.00053174016 0.00055599473 -0.00041108068 -200.39323 0 345600 -200.39323 -200.39323 -7.3815417e-06 1.269167e-05 -3.5370243e-05 5.3394769e-07 -200.39323 0 345700 -200.39323 -200.39323 1.1476552e-09 6.7989031e-09 -1.3504719e-08 1.0148781e-08 -200.39323 0 345724 -200.39323 -200.39323 5.4206769e-09 1.3830554e-08 1.9181528e-09 5.1332399e-10 -200.39323 0 Loop time of 32.0617 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 = -200.39078884 -200.393225497 -200.393225497 Force two-norm initial, final = 0.575664 1.57313e-10 Force max component initial, final = 0.530879 5.60667e-11 Final line search alpha, max atom move = 1 5.60667e-11 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.957 | 28.957 | 28.957 | 0.0 | 90.32 Neigh | 1.448 | 1.448 | 1.448 | 0.0 | 4.52 Comm | 0.46017 | 0.46017 | 0.46017 | 0.0 | 1.44 Output | 0.00044799 | 0.00044799 | 0.00044799 | 0.0 | 0.00 Modify | 0.0017169 | 0.0017169 | 0.0017169 | 0.0 | 0.01 Other | | 1.195 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74846 ave 74846 max 74846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74846 Ave neighs/atom = 645.224 Neighbor list builds = 119 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 : 345724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345724 -200.32132 -200.32132 24.155875 -52.868831 -9.9116425 135.2481 -200.32132 0 345800 -200.3237 -200.3237 -0.70018496 -0.51617613 3.5712285 -5.1556073 -200.3237 0 345900 -200.32383 -200.32383 -0.081416016 0.03218098 -1.6658329 1.3894038 -200.32383 0 346000 -200.32384 -200.32384 0.0084305702 -0.17732347 0.037827955 0.16478722 -200.32384 0 346100 -200.32384 -200.32384 -0.34028078 -0.064064064 -0.88673497 -0.070043305 -200.32384 0 346200 -200.32384 -200.32384 -0.11530425 0.032093579 -0.03529739 -0.34270894 -200.32384 0 346300 -200.32384 -200.32384 0.0016890517 0.00054947246 -0.0050736346 0.009591317 -200.32384 0 346400 -200.32384 -200.32384 0.0012070051 0.0019721905 -0.00017536546 0.0018241902 -200.32384 0 346462 -200.32384 -200.32384 0.0016551867 0.0023565994 0.0025217733 8.7187351e-05 -200.32384 0 Loop time of 31.6126 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 = -200.32132077 -200.323841442 -200.323841442 Force two-norm initial, final = 0.599252 1.44102e-05 Force max component initial, final = 0.548124 1.02219e-05 Final line search alpha, max atom move = 1 1.02219e-05 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.081 | 28.081 | 28.081 | 0.0 | 88.83 Neigh | 1.5696 | 1.5696 | 1.5696 | 0.0 | 4.97 Comm | 0.62853 | 0.62853 | 0.62853 | 0.0 | 1.99 Output | 0.020814 | 0.020814 | 0.020814 | 0.0 | 0.07 Modify | 0.018039 | 0.018039 | 0.018039 | 0.0 | 0.06 Other | | 1.295 | | | 4.10 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: 74946 ave 74946 max 74946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74946 Ave neighs/atom = 646.086 Neighbor list builds = 148 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 : 346462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346462 -200.25446 -200.25446 23.583293 -54.794804 -6.8166271 132.36131 -200.25446 0 346500 -200.25663 -200.25663 -2.1184637 -5.457506 1.1010071 -1.9988922 -200.25663 0 346600 -200.2568 -200.2568 -1.3939328 -1.3621855 -0.96473952 -1.8548735 -200.2568 0 346700 -200.2568 -200.2568 -1.1143596 -1.3259232 -1.0312777 -0.98587794 -200.2568 0 346800 -200.2568 -200.2568 0.4871409 0.5873783 0.57410855 0.29993584 -200.2568 0 346900 -200.2568 -200.2568 0.021373834 -0.21028755 0.079751982 0.19465707 -200.2568 0 347000 -200.2568 -200.2568 0.12201188 0.10446877 0.098649574 0.16291728 -200.2568 0 347100 -200.2568 -200.2568 -0.0014962731 -0.0019719497 -0.0014117317 -0.001105138 -200.2568 0 347192 -200.2568 -200.2568 -0.00010955536 0.00071977257 -0.00091319488 -0.00013524378 -200.2568 0 Loop time of 31.1742 on 1 procs for 730 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.254458727 -200.256804487 -200.256804487 Force two-norm initial, final = 0.59031 4.86855e-06 Force max component initial, final = 0.536554 3.70244e-06 Final line search alpha, max atom move = 1 3.70244e-06 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.901 | 27.901 | 27.901 | 0.0 | 89.50 Neigh | 1.6082 | 1.6082 | 1.6082 | 0.0 | 5.16 Comm | 0.55386 | 0.55386 | 0.55386 | 0.0 | 1.78 Output | 0.016656 | 0.016656 | 0.016656 | 0.0 | 0.05 Modify | 0.0016963 | 0.0016963 | 0.0016963 | 0.0 | 0.01 Other | | 1.093 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74866 ave 74866 max 74866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74866 Ave neighs/atom = 645.397 Neighbor list builds = 142 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 : 347192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347192 -200.19299 -200.19299 21.984247 -53.309155 -4.4060965 123.66799 -200.19299 0 347200 -200.19436 -200.19436 30.478145 -2.7324815 61.441807 32.725109 -200.19436 0 347300 -200.19497 -200.19497 13.914884 13.204755 13.223243 15.316654 -200.19497 0 347400 -200.19498 -200.19498 0.17166102 0.61508211 -0.054587852 -0.045511189 -200.19498 0 347500 -200.19498 -200.19498 -0.15175482 -0.17543286 -0.31115194 0.031320339 -200.19498 0 347600 -200.19498 -200.19498 -0.0097621989 0.025566473 -0.020432214 -0.034420855 -200.19498 0 347700 -200.19498 -200.19498 0.0056841647 0.00042345525 -0.00087699323 0.017506032 -200.19498 0 347800 -200.19498 -200.19498 -0.0023188616 -0.0026426901 -0.0026765019 -0.001637393 -200.19498 0 347896 -200.19498 -200.19498 -0.0008051212 0.0099182453 -0.0067567108 -0.0055768981 -200.19498 0 Loop time of 29.3921 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 = -200.192987536 -200.194984493 -200.194984493 Force two-norm initial, final = 0.554455 5.38171e-05 Force max component initial, final = 0.501434 4.02348e-05 Final line search alpha, max atom move = 1 4.02348e-05 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.823 | 26.823 | 26.823 | 0.0 | 91.26 Neigh | 1.0728 | 1.0728 | 1.0728 | 0.0 | 3.65 Comm | 0.45022 | 0.45022 | 0.45022 | 0.0 | 1.53 Output | 0.00037098 | 0.00037098 | 0.00037098 | 0.0 | 0.00 Modify | 0.0016584 | 0.0016584 | 0.0016584 | 0.0 | 0.01 Other | | 1.044 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74846 ave 74846 max 74846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74846 Ave neighs/atom = 645.224 Neighbor list builds = 92 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 : 347896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347896 -200.13911 -200.13911 19.109791 -48.889097 -2.7353012 108.95377 -200.13911 0 347900 -200.14003 -200.14003 33.54756 83.602295 -25.599352 42.639738 -200.14003 0 348000 -200.14064 -200.14064 -0.52821419 -1.530612 1.0907701 -1.1448007 -200.14064 0 348100 -200.14064 -200.14064 -0.19040885 -0.24161619 -0.23999179 -0.089618557 -200.14064 0 348200 -200.14065 -200.14065 0.08970324 0.12493597 0.0098880176 0.13428573 -200.14065 0 348300 -200.14065 -200.14065 -0.027322313 -0.034796022 -0.003494105 -0.043676811 -200.14065 0 348400 -200.14065 -200.14065 -0.022752045 -0.021268905 -0.058933087 0.011945855 -200.14065 0 348500 -200.14065 -200.14065 0.00016197005 0.00043822822 0.00022830569 -0.00018062377 -200.14065 0 348600 -200.14065 -200.14065 1.8253425e-06 -1.0720416e-05 5.8560049e-05 -4.2363606e-05 -200.14065 0 348700 -200.14065 -200.14065 0.00014296467 0.00010873196 0.00045126397 -0.00013110193 -200.14065 0 348800 -200.14065 -200.14065 -1.3405233e-05 -1.8256756e-05 1.2385428e-05 -3.4344372e-05 -200.14065 0 348826 -200.14065 -200.14065 -1.0139548e-05 -4.6983921e-06 -6.1892628e-06 -1.9530989e-05 -200.14065 0 Loop time of 38.1019 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 = -200.139110351 -200.140645525 -200.140645525 Force two-norm initial, final = 0.491528 8.73842e-08 Force max component initial, final = 0.441873 7.91984e-08 Final line search alpha, max atom move = 1 7.91984e-08 Iterations, force evaluations = 930 1859 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.037 | 35.037 | 35.037 | 0.0 | 91.96 Neigh | 0.76614 | 0.76614 | 0.76614 | 0.0 | 2.01 Comm | 0.73252 | 0.73252 | 0.73252 | 0.0 | 1.92 Output | 0.00055265 | 0.00055265 | 0.00055265 | 0.0 | 0.00 Modify | 0.0021462 | 0.0021462 | 0.0021462 | 0.0 | 0.01 Other | | 1.564 | | | 4.10 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: 74794 ave 74794 max 74794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74794 Ave neighs/atom = 644.776 Neighbor list builds = 62 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 348826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348826 -200.09443 -200.09443 16.250944 -41.253247 -1.5849092 91.590989 -200.09443 0 348900 -200.09547 -200.09547 1.6223479 3.9180253 3.9010235 -2.952005 -200.09547 0 349000 -200.09549 -200.09549 -0.030115488 0.016337575 -0.12525681 0.018572773 -200.09549 0 349100 -200.09549 -200.09549 -0.062663598 0.18046406 -0.18465336 -0.1838015 -200.09549 0 349200 -200.09549 -200.09549 0.01547492 0.026953654 0.004186174 0.015284931 -200.09549 0 349300 -200.09549 -200.09549 -0.041103332 0.025932634 -0.12342679 -0.025815842 -200.09549 0 349400 -200.09549 -200.09549 0.039063494 -0.14862971 0.052219676 0.21360052 -200.09549 0 349500 -200.09549 -200.09549 -0.00071751727 -0.0038191237 -0.0094323199 0.011098892 -200.09549 0 349600 -200.09549 -200.09549 0.0021002137 -0.0082432867 0.00016756261 0.014376365 -200.09549 0 349700 -200.09549 -200.09549 -0.0060395948 -0.0027748495 -0.0028249232 -0.012519012 -200.09549 0 349800 -200.09549 -200.09549 -0.0079327519 -0.0070713043 -0.004958999 -0.011767952 -200.09549 0 349900 -200.09549 -200.09549 0.00064826161 0.00012614107 0.00052228581 0.0012963579 -200.09549 0 350000 -200.09549 -200.09549 0.00068657979 0.00048145026 0.0029963534 -0.0014180643 -200.09549 0 350095 -200.09549 -200.09549 4.1881266e-06 5.4590676e-06 -7.7337106e-06 1.4839023e-05 -200.09549 0 Loop time of 52.0946 on 1 procs for 1269 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.094431538 -200.095492995 -200.095492995 Force two-norm initial, final = 0.413346 4.72681e-07 Force max component initial, final = 0.371533 1.12005e-07 Final line search alpha, max atom move = 0.5 5.60023e-08 Iterations, force evaluations = 1269 2538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.246 | 48.246 | 48.246 | 0.0 | 92.61 Neigh | 1.0918 | 1.0918 | 1.0918 | 0.0 | 2.10 Comm | 0.86615 | 0.86615 | 0.86615 | 0.0 | 1.66 Output | 0.021 | 0.021 | 0.021 | 0.0 | 0.04 Modify | 0.023361 | 0.023361 | 0.023361 | 0.0 | 0.04 Other | | 1.847 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74738 ave 74738 max 74738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74738 Ave neighs/atom = 644.293 Neighbor list builds = 92 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 350095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350095 -200.06013 -200.06013 12.090259 -32.815296 -0.92748597 70.013558 -200.06013 0 350100 -200.06054 -200.06054 -16.109452 1.3322906 -26.705179 -22.955469 -200.06054 0 350200 -200.06075 -200.06075 -0.22808602 0.82883151 -0.26209861 -1.250991 -200.06075 0 350300 -200.06076 -200.06076 -0.12832196 -0.095679681 -0.14595153 -0.14333466 -200.06076 0 350400 -200.06076 -200.06076 -0.05012198 -0.094134717 -0.11895392 0.062722697 -200.06076 0 350500 -200.06076 -200.06076 0.0064208718 -0.021191993 0.077195269 -0.03674066 -200.06076 0 350600 -200.06076 -200.06076 -0.0099730819 -0.0060696397 -0.0092122916 -0.014637314 -200.06076 0 350700 -200.06076 -200.06076 0.0072822947 0.0044198281 -0.013916304 0.03134336 -200.06076 0 350800 -200.06076 -200.06076 0.0049097005 0.0055065215 0.012522582 -0.0033000025 -200.06076 0 350900 -200.06076 -200.06076 -0.0032009663 -0.0079703792 0.0061455765 -0.0077780961 -200.06076 0 350920 -200.06076 -200.06076 -0.0009411817 -0.00096141719 -0.00097442785 -0.00088770005 -200.06076 0 Loop time of 33.9691 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 = -200.060129931 -200.060755245 -200.060755245 Force two-norm initial, final = 0.318182 7.50867e-06 Force max component initial, final = 0.284054 3.95368e-06 Final line search alpha, max atom move = 1 3.95368e-06 Iterations, force evaluations = 825 1649 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.369 | 31.369 | 31.369 | 0.0 | 92.35 Neigh | 0.76234 | 0.76234 | 0.76234 | 0.0 | 2.24 Comm | 0.50065 | 0.50065 | 0.50065 | 0.0 | 1.47 Output | 0.00054622 | 0.00054622 | 0.00054622 | 0.0 | 0.00 Modify | 0.0019007 | 0.0019007 | 0.0019007 | 0.0 | 0.01 Other | | 1.334 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74722 ave 74722 max 74722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74722 Ave neighs/atom = 644.155 Neighbor list builds = 64 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 350920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350920 -200.03699 -200.03699 8.446836 -22.097861 -0.1787371 47.617107 -200.03699 0 351000 -200.03728 -200.03728 0.75425728 2.7662398 -0.93938134 0.4359134 -200.03728 0 351100 -200.03728 -200.03728 0.061070522 0.04872561 0.14599716 -0.011511202 -200.03728 0 351200 -200.03728 -200.03728 -0.16376227 -0.16533195 -0.16139218 -0.16456268 -200.03728 0 351300 -200.03728 -200.03728 -0.064947927 -0.093626489 -0.055577167 -0.045640127 -200.03728 0 351400 -200.03728 -200.03728 0.091422909 0.07896222 0.096692769 0.098613736 -200.03728 0 351500 -200.03728 -200.03728 0.013210944 0.0090720942 0.049177133 -0.018616397 -200.03728 0 351600 -200.03728 -200.03728 0.015566136 -0.019725196 0.017542407 0.048881197 -200.03728 0 351700 -200.03728 -200.03728 -0.0062480796 -0.030866802 -0.003360795 0.015483358 -200.03728 0 351800 -200.03728 -200.03728 0.010962767 0.013102813 0.017797938 0.00198755 -200.03728 0 351900 -200.03728 -200.03728 0.0018023027 0.0017994963 0.0008457926 0.0027616192 -200.03728 0 352000 -200.03728 -200.03728 0.00068915359 0.0011768637 0.0010076744 -0.00011707736 -200.03728 0 352100 -200.03728 -200.03728 0.00030564561 0.00020740189 -0.00061990811 0.001329443 -200.03728 0 352200 -200.03728 -200.03728 -0.00060026573 -0.0017028357 -0.00046417032 0.00036620879 -200.03728 0 352300 -200.03728 -200.03728 -0.00015090147 -0.0001988576 -9.4028146e-05 -0.00015981868 -200.03728 0 352361 -200.03728 -200.03728 -5.4918998e-08 1.5807749e-06 -1.732417e-06 -1.3114985e-08 -200.03728 0 Loop time of 58.3137 on 1 procs for 1441 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.036994465 -200.037283809 -200.037283809 Force two-norm initial, final = 0.216019 1.03831e-07 Force max component initial, final = 0.193214 2.32415e-08 Final line search alpha, max atom move = 0.5 1.16208e-08 Iterations, force evaluations = 1441 2882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.334 | 54.334 | 54.334 | 0.0 | 93.17 Neigh | 0.4363 | 0.4363 | 0.4363 | 0.0 | 0.75 Comm | 0.92216 | 0.92216 | 0.92216 | 0.0 | 1.58 Output | 0.00074267 | 0.00074267 | 0.00074267 | 0.0 | 0.00 Modify | 0.0033119 | 0.0033119 | 0.0033119 | 0.0 | 0.01 Other | | 2.617 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74686 ave 74686 max 74686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74686 Ave neighs/atom = 643.845 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 : 352361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352361 -200.02551 -200.02551 3.8627204 -11.317698 -0.29895808 23.204817 -200.02551 0 352400 -200.02558 -200.02558 -0.26922569 -0.018691719 -0.62665594 -0.16232942 -200.02558 0 352500 -200.02559 -200.02559 -0.64780615 -0.82318774 -0.55143029 -0.56880041 -200.02559 0 352600 -200.02559 -200.02559 0.05834719 0.22154508 -0.091950313 0.045446803 -200.02559 0 352700 -200.02559 -200.02559 -0.05501047 0.086012914 -0.23424267 -0.016801657 -200.02559 0 352800 -200.02559 -200.02559 0.018704981 -0.050257513 -0.040585918 0.14695838 -200.02559 0 352900 -200.02559 -200.02559 -0.057782079 -0.047937184 -0.050561346 -0.074847707 -200.02559 0 353000 -200.02559 -200.02559 -0.0067827011 -0.034472626 -0.032373014 0.046497537 -200.02559 0 353100 -200.02559 -200.02559 -0.001968393 -0.02751628 0.038108814 -0.016497713 -200.02559 0 353200 -200.02559 -200.02559 -0.0037007306 -0.0076618628 -0.00289851 -0.00054181889 -200.02559 0 353300 -200.02559 -200.02559 0.0036849534 0.0004896025 0.0016694847 0.008895773 -200.02559 0 353400 -200.02559 -200.02559 0.0039301333 0.0072240553 0.0047973937 -0.00023104904 -200.02559 0 353500 -200.02559 -200.02559 -0.00014963665 0.00093137767 -8.7880081e-05 -0.0012924076 -200.02559 0 353568 -200.02559 -200.02559 2.6149141e-05 9.8824132e-05 -7.7223347e-06 -1.2654375e-05 -200.02559 0 Loop time of 48.8089 on 1 procs for 1207 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 = -200.02551377 -200.025588767 -200.025588767 Force two-norm initial, final = 0.106367 4.07753e-07 Force max component initial, final = 0.0941654 4.01066e-07 Final line search alpha, max atom move = 1 4.01066e-07 Iterations, force evaluations = 1207 2414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.747 | 45.747 | 45.747 | 0.0 | 93.73 Neigh | 0.31996 | 0.31996 | 0.31996 | 0.0 | 0.66 Comm | 0.87571 | 0.87571 | 0.87571 | 0.0 | 1.79 Output | 0.00065708 | 0.00065708 | 0.00065708 | 0.0 | 0.00 Modify | 0.0027838 | 0.0027838 | 0.0027838 | 0.0 | 0.01 Other | | 1.863 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74670 ave 74670 max 74670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74670 Ave neighs/atom = 643.707 Neighbor list builds = 26 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 353568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353568 -200.02592 -200.02592 -0.1974371 0.22662271 0.082917642 -0.90185165 -200.02592 0 353600 -200.02593 -200.02593 0.67250882 0.67244435 1.0660593 0.27902276 -200.02593 0 353700 -200.02593 -200.02593 -0.014969081 -0.023135337 -0.03219832 0.010426414 -200.02593 0 353800 -200.02593 -200.02593 0.024697965 0.052041297 0.032507998 -0.010455401 -200.02593 0 353900 -200.02593 -200.02593 0.042314607 0.011692257 0.046590617 0.068660946 -200.02593 0 354000 -200.02593 -200.02593 0.011354078 0.011635789 -0.0044805315 0.026906976 -200.02593 0 354100 -200.02593 -200.02593 -0.010155696 -0.0030100767 -0.008663773 -0.018793238 -200.02593 0 354149 -200.02593 -200.02593 -0.014526506 -0.019286204 -0.0098747483 -0.014418565 -200.02593 0 Loop time of 23.3368 on 1 procs for 581 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 = -200.025920768 -200.025926862 -200.025926862 Force two-norm initial, final = 0.00638564 0.000110372 Force max component initial, final = 0.00365988 7.82668e-05 Final line search alpha, max atom move = 1 7.82668e-05 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.021 | 22.021 | 22.021 | 0.0 | 94.36 Neigh | 0.024245 | 0.024245 | 0.024245 | 0.0 | 0.10 Comm | 0.37214 | 0.37214 | 0.37214 | 0.0 | 1.59 Output | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.00 Modify | 0.0013661 | 0.0013661 | 0.0013661 | 0.0 | 0.01 Other | | 0.9179 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74622 ave 74622 max 74622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74622 Ave neighs/atom = 643.293 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 : 354149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354149 -200.03821 -200.03821 -4.2862298 11.468472 0.35312015 -24.680281 -200.03821 0 354200 -200.03829 -200.03829 0.16580065 -0.89549045 0.094836751 1.2980556 -200.03829 0 354300 -200.03829 -200.03829 0.18538717 0.087805733 0.048895395 0.41946039 -200.03829 0 354400 -200.03829 -200.03829 0.017223574 0.11955885 -0.13815077 0.070262636 -200.03829 0 354500 -200.03829 -200.03829 0.029580089 0.038629327 0.014227089 0.035883851 -200.03829 0 354600 -200.03829 -200.03829 -0.051828823 -0.014804665 -0.092047475 -0.04863433 -200.03829 0 354700 -200.03829 -200.03829 0.022088558 0.037441236 0.00066891162 0.028155527 -200.03829 0 354800 -200.03829 -200.03829 -0.0036628854 -0.014137583 -0.0067408007 0.0098897279 -200.03829 0 354900 -200.03829 -200.03829 -0.0027911457 -0.0020703176 0.0054279227 -0.011731042 -200.03829 0 355000 -200.03829 -200.03829 0.0012248462 0.0019113097 0.0018393216 -7.6092587e-05 -200.03829 0 355100 -200.03829 -200.03829 0.0080345351 0.0097993253 0.0047750106 0.0095292694 -200.03829 0 355143 -200.03829 -200.03829 -0.00063804851 -0.0002834824 -0.007300567 0.0056699038 -200.03829 0 Loop time of 40.3332 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 = -200.038208739 -200.038291715 -200.038291715 Force two-norm initial, final = 0.112086 3.78811e-05 Force max component initial, final = 0.100157 2.96261e-05 Final line search alpha, max atom move = 1 2.96261e-05 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.917 | 37.917 | 37.917 | 0.0 | 94.01 Neigh | 0.28796 | 0.28796 | 0.28796 | 0.0 | 0.71 Comm | 0.59165 | 0.59165 | 0.59165 | 0.0 | 1.47 Output | 0.00055385 | 0.00055385 | 0.00055385 | 0.0 | 0.00 Modify | 0.022786 | 0.022786 | 0.022786 | 0.0 | 0.06 Other | | 1.513 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74654 ave 74654 max 74654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74654 Ave neighs/atom = 643.569 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 : 355143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355143 -200.06212 -200.06212 -8.3731158 22.472025 0.45282115 -48.044193 -200.06212 0 355200 -200.0624 -200.0624 -0.28400057 -0.57819739 -0.47208779 0.19828346 -200.0624 0 355300 -200.06242 -200.06242 -0.15726787 0.0020777791 0.085121818 -0.5590032 -200.06242 0 355400 -200.06242 -200.06242 0.00069893695 -0.03017711 -0.040045458 0.072319378 -200.06242 0 355500 -200.06242 -200.06242 0.072543079 0.144517 0.027237322 0.04587492 -200.06242 0 355600 -200.06242 -200.06242 0.033028901 0.03138616 0.05958485 0.0081156923 -200.06242 0 355700 -200.06242 -200.06242 -0.0029636025 -0.00049458133 -0.00094721673 -0.0074490093 -200.06242 0 355800 -200.06242 -200.06242 -0.0092753225 -0.0047248497 -0.0074499032 -0.015651215 -200.06242 0 355900 -200.06242 -200.06242 0.0016566138 0.0015496551 -0.0031716647 0.0065918511 -200.06242 0 356000 -200.06242 -200.06242 -0.0012287156 -0.0054373478 0.0058202261 -0.004069025 -200.06242 0 356100 -200.06242 -200.06242 0.0016876599 0.0033121129 0.0050310035 -0.0032801367 -200.06242 0 356200 -200.06242 -200.06242 0.0024424179 0.0045738667 0.0026621166 9.1270435e-05 -200.06242 0 356262 -200.06242 -200.06242 0.00058490293 0.00040326477 0.00087363641 0.00047780762 -200.06242 0 Loop time of 45.3971 on 1 procs for 1119 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.062121809 -200.062422044 -200.062422044 Force two-norm initial, final = 0.218237 5.1078e-06 Force max component initial, final = 0.194963 3.54504e-06 Final line search alpha, max atom move = 1 3.54504e-06 Iterations, force evaluations = 1119 2238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.411 | 42.411 | 42.411 | 0.0 | 93.42 Neigh | 0.48605 | 0.48605 | 0.48605 | 0.0 | 1.07 Comm | 0.63909 | 0.63909 | 0.63909 | 0.0 | 1.41 Output | 0.00058436 | 0.00058436 | 0.00058436 | 0.0 | 0.00 Modify | 0.023113 | 0.023113 | 0.023113 | 0.0 | 0.05 Other | | 1.837 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74682 ave 74682 max 74682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74682 Ave neighs/atom = 643.81 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 : 356262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356262 -200.09716 -200.09716 -12.258768 31.645901 0.87105497 -69.293262 -200.09716 0 356300 -200.09772 -200.09772 1.1968469 2.6000379 -0.78356074 1.7740635 -200.09772 0 356400 -200.09777 -200.09777 -0.32540195 0.2070379 -0.1697403 -1.0135034 -200.09777 0 356500 -200.09779 -200.09779 0.2182592 0.26946203 0.44771135 -0.062395772 -200.09779 0 356600 -200.09779 -200.09779 0.016298924 0.032492631 0.02325534 -0.0068511999 -200.09779 0 356700 -200.09779 -200.09779 0.040967441 0.03429716 0.091515057 -0.0029098945 -200.09779 0 356800 -200.09779 -200.09779 -0.09323084 -0.015562703 -0.17652057 -0.087609245 -200.09779 0 356900 -200.09779 -200.09779 0.020996109 0.039342313 -0.0006239038 0.024269919 -200.09779 0 357000 -200.09779 -200.09779 -0.0003021534 0.068234621 -0.0058106499 -0.063330431 -200.09779 0 357100 -200.09779 -200.09779 -0.011296278 -0.014526511 -0.029867147 0.010504824 -200.09779 0 357200 -200.09779 -200.09779 -0.0074580543 -0.0057336338 -0.0078069353 -0.0088335938 -200.09779 0 357285 -200.09779 -200.09779 0.0055498608 0.0018333991 0.0030683793 0.011747804 -200.09779 0 Loop time of 42.7684 on 1 procs for 1023 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.097156556 -200.097790032 -200.097790032 Force two-norm initial, final = 0.313488 5.03457e-05 Force max component initial, final = 0.281166 4.76724e-05 Final line search alpha, max atom move = 1 4.76724e-05 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.861 | 38.861 | 38.861 | 0.0 | 90.86 Neigh | 1.3939 | 1.3939 | 1.3939 | 0.0 | 3.26 Comm | 0.77981 | 0.77981 | 0.77981 | 0.0 | 1.82 Output | 0.016809 | 0.016809 | 0.016809 | 0.0 | 0.04 Modify | 0.0024819 | 0.0024819 | 0.0024819 | 0.0 | 0.01 Other | | 1.715 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74754 ave 74754 max 74754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74754 Ave neighs/atom = 644.431 Neighbor list builds = 132 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 357285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357285 -200.14248 -200.14248 -15.471979 40.267954 1.6740754 -88.357966 -200.14248 0 357300 -200.14323 -200.14323 7.6691037 4.1479517 16.760088 2.0992719 -200.14323 0 357400 -200.14352 -200.14352 2.0822552 2.6980966 -2.9225122 6.4711811 -200.14352 0 357500 -200.14353 -200.14353 -0.048455122 0.11247963 -0.23879157 -0.019053428 -200.14353 0 357600 -200.14353 -200.14353 0.090705134 0.064872317 0.15668052 0.050562564 -200.14353 0 357700 -200.14353 -200.14353 -0.0032738707 -0.02567633 0.013204306 0.0026504119 -200.14353 0 357800 -200.14353 -200.14353 0.018058838 -0.0020510329 -0.019103388 0.075330934 -200.14353 0 357900 -200.14353 -200.14353 -3.4367735e-05 0.00030931284 -0.0014663304 0.0010539143 -200.14353 0 358000 -200.14353 -200.14353 -7.0139637e-05 -6.3269322e-05 -7.6021624e-05 -7.1127964e-05 -200.14353 0 358100 -200.14353 -200.14353 0.00016016786 0.00012152184 0.00018455038 0.00017443136 -200.14353 0 358200 -200.14353 -200.14353 -1.1910709e-05 -8.133889e-06 -1.4385779e-05 -1.3212459e-05 -200.14353 0 358300 -200.14353 -200.14353 1.8915812e-06 1.518066e-06 6.9023287e-07 3.4664446e-06 -200.14353 0 Loop time of 41.8744 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 = -200.142478565 -200.143530324 -200.143530324 Force two-norm initial, final = 0.399629 1.82887e-08 Force max component initial, final = 0.358475 1.40653e-08 Final line search alpha, max atom move = 1 1.40653e-08 Iterations, force evaluations = 1015 2029 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.392 | 38.392 | 38.392 | 0.0 | 91.68 Neigh | 1.0314 | 1.0314 | 1.0314 | 0.0 | 2.46 Comm | 0.65956 | 0.65956 | 0.65956 | 0.0 | 1.58 Output | 0.016871 | 0.016871 | 0.016871 | 0.0 | 0.04 Modify | 0.0023446 | 0.0023446 | 0.0023446 | 0.0 | 0.01 Other | | 1.772 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74834 ave 74834 max 74834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74834 Ave neighs/atom = 645.121 Neighbor list builds = 94 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 : 358300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358300 -200.19688 -200.19688 -18.256029 46.892234 2.9343403 -104.59466 -200.19688 0 358400 -200.19834 -200.19834 3.2332847 5.6250085 3.125673 0.94917252 -200.19834 0 358500 -200.19837 -200.19837 0.21644949 0.54506056 0.41028855 -0.30600065 -200.19837 0 358600 -200.19838 -200.19838 -0.19743 0.078707647 -0.14921373 -0.52178392 -200.19838 0 358700 -200.19838 -200.19838 0.046171108 0.054540652 0.047638767 0.036333906 -200.19838 0 358800 -200.19838 -200.19838 0.0035583353 -0.018836408 -0.0085932545 0.038104668 -200.19838 0 358900 -200.19838 -200.19838 0.020251148 -0.058880041 -0.028264805 0.14789829 -200.19838 0 359000 -200.19838 -200.19838 -0.0091071011 0.0031957897 -0.0020093775 -0.028507716 -200.19838 0 359100 -200.19838 -200.19838 -0.00061726129 0.00094816873 -9.0544645e-05 -0.002709408 -200.19838 0 359200 -200.19838 -200.19838 0.00018220861 0.0012772294 0.00023700153 -0.00096760507 -200.19838 0 359300 -200.19838 -200.19838 2.5086912e-06 -8.4203898e-06 4.189855e-05 -2.5952087e-05 -200.19838 0 359400 -200.19838 -200.19838 3.2900453e-05 3.2153948e-05 3.2416933e-05 3.4130476e-05 -200.19838 0 359423 -200.19838 -200.19838 -2.9081284e-07 -2.7971781e-07 -3.0652921e-07 -2.8619152e-07 -200.19838 0 Loop time of 47.5639 on 1 procs for 1123 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.196876835 -200.198379174 -200.198379174 Force two-norm initial, final = 0.471846 4.49691e-09 Force max component initial, final = 0.424275 1.24324e-09 Final line search alpha, max atom move = 0.5 6.21619e-10 Iterations, force evaluations = 1123 2246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.397 | 42.397 | 42.397 | 0.0 | 89.14 Neigh | 2.2725 | 2.2725 | 2.2725 | 0.0 | 4.78 Comm | 1.0004 | 1.0004 | 1.0004 | 0.0 | 2.10 Output | 0.00062346 | 0.00062346 | 0.00062346 | 0.0 | 0.00 Modify | 0.0026746 | 0.0026746 | 0.0026746 | 0.0 | 0.01 Other | | 1.891 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74882 ave 74882 max 74882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74882 Ave neighs/atom = 645.534 Neighbor list builds = 203 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 359423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359423 -200.25866 -200.25866 -20.795693 50.6739 4.5099221 -117.5709 -200.25866 0 359500 -200.26055 -200.26055 -0.99640323 -1.1016725 -1.4726275 -0.41490969 -200.26055 0 359600 -200.26058 -200.26058 -0.49137236 -0.30488369 -0.17851951 -0.99071387 -200.26058 0 359700 -200.26059 -200.26059 -0.048910943 -0.11713467 -0.11143769 0.081839527 -200.26059 0 359800 -200.26059 -200.26059 0.025773857 0.028570695 0.025426583 0.023324293 -200.26059 0 359900 -200.26059 -200.26059 -0.064146085 -0.091433601 -0.14279337 0.041788716 -200.26059 0 360000 -200.26059 -200.26059 -0.00040455367 -0.00045253585 -0.0044731367 0.0037120115 -200.26059 0 360023 -200.26059 -200.26059 0.0052393155 0.0025097263 0.0043832728 0.0088249475 -200.26059 0 Loop time of 25.2268 on 1 procs for 600 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.258655255 -200.260587923 -200.260587923 Force two-norm initial, final = 0.527179 4.20086e-05 Force max component initial, final = 0.476814 3.57964e-05 Final line search alpha, max atom move = 1 3.57964e-05 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.582 | 22.582 | 22.582 | 0.0 | 89.52 Neigh | 1.1886 | 1.1886 | 1.1886 | 0.0 | 4.71 Comm | 0.46454 | 0.46454 | 0.46454 | 0.0 | 1.84 Output | 0.00034142 | 0.00034142 | 0.00034142 | 0.0 | 0.00 Modify | 0.02186 | 0.02186 | 0.02186 | 0.0 | 0.09 Other | | 0.9694 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9374 ave 9374 max 9374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74918 ave 74918 max 74918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74918 Ave neighs/atom = 645.845 Neighbor list builds = 100 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 : 360023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360023 -200.32561 -200.32561 -22.298411 51.71082 6.6618799 -125.26793 -200.32561 0 360100 -200.32772 -200.32772 0.72902699 -0.51898493 -0.22933959 2.9354055 -200.32772 0 360200 -200.3278 -200.3278 0.66346572 -1.2048075 2.5427149 0.65248978 -200.3278 0 360300 -200.32785 -200.32785 -0.11771589 -2.396823 0.26986295 1.7738124 -200.32785 0 360400 -200.32786 -200.32786 0.060680832 0.16649663 0.057841028 -0.042295162 -200.32786 0 360500 -200.32786 -200.32786 0.02009025 0.10505462 0.088273763 -0.13305764 -200.32786 0 360600 -200.32786 -200.32786 -0.040166423 -0.15258932 -0.038392973 0.070483022 -200.32786 0 360700 -200.32786 -200.32786 0.039318821 0.038261603 0.018022255 0.061672605 -200.32786 0 360800 -200.32786 -200.32786 0.024608258 0.012121434 0.041067535 0.020635806 -200.32786 0 360900 -200.32786 -200.32786 -0.0058337867 -0.0063665321 -0.0067264647 -0.0044083631 -200.32786 0 361000 -200.32786 -200.32786 1.1001608e-06 4.5178194e-05 -9.9500313e-05 5.7622601e-05 -200.32786 0 361100 -200.32786 -200.32786 -5.5973394e-06 1.9375309e-05 2.3399296e-05 -5.9566623e-05 -200.32786 0 361200 -200.32786 -200.32786 1.3447125e-08 2.2047122e-08 9.9470808e-09 8.3471714e-09 -200.32786 0 361203 -200.32786 -200.32786 -6.5668712e-09 -9.1303909e-09 -5.0530555e-09 -5.5171672e-09 -200.32786 0 Loop time of 49.5226 on 1 procs for 1180 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.325607008 -200.327860236 -200.327860236 Force two-norm initial, final = 0.558474 8.92261e-11 Force max component initial, final = 0.507914 3.70011e-11 Final line search alpha, max atom move = 1 3.70011e-11 Iterations, force evaluations = 1180 2360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.47 | 44.47 | 44.47 | 0.0 | 89.80 Neigh | 2.039 | 2.039 | 2.039 | 0.0 | 4.12 Comm | 0.79941 | 0.79941 | 0.79941 | 0.0 | 1.61 Output | 0.016932 | 0.016932 | 0.016932 | 0.0 | 0.03 Modify | 0.0027125 | 0.0027125 | 0.0027125 | 0.0 | 0.01 Other | | 2.195 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74946 ave 74946 max 74946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74946 Ave neighs/atom = 646.086 Neighbor list builds = 186 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 361203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361203 -200.39489 -200.39489 -22.877153 49.453992 9.5641013 -127.64955 -200.39489 0 361300 -200.39723 -200.39723 -1.4041833 2.8866069 -3.9368761 -3.1622807 -200.39723 0 361400 -200.39729 -200.39729 -0.11088318 -0.05567407 -0.33066861 0.053693124 -200.39729 0 361500 -200.39729 -200.39729 0.025498356 0.040061342 0.056734345 -0.020300619 -200.39729 0 361600 -200.39729 -200.39729 -0.0064681521 -0.013049095 -0.0076304344 0.0012750732 -200.39729 0 361700 -200.39729 -200.39729 -0.0015134193 0.0060743802 0.00038892672 -0.011003565 -200.39729 0 361800 -200.39729 -200.39729 -0.00056448773 0.0013214904 -0.0052725424 0.0022575888 -200.39729 0 361900 -200.39729 -200.39729 -0.00046744296 0.0030953018 -0.00091586045 -0.0035817702 -200.39729 0 362000 -200.39729 -200.39729 -0.00022667201 -0.00086127337 0.00038742218 -0.00020616483 -200.39729 0 362100 -200.39729 -200.39729 1.4679267e-05 1.7648218e-05 1.7520669e-05 8.8689144e-06 -200.39729 0 362200 -200.39729 -200.39729 -5.2553574e-06 -5.7918346e-06 -1.3312597e-05 3.3383592e-06 -200.39729 0 362300 -200.39729 -200.39729 -2.7425744e-08 -8.8307853e-08 -8.2668847e-08 8.8699467e-08 -200.39729 0 362400 -200.39729 -200.39729 -1.7236354e-09 -2.8695697e-08 4.8243354e-09 1.8700455e-08 -200.39729 0 362488 -200.39729 -200.39729 5.1853338e-09 5.4544464e-10 1.3074666e-08 1.9358909e-09 -200.39729 0 Loop time of 53.267 on 1 procs for 1285 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.39488728 -200.397290828 -200.397290828 Force two-norm initial, final = 0.564943 9.15221e-11 Force max component initial, final = 0.517447 5.29905e-11 Final line search alpha, max atom move = 1 5.29905e-11 Iterations, force evaluations = 1285 2568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.951 | 48.951 | 48.951 | 0.0 | 91.90 Neigh | 1.5144 | 1.5144 | 1.5144 | 0.0 | 2.84 Comm | 0.97262 | 0.97262 | 0.97262 | 0.0 | 1.83 Output | 0.00063443 | 0.00063443 | 0.00063443 | 0.0 | 0.00 Modify | 0.023346 | 0.023346 | 0.023346 | 0.0 | 0.04 Other | | 1.805 | | | 3.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9353 ave 9353 max 9353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74830 ave 74830 max 74830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74830 Ave neighs/atom = 645.086 Neighbor list builds = 140 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 : 362488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362488 -200.46309 -200.46309 -22.119662 43.513988 13.322865 -123.19584 -200.46309 0 362500 -200.46484 -200.46484 -22.635422 -30.964455 -10.186004 -26.755806 -200.46484 0 362600 -200.46528 -200.46528 -0.33983577 -2.0806976 -4.6401108 5.701301 -200.46528 0 362700 -200.46537 -200.46537 -0.56121539 -4.8908072 -1.1517162 4.3588773 -200.46537 0 362800 -200.46539 -200.46539 -0.38327918 -0.7973567 -1.2770613 0.9245805 -200.46539 0 362900 -200.4654 -200.4654 -0.03280753 -0.042246325 -0.1734862 0.11730994 -200.4654 0 363000 -200.4654 -200.4654 0.057793013 0.23972657 0.14125089 -0.20759842 -200.4654 0 363100 -200.4654 -200.4654 -0.01302259 0.0086226957 -0.013307092 -0.034383375 -200.4654 0 363200 -200.4654 -200.4654 0.0073095052 -0.027675802 0.05261146 -0.0030071416 -200.4654 0 363300 -200.4654 -200.4654 3.1183468e-05 0.0005718075 -0.00077327399 0.00029501689 -200.4654 0 363388 -200.4654 -200.4654 4.7471936e-08 -1.0101286e-06 4.1424301e-06 -2.9898857e-06 -200.4654 0 Loop time of 41.0406 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 = -200.463092132 -200.465402843 -200.465402843 Force two-norm initial, final = 0.54089 7.81829e-08 Force max component initial, final = 0.499273 1.76979e-08 Final line search alpha, max atom move = 1 1.76979e-08 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.867 | 33.867 | 33.867 | 0.0 | 82.52 Neigh | 4.63 | 4.63 | 4.63 | 0.0 | 11.28 Comm | 0.7685 | 0.7685 | 0.7685 | 0.0 | 1.87 Output | 0.02096 | 0.02096 | 0.02096 | 0.0 | 0.05 Modify | 0.0021732 | 0.0021732 | 0.0021732 | 0.0 | 0.01 Other | | 1.752 | | | 4.27 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: 74854 ave 74854 max 74854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74854 Ave neighs/atom = 645.293 Neighbor list builds = 393 Dangerous builds = 291 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 363388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363388 -200.52631 -200.52631 -20.443886 33.861172 17.608279 -112.80111 -200.52631 0 363400 -200.52772 -200.52772 -9.1801089 -20.89233 6.2476599 -12.895657 -200.52772 0 363500 -200.52826 -200.52826 -3.5300154 -1.764955 -5.8352557 -2.9898355 -200.52826 0 363600 -200.52829 -200.52829 -0.57066765 0.17349979 -0.79912953 -1.0863732 -200.52829 0 363700 -200.52829 -200.52829 -0.57376768 -0.78683011 -0.20705654 -0.7274164 -200.52829 0 363800 -200.52829 -200.52829 0.14780186 0.39651494 0.033706557 0.013184094 -200.52829 0 363900 -200.52829 -200.52829 0.13279477 0.21782642 0.16194345 0.018614428 -200.52829 0 364000 -200.52829 -200.52829 0.025745612 0.034752797 0.0038317655 0.038652275 -200.52829 0 364100 -200.52829 -200.52829 -0.0016323477 0.0035727678 -0.0062490716 -0.0022207394 -200.52829 0 364200 -200.52829 -200.52829 -0.00015830405 -0.00012545177 -0.00022664558 -0.00012281479 -200.52829 0 364300 -200.52829 -200.52829 -2.5698319e-07 4.7011069e-06 -5.0466805e-06 -4.253759e-07 -200.52829 0 364400 -200.52829 -200.52829 -2.1926368e-07 -1.1980549e-06 4.9914375e-07 4.1120049e-08 -200.52829 0 364500 -200.52829 -200.52829 6.4391888e-09 -6.9719976e-09 -1.3795928e-07 1.6424885e-07 -200.52829 0 364554 -200.52829 -200.52829 -3.4579045e-09 -7.9795781e-09 -1.0049351e-08 7.6552156e-09 -200.52829 0 Loop time of 48.9445 on 1 procs for 1166 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.526310888 -200.528294458 -200.528294458 Force two-norm initial, final = 0.490589 6.76889e-11 Force max component initial, final = 0.457044 4.07089e-11 Final line search alpha, max atom move = 1 4.07089e-11 Iterations, force evaluations = 1166 2332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.16 | 44.16 | 44.16 | 0.0 | 90.22 Neigh | 2.0492 | 2.0492 | 2.0492 | 0.0 | 4.19 Comm | 0.80475 | 0.80475 | 0.80475 | 0.0 | 1.64 Output | 0.00069404 | 0.00069404 | 0.00069404 | 0.0 | 0.00 Modify | 0.023123 | 0.023123 | 0.023123 | 0.0 | 0.05 Other | | 1.907 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74878 ave 74878 max 74878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74878 Ave neighs/atom = 645.5 Neighbor list builds = 171 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 : 364554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364554 -200.58055 -200.58055 -17.442577 20.476269 22.469974 -95.273976 -200.58055 0 364600 -200.58181 -200.58181 6.6856248 1.644637 14.540397 3.8718407 -200.58181 0 364700 -200.58199 -200.58199 -2.3992173 -4.0911211 -0.033539719 -3.072991 -200.58199 0 364800 -200.582 -200.582 0.00099377187 0.048865365 0.38393652 -0.42982057 -200.582 0 364900 -200.582 -200.582 0.040305975 -0.08355149 0.028490836 0.17597858 -200.582 0 365000 -200.582 -200.582 -0.023347609 0.032717295 -0.091226705 -0.011533416 -200.582 0 365100 -200.582 -200.582 -0.0055327821 -0.004343253 0.020034928 -0.032290022 -200.582 0 365200 -200.582 -200.582 -0.00026729112 3.1069813e-05 -0.00015353034 -0.00067941284 -200.582 0 365224 -200.582 -200.582 -0.0024160168 0.0047483642 -0.01222748 0.00023106555 -200.582 0 Loop time of 28.4934 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 = -200.580546758 -200.581998103 -200.581998103 Force two-norm initial, final = 0.412154 5.48667e-05 Force max component initial, final = 0.385949 4.95216e-05 Final line search alpha, max atom move = 1 4.95216e-05 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.405 | 25.405 | 25.405 | 0.0 | 89.16 Neigh | 1.4058 | 1.4058 | 1.4058 | 0.0 | 4.93 Comm | 0.76692 | 0.76692 | 0.76692 | 0.0 | 2.69 Output | 0.00037289 | 0.00037289 | 0.00037289 | 0.0 | 0.00 Modify | 0.022007 | 0.022007 | 0.022007 | 0.0 | 0.08 Other | | 0.893 | | | 3.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74866 ave 74866 max 74866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74866 Ave neighs/atom = 645.397 Neighbor list builds = 130 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 : 365224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365224 -200.62214 -200.62214 -13.446088 4.5804107 27.685573 -72.604248 -200.62214 0 365300 -200.62292 -200.62292 4.4013029 5.2038974 0.3718442 7.6281673 -200.62292 0 365400 -200.62297 -200.62297 -0.67641125 -0.021445464 0.40754737 -2.4153357 -200.62297 0 365500 -200.62299 -200.62299 0.023647791 0.8701298 0.070885744 -0.87007217 -200.62299 0 365600 -200.62299 -200.62299 -0.13727447 -0.37681726 -0.033696201 -0.0013099423 -200.62299 0 365700 -200.62299 -200.62299 0.2675835 0.40925698 0.25302633 0.1404672 -200.62299 0 365800 -200.62299 -200.62299 0.043032398 -0.009544553 0.18751195 -0.048870201 -200.62299 0 365900 -200.62299 -200.62299 -0.10429194 -0.055845222 -0.19349179 -0.063538798 -200.62299 0 366000 -200.62299 -200.62299 0.0052736239 -0.0020835793 0.014523957 0.0033804938 -200.62299 0 366100 -200.62299 -200.62299 0.00024999103 -0.00043942307 -0.0002249817 0.0014143779 -200.62299 0 366200 -200.62299 -200.62299 0.0010066824 0.0014969936 -6.4368041e-05 0.0015874217 -200.62299 0 366300 -200.62299 -200.62299 -0.00010785021 9.1356002e-05 7.6486851e-05 -0.00049139347 -200.62299 0 366400 -200.62299 -200.62299 -9.523801e-07 -4.9024828e-07 -3.2035057e-07 -2.0465414e-06 -200.62299 0 366500 -200.62299 -200.62299 -3.9844889e-07 -2.5866323e-07 -7.0875137e-07 -2.2793206e-07 -200.62299 0 366600 -200.62299 -200.62299 -1.6495996e-07 -1.8668326e-08 -1.4542478e-07 -3.3078677e-07 -200.62299 0 366700 -200.62299 -200.62299 1.5683108e-09 -2.0303214e-09 1.7718267e-10 6.5580713e-09 -200.62299 0 366723 -200.62299 -200.62299 -2.3691985e-10 1.6243125e-09 5.8833937e-10 -2.9234114e-09 -200.62299 0 Loop time of 64.1853 on 1 procs for 1499 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.622137315 -200.622993483 -200.622993483 Force two-norm initial, final = 0.320579 1.6999e-11 Force max component initial, final = 0.294067 1.18426e-11 Final line search alpha, max atom move = 1 1.18426e-11 Iterations, force evaluations = 1499 2997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.738 | 56.738 | 56.738 | 0.0 | 88.40 Neigh | 3.7236 | 3.7236 | 3.7236 | 0.0 | 5.80 Comm | 1.0602 | 1.0602 | 1.0602 | 0.0 | 1.65 Output | 0.0008893 | 0.0008893 | 0.0008893 | 0.0 | 0.00 Modify | 0.0035608 | 0.0035608 | 0.0035608 | 0.0 | 0.01 Other | | 2.659 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74874 ave 74874 max 74874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74874 Ave neighs/atom = 645.466 Neighbor list builds = 330 Dangerous builds = 234 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 366723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366723 -200.6485 -200.6485 -8.4723273 -12.638948 32.762519 -45.540552 -200.6485 0 366800 -200.64884 -200.64884 1.7627296 1.862067 2.2190506 1.2070711 -200.64884 0 366900 -200.64885 -200.64885 -0.34973807 -0.45721587 0.10275401 -0.69475237 -200.64885 0 367000 -200.64885 -200.64885 -0.081336312 0.21539315 -0.1340813 -0.32532078 -200.64885 0 367100 -200.64886 -200.64886 0.23296611 0.10000589 0.34112181 0.25777063 -200.64886 0 367200 -200.64886 -200.64886 0.18960582 0.29498716 0.20114498 0.072685324 -200.64886 0 367300 -200.64886 -200.64886 0.035499541 -0.060449597 0.021278167 0.14567005 -200.64886 0 367400 -200.64886 -200.64886 -0.024699225 -0.01435087 -0.046686051 -0.013060754 -200.64886 0 367500 -200.64886 -200.64886 0.0013400687 -0.0022204838 0.0024450199 0.0037956701 -200.64886 0 367600 -200.64886 -200.64886 0.00052162079 0.00086725492 0.00020454492 0.00049306252 -200.64886 0 367700 -200.64886 -200.64886 5.3917481e-07 2.8713296e-06 1.1294184e-06 -2.3832235e-06 -200.64886 0 367750 -200.64886 -200.64886 1.6193167e-07 9.7914439e-07 -4.0382974e-08 -4.5296641e-07 -200.64886 0 Loop time of 41.7637 on 1 procs for 1027 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.648500632 -200.648857478 -200.648857478 Force two-norm initial, final = 0.235822 8.11114e-09 Force max component initial, final = 0.184429 3.96528e-09 Final line search alpha, max atom move = 1 3.96528e-09 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.107 | 39.107 | 39.107 | 0.0 | 93.64 Neigh | 0.41564 | 0.41564 | 0.41564 | 0.0 | 1.00 Comm | 0.54836 | 0.54836 | 0.54836 | 0.0 | 1.31 Output | 0.00055575 | 0.00055575 | 0.00055575 | 0.0 | 0.00 Modify | 0.0023966 | 0.0023966 | 0.0023966 | 0.0 | 0.01 Other | | 1.69 | | | 4.05 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: 74890 ave 74890 max 74890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74890 Ave neighs/atom = 645.603 Neighbor list builds = 44 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 367750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367750 -200.65866 -200.65866 -3.0152687 -29.614728 37.329799 -16.760877 -200.65866 0 367800 -200.65874 -200.65874 0.48115362 0.39214635 -0.59308583 1.6444003 -200.65874 0 367900 -200.65875 -200.65875 -0.1559729 -0.69686118 -0.71975395 0.94869643 -200.65875 0 368000 -200.65875 -200.65875 -0.026073395 -0.11243242 0.00044511822 0.03376712 -200.65875 0 368100 -200.65875 -200.65875 0.030823399 0.15929081 -0.25928981 0.1924692 -200.65875 0 368200 -200.65875 -200.65875 -0.001845367 -0.0070032979 -0.0025501974 0.0040173943 -200.65875 0 368300 -200.65875 -200.65875 -0.0038303579 -0.0088497278 -0.00021475311 -0.0024265929 -200.65875 0 368400 -200.65875 -200.65875 -5.0152764e-06 -1.0925796e-05 1.2671628e-05 -1.6791661e-05 -200.65875 0 368465 -200.65875 -200.65875 -0.00019462121 -8.0749329e-05 -0.0003075071 -0.00019560721 -200.65875 0 Loop time of 29.1902 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 = -200.658664438 -200.658749384 -200.658749384 Force two-norm initial, final = 0.205114 1.51272e-06 Force max component initial, final = 0.151166 1.24493e-06 Final line search alpha, max atom move = 1 1.24493e-06 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.256 | 27.256 | 27.256 | 0.0 | 93.37 Neigh | 0.39521 | 0.39521 | 0.39521 | 0.0 | 1.35 Comm | 0.53535 | 0.53535 | 0.53535 | 0.0 | 1.83 Output | 0.00037837 | 0.00037837 | 0.00037837 | 0.0 | 0.00 Modify | 0.0017021 | 0.0017021 | 0.0017021 | 0.0 | 0.01 Other | | 1.002 | | | 3.43 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: 74850 ave 74850 max 74850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74850 Ave neighs/atom = 645.259 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 : 368465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368465 -200.65354 -200.65354 1.7805283 -44.271884 39.964468 9.6490014 -200.65354 0 368500 -200.6536 -200.6536 -0.71101391 -0.42520881 -1.5940658 -0.11376716 -200.6536 0 368600 -200.6536 -200.6536 0.26695106 0.19899886 0.36964287 0.23221145 -200.6536 0 368700 -200.6536 -200.6536 -0.11793596 -0.12121499 -0.35720882 0.12461594 -200.6536 0 368800 -200.65361 -200.65361 0.035288099 0.081820089 0.044966262 -0.020922055 -200.65361 0 368900 -200.65361 -200.65361 0.00026308359 0.0017936789 -0.0020928866 0.0010884585 -200.65361 0 369000 -200.65361 -200.65361 6.7211543e-05 0.0011000649 -0.00070959449 -0.00018883579 -200.65361 0 369100 -200.65361 -200.65361 1.247686e-06 -1.1630689e-06 -1.300919e-07 5.0362187e-06 -200.65361 0 369200 -200.65361 -200.65361 7.2385557e-07 9.2724394e-07 5.0557219e-07 7.3875059e-07 -200.65361 0 369300 -200.65361 -200.65361 5.2498353e-08 -6.5783295e-08 1.6775096e-07 5.5527394e-08 -200.65361 0 369400 -200.65361 -200.65361 1.2414917e-08 3.4896187e-09 -7.5292474e-08 1.090476e-07 -200.65361 0 369500 -200.65361 -200.65361 -4.4321166e-09 1.3136604e-07 -7.8724785e-08 -6.5937607e-08 -200.65361 0 369600 -200.65361 -200.65361 2.0429656e-08 2.5591128e-08 3.0148331e-09 3.2683008e-08 -200.65361 0 369700 -200.65361 -200.65361 -4.222463e-10 2.086214e-10 -8.3599461e-10 -6.3936568e-10 -200.65361 0 369800 -200.65361 -200.65361 -6.8677223e-11 -2.884499e-10 2.8999602e-10 -2.0757778e-10 -200.65361 0 369828 -200.65361 -200.65361 3.8157523e-12 1.5321935e-10 -2.5710921e-11 -1.1606117e-10 -200.65361 0 Loop time of 54.8375 on 1 procs for 1363 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.653536041 -200.653605038 -200.653605038 Force two-norm initial, final = 0.244843 1.05987e-12 Force max component initial, final = 0.179273 6.20624e-13 Final line search alpha, max atom move = 1 6.20624e-13 Iterations, force evaluations = 1363 2725 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.639 | 51.639 | 51.639 | 0.0 | 94.17 Neigh | 0.19395 | 0.19395 | 0.19395 | 0.0 | 0.35 Comm | 0.86606 | 0.86606 | 0.86606 | 0.0 | 1.58 Output | 0.00081229 | 0.00081229 | 0.00081229 | 0.0 | 0.00 Modify | 0.023602 | 0.023602 | 0.023602 | 0.0 | 0.04 Other | | 2.114 | | | 3.86 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: 74770 ave 74770 max 74770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74770 Ave neighs/atom = 644.569 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 : 369828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369828 -200.63564 -200.63564 5.885361 -55.75725 41.19957 32.213763 -200.63564 0 369900 -200.63587 -200.63587 -1.121244 -1.248697 -1.1774568 -0.93757806 -200.63587 0 370000 -200.63587 -200.63587 0.58032307 0.25669887 1.0890222 0.39524817 -200.63587 0 370100 -200.63587 -200.63587 -0.03340586 0.13171171 -0.13667257 -0.09525673 -200.63587 0 370200 -200.63588 -200.63588 0.25039015 0.381339 0.072907662 0.29692378 -200.63588 0 370300 -200.63588 -200.63588 0.068403074 0.11226346 0.0099842223 0.082961538 -200.63588 0 370400 -200.63588 -200.63588 0.00041995316 0.0023740183 0.0082765523 -0.0093907112 -200.63588 0 370500 -200.63588 -200.63588 -4.3235451e-06 -1.2983888e-05 4.1977515e-05 -4.1964262e-05 -200.63588 0 370508 -200.63588 -200.63588 3.0017225e-05 3.5737729e-05 7.6613123e-06 4.6652633e-05 -200.63588 0 Loop time of 27.7771 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 = -200.635643175 -200.635875143 -200.635875143 Force two-norm initial, final = 0.310688 2.75718e-07 Force max component initial, final = 0.225785 1.88901e-07 Final line search alpha, max atom move = 1 1.88901e-07 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.76 | 25.76 | 25.76 | 0.0 | 92.74 Neigh | 0.38314 | 0.38314 | 0.38314 | 0.0 | 1.38 Comm | 0.43654 | 0.43654 | 0.43654 | 0.0 | 1.57 Output | 0.00036907 | 0.00036907 | 0.00036907 | 0.0 | 0.00 Modify | 0.017862 | 0.017862 | 0.017862 | 0.0 | 0.06 Other | | 1.179 | | | 4.25 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: 74774 ave 74774 max 74774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74774 Ave neighs/atom = 644.603 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 : 370508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370508 -200.60935 -200.60935 8.7008746 -1.5805303 -19.458044 47.141197 -200.60935 0 370600 -200.60967 -200.60967 -0.45904432 -0.02338623 0.1928273 -1.546574 -200.60967 0 370700 -200.60969 -200.60969 0.43260127 0.86249603 0.5145764 -0.079268629 -200.60969 0 370800 -200.60969 -200.60969 0.2823431 0.54222821 -0.20259127 0.50739237 -200.60969 0 370900 -200.6097 -200.6097 0.15542274 0.23372656 0.07485525 0.1576864 -200.6097 0 371000 -200.6097 -200.6097 -0.0012012233 -0.056396316 0.0079800878 0.044812559 -200.6097 0 371100 -200.6097 -200.6097 -0.01695916 -0.013660769 -0.020484544 -0.016732166 -200.6097 0 371200 -200.6097 -200.6097 -0.00025565146 0.00074113437 -0.00024881149 -0.0012592773 -200.6097 0 371294 -200.6097 -200.6097 -1.308565e-07 -1.1355415e-07 -1.2453346e-07 -1.544819e-07 -200.6097 0 Loop time of 32.0602 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 = linesearch alpha is zero Energy initial, next-to-last, final = -200.60934821 -200.609702011 -200.609702011 Force two-norm initial, final = 0.210096 3.05754e-09 Force max component initial, final = 0.190905 7.23924e-10 Final line search alpha, max atom move = 0.5 3.61962e-10 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.748 | 29.748 | 29.748 | 0.0 | 92.79 Neigh | 0.49807 | 0.49807 | 0.49807 | 0.0 | 1.55 Comm | 0.44841 | 0.44841 | 0.44841 | 0.0 | 1.40 Output | 0.00037384 | 0.00037384 | 0.00037384 | 0.0 | 0.00 Modify | 0.022219 | 0.022219 | 0.022219 | 0.0 | 0.07 Other | | 1.343 | | | 4.19 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: 74770 ave 74770 max 74770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74770 Ave neighs/atom = 644.569 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 : 371294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371294 -200.57767 -200.57767 10.470863 -61.862536 35.528231 57.746894 -200.57767 0 371300 -200.57806 -200.57806 3.7296953 3.7798973 5.6762167 1.7329721 -200.57806 0 371400 -200.57824 -200.57824 -0.57015806 -0.21665556 -0.8880912 -0.60572743 -200.57824 0 371500 -200.57825 -200.57825 0.012843525 -0.019594691 0.017421481 0.040703784 -200.57825 0 371600 -200.57825 -200.57825 -0.028447909 -0.026844525 -0.057899675 -0.00059952673 -200.57825 0 371700 -200.57825 -200.57825 0.0016149569 0.00088617306 -0.0017715925 0.0057302901 -200.57825 0 371800 -200.57825 -200.57825 -0.0012630038 -0.0088170314 -0.00073041913 0.0057584392 -200.57825 0 371900 -200.57825 -200.57825 -0.0012748047 -0.0017642206 -0.0014117587 -0.00064843481 -200.57825 0 371922 -200.57825 -200.57825 -0.0012307229 -0.0018285033 -0.0015271469 -0.00033651851 -200.57825 0 Loop time of 26.0947 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 = -200.577670736 -200.578250182 -200.578250182 Force two-norm initial, final = 0.374596 1.07473e-05 Force max component initial, final = 0.25054 7.40876e-06 Final line search alpha, max atom move = 1 7.40876e-06 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.778 | 23.778 | 23.778 | 0.0 | 91.12 Neigh | 0.83681 | 0.83681 | 0.83681 | 0.0 | 3.21 Comm | 0.42759 | 0.42759 | 0.42759 | 0.0 | 1.64 Output | 0.00038171 | 0.00038171 | 0.00038171 | 0.0 | 0.00 Modify | 0.0014358 | 0.0014358 | 0.0014358 | 0.0 | 0.01 Other | | 1.05 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74730 ave 74730 max 74730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74730 Ave neighs/atom = 644.224 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 : 371922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371922 -200.54173 -200.54173 11.888108 -63.370981 33.32033 65.714975 -200.54173 0 372000 -200.54244 -200.54244 0.65977754 2.0939273 0.11625817 -0.23085283 -200.54244 0 372100 -200.54245 -200.54245 0.039194939 -0.084820182 0.083316877 0.11908812 -200.54245 0 372200 -200.54245 -200.54245 -0.014310366 -0.0012681071 0.049732583 -0.091395575 -200.54245 0 372300 -200.54245 -200.54245 -0.056728518 -0.16642871 0.05519533 -0.058952172 -200.54245 0 372400 -200.54245 -200.54245 -0.062359263 -0.04200189 -0.10386836 -0.041207536 -200.54245 0 372500 -200.54245 -200.54245 -0.0034414182 -0.0047965523 -0.0041323312 -0.001395371 -200.54245 0 372600 -200.54245 -200.54245 -0.00010917922 -6.4397168e-05 -9.550745e-05 -0.00016763305 -200.54245 0 372664 -200.54245 -200.54245 -1.8075407e-09 2.2427447e-08 2.0288193e-07 -2.30732e-07 -200.54245 0 Loop time of 30.6641 on 1 procs for 742 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.541731436 -200.542449916 -200.542449916 Force two-norm initial, final = 0.397153 1.46218e-07 Force max component initial, final = 0.266166 3.48797e-08 Final line search alpha, max atom move = 0.5 1.74398e-08 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.066 | 28.066 | 28.066 | 0.0 | 91.53 Neigh | 0.71002 | 0.71002 | 0.71002 | 0.0 | 2.32 Comm | 0.45986 | 0.45986 | 0.45986 | 0.0 | 1.50 Output | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.00 Modify | 0.001754 | 0.001754 | 0.001754 | 0.0 | 0.01 Other | | 1.426 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74658 ave 74658 max 74658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74658 Ave neighs/atom = 643.603 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 : 372664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372664 -200.50525 -200.50525 12.316113 -61.038753 30.08434 67.902754 -200.50525 0 372700 -200.50589 -200.50589 -0.52857002 2.5764838 -3.7618945 -0.40029931 -200.50589 0 372800 -200.50597 -200.50597 0.57118246 -0.24436529 -0.74980459 2.7077172 -200.50597 0 372900 -200.50598 -200.50598 0.048901445 0.096324804 0.16995189 -0.11957236 -200.50598 0 373000 -200.50598 -200.50598 -0.032341914 -0.031270032 -0.0078071771 -0.057948534 -200.50598 0 373100 -200.50598 -200.50598 -0.0042889182 0.023969293 -0.0092173531 -0.027618694 -200.50598 0 373200 -200.50598 -200.50598 0.00035079234 -0.0013154968 -0.012405224 0.014773098 -200.50598 0 373300 -200.50598 -200.50598 -0.0058838411 -0.0021343409 -0.0018233596 -0.013693823 -200.50598 0 373400 -200.50598 -200.50598 4.2651724e-05 -0.00045918691 0.00095521752 -0.00036807544 -200.50598 0 373500 -200.50598 -200.50598 0.00099986763 0.00018484169 0.0012774202 0.001537341 -200.50598 0 373600 -200.50598 -200.50598 -0.00073459864 -0.000592327 -0.00058785157 -0.0010236173 -200.50598 0 373700 -200.50598 -200.50598 5.2749528e-05 2.7763188e-05 9.4282097e-05 3.62033e-05 -200.50598 0 373800 -200.50598 -200.50598 -4.5167148e-08 -4.6411214e-08 -5.053788e-08 -3.8552351e-08 -200.50598 0 373865 -200.50598 -200.50598 1.0431616e-08 1.4218468e-09 1.5344826e-08 1.4528175e-08 -200.50598 0 Loop time of 49.2551 on 1 procs for 1201 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.505245831 -200.505978274 -200.505978274 Force two-norm initial, final = 0.393119 8.75841e-11 Force max component initial, final = 0.275057 6.21524e-11 Final line search alpha, max atom move = 1 6.21524e-11 Iterations, force evaluations = 1201 2402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.306 | 45.306 | 45.306 | 0.0 | 91.98 Neigh | 1.0035 | 1.0035 | 1.0035 | 0.0 | 2.04 Comm | 0.91017 | 0.91017 | 0.91017 | 0.0 | 1.85 Output | 0.00063515 | 0.00063515 | 0.00063515 | 0.0 | 0.00 Modify | 0.0027635 | 0.0027635 | 0.0027635 | 0.0 | 0.01 Other | | 2.032 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74286 ave 74286 max 74286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74286 Ave neighs/atom = 640.397 Neighbor list builds = 80 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 373865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373865 -200.47142 -200.47142 11.507137 -54.522411 25.608396 63.435426 -200.47142 0 373900 -200.47199 -200.47199 1.3156945 0.27890936 2.4012867 1.2668873 -200.47199 0 374000 -200.47203 -200.47203 -0.44037491 -1.0418994 -0.31879439 0.039569013 -200.47203 0 374100 -200.47204 -200.47204 0.14426781 0.081503083 0.19506956 0.1562308 -200.47204 0 374200 -200.47204 -200.47204 -0.019548668 0.00108556 -0.25469067 0.1949591 -200.47204 0 374300 -200.47204 -200.47204 0.12765093 0.068597412 0.2401564 0.074198982 -200.47204 0 374400 -200.47204 -200.47204 -0.0030546975 -0.0058637322 -0.014246253 0.010945893 -200.47204 0 374500 -200.47204 -200.47204 -0.0012095554 -0.0024440867 0.0027609665 -0.0039455459 -200.47204 0 374600 -200.47204 -200.47204 0.0016662361 0.00019656646 0.0056998846 -0.00089774282 -200.47204 0 374646 -200.47204 -200.47204 1.2167715e-06 7.1133539e-07 1.1932847e-06 1.7456944e-06 -200.47204 0 Loop time of 32.3857 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 = linesearch alpha is zero Energy initial, next-to-last, final = -200.47141558 -200.472040212 -200.472040212 Force two-norm initial, final = 0.35792 1.03209e-07 Force max component initial, final = 0.256988 1.89736e-08 Final line search alpha, max atom move = 0.5 9.48678e-09 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.134 | 30.134 | 30.134 | 0.0 | 93.05 Neigh | 0.82485 | 0.82485 | 0.82485 | 0.0 | 2.55 Comm | 0.46493 | 0.46493 | 0.46493 | 0.0 | 1.44 Output | 0.00043607 | 0.00043607 | 0.00043607 | 0.0 | 0.00 Modify | 0.0018151 | 0.0018151 | 0.0018151 | 0.0 | 0.01 Other | | 0.9597 | | | 2.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74306 ave 74306 max 74306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74306 Ave neighs/atom = 640.569 Neighbor list builds = 72 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 : 374646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374646 -200.44276 -200.44276 9.7638045 -45.084338 20.549758 53.825993 -200.44276 0 374700 -200.4432 -200.4432 1.5929457 3.8865952 -1.4434969 2.3357388 -200.4432 0 374800 -200.44321 -200.44321 -0.0070982053 0.0064451372 -0.04471127 0.016971517 -200.44321 0 374900 -200.44321 -200.44321 0.095532308 -0.049098127 -0.011683194 0.34737825 -200.44321 0 375000 -200.44321 -200.44321 0.0066667904 -0.0027812144 0.014928199 0.0078533867 -200.44321 0 375100 -200.44321 -200.44321 -0.0013007319 0.0026723765 0.0032181011 -0.0097926732 -200.44321 0 375200 -200.44321 -200.44321 -3.0678671e-07 -2.7077003e-05 -1.4627097e-05 4.0783741e-05 -200.44321 0 375219 -200.44321 -200.44321 6.907139e-05 5.9978277e-05 7.9855529e-05 6.7380363e-05 -200.44321 0 Loop time of 23.7872 on 1 procs for 573 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.442764787 -200.443209688 -200.443209688 Force two-norm initial, final = 0.299448 4.91328e-07 Force max component initial, final = 0.21808 3.23529e-07 Final line search alpha, max atom move = 1 3.23529e-07 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.075 | 22.075 | 22.075 | 0.0 | 92.80 Neigh | 0.55398 | 0.55398 | 0.55398 | 0.0 | 2.33 Comm | 0.31696 | 0.31696 | 0.31696 | 0.0 | 1.33 Output | 0.00033927 | 0.00033927 | 0.00033927 | 0.0 | 0.00 Modify | 0.021781 | 0.021781 | 0.021781 | 0.0 | 0.09 Other | | 0.8191 | | | 3.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74302 ave 74302 max 74302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74302 Ave neighs/atom = 640.534 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 375219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375219 -200.42116 -200.42116 7.5207832 -33.310718 14.906875 40.966193 -200.42116 0 375300 -200.42141 -200.42141 -0.032819402 -0.17551781 0.15028802 -0.073228418 -200.42141 0 375400 -200.42142 -200.42142 0.2828334 0.26612007 0.25205765 0.33032248 -200.42142 0 375500 -200.42142 -200.42142 0.14767149 0.29351389 0.059977834 0.089522741 -200.42142 0 375600 -200.42142 -200.42142 0.0091810451 0.014970654 -0.0022107655 0.014783247 -200.42142 0 375700 -200.42142 -200.42142 -0.0018898235 -0.0024424254 -0.013132462 0.0099054165 -200.42142 0 375800 -200.42142 -200.42142 -0.0083871142 -0.0094212396 -0.02949804 0.013757937 -200.42142 0 375900 -200.42142 -200.42142 -0.015065936 -0.020254683 -0.016375985 -0.00856714 -200.42142 0 376000 -200.42142 -200.42142 0.010421059 0.00078338121 0.016734446 0.01374535 -200.42142 0 376100 -200.42142 -200.42142 0.00013762294 0.0027302362 0.01018886 -0.012506228 -200.42142 0 376147 -200.42142 -200.42142 0.00078761378 0.0008185152 0.000808889 0.00073543715 -200.42142 0 Loop time of 38.1879 on 1 procs for 928 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.42116394 -200.421418804 -200.421418804 Force two-norm initial, final = 0.224627 6.43151e-06 Force max component initial, final = 0.165993 3.31737e-06 Final line search alpha, max atom move = 1 3.31737e-06 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.393 | 35.393 | 35.393 | 0.0 | 92.68 Neigh | 0.53817 | 0.53817 | 0.53817 | 0.0 | 1.41 Comm | 0.75095 | 0.75095 | 0.75095 | 0.0 | 1.97 Output | 0.00049186 | 0.00049186 | 0.00049186 | 0.0 | 0.00 Modify | 0.0023868 | 0.0023868 | 0.0023868 | 0.0 | 0.01 Other | | 1.503 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74366 ave 74366 max 74366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74366 Ave neighs/atom = 641.086 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 : 376147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376147 -200.4079 -200.4079 4.2698429 -20.682957 8.874153 24.618333 -200.4079 0 376200 -200.40799 -200.40799 1.5520753 0.7914072 1.0522013 2.8126173 -200.40799 0 376300 -200.408 -200.408 0.038656511 -0.10900256 0.81960589 -0.5946338 -200.408 0 376400 -200.408 -200.408 -0.1293861 0.040461682 -0.10144491 -0.32717508 -200.408 0 376500 -200.408 -200.408 0.0084455984 0.33124516 -0.51521895 0.20931058 -200.408 0 376600 -200.408 -200.408 0.0043000432 -0.0063854702 -0.019854825 0.039140424 -200.408 0 376700 -200.408 -200.408 -0.063281581 -0.047415859 -0.044853181 -0.097575703 -200.408 0 376800 -200.408 -200.408 -0.00076004872 -0.00026984924 -0.00049416406 -0.0015161328 -200.408 0 376900 -200.408 -200.408 -3.1939855e-05 -3.2484129e-05 -5.560724e-05 -7.7281946e-06 -200.408 0 377000 -200.408 -200.408 2.5752518e-05 -9.0173943e-06 5.270969e-05 3.3565258e-05 -200.408 0 377100 -200.408 -200.408 -1.1919845e-05 -1.0161936e-05 -6.6769108e-06 -1.8920689e-05 -200.408 0 377119 -200.408 -200.408 1.3656174e-05 7.5160237e-06 -8.2331232e-06 4.1685622e-05 -200.408 0 Loop time of 40.012 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 = -200.407903203 -200.408000185 -200.408000185 Force two-norm initial, final = 0.136637 1.77458e-07 Force max component initial, final = 0.0997594 1.68912e-07 Final line search alpha, max atom move = 1 1.68912e-07 Iterations, force evaluations = 972 1943 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.876 | 36.876 | 36.876 | 0.0 | 92.16 Neigh | 0.6941 | 0.6941 | 0.6941 | 0.0 | 1.73 Comm | 0.78528 | 0.78528 | 0.78528 | 0.0 | 1.96 Output | 0.00057149 | 0.00057149 | 0.00057149 | 0.0 | 0.00 Modify | 0.0022571 | 0.0022571 | 0.0022571 | 0.0 | 0.01 Other | | 1.654 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74374 ave 74374 max 74374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74374 Ave neighs/atom = 641.155 Neighbor list builds = 61 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 : 377119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377119 -200.40369 -200.40369 1.4939991 -6.4277375 2.8809105 8.0288244 -200.40369 0 377200 -200.4037 -200.4037 -0.049809827 -0.10901185 -0.0863738 0.045956168 -200.4037 0 377300 -200.4037 -200.4037 0.03002103 0.013517314 0.070723573 0.005822202 -200.4037 0 377400 -200.4037 -200.4037 0.033350521 0.14246516 0.048760749 -0.091174349 -200.4037 0 377500 -200.4037 -200.4037 0.017163602 0.0081626422 0.062026221 -0.018698056 -200.4037 0 377600 -200.4037 -200.4037 0.011009843 -0.021932382 0.021104022 0.033857889 -200.4037 0 377700 -200.4037 -200.4037 0.0016272228 0.0058445727 0.0060079549 -0.0069708591 -200.4037 0 377800 -200.4037 -200.4037 -0.0026412407 0.0016079708 -0.033077164 0.023545471 -200.4037 0 377900 -200.4037 -200.4037 -0.00016828442 -0.0033761623 -0.0021044582 0.0049757672 -200.4037 0 378000 -200.4037 -200.4037 2.0478658e-05 5.1664566e-05 1.051408e-05 -7.426704e-07 -200.4037 0 378042 -200.4037 -200.4037 5.6862214e-08 -1.4250171e-05 1.8226634e-05 -3.8058765e-06 -200.4037 0 Loop time of 37.28 on 1 procs for 923 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.403690107 -200.403703451 -200.403703451 Force two-norm initial, final = 0.0439111 9.5732e-08 Force max component initial, final = 0.0325361 7.38616e-08 Final line search alpha, max atom move = 1 7.38616e-08 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.03 | 35.03 | 35.03 | 0.0 | 93.97 Neigh | 0.072679 | 0.072679 | 0.072679 | 0.0 | 0.19 Comm | 0.49465 | 0.49465 | 0.49465 | 0.0 | 1.33 Output | 0.00049067 | 0.00049067 | 0.00049067 | 0.0 | 0.00 Modify | 0.0021572 | 0.0021572 | 0.0021572 | 0.0 | 0.01 Other | | 1.68 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74374 ave 74374 max 74374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74374 Ave neighs/atom = 641.155 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 : 378042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378042 -200.40875 -200.40875 -1.6974078 7.480213 -3.3538609 -9.2185754 -200.40875 0 378100 -200.40876 -200.40876 0.019330694 0.22136145 -0.10527349 -0.058095879 -200.40876 0 378200 -200.40876 -200.40876 0.1328714 0.028792364 0.18812378 0.18169806 -200.40876 0 378300 -200.40876 -200.40876 -0.0026125038 -0.0015576977 -0.0071697688 0.00088995512 -200.40876 0 378366 -200.40876 -200.40876 -0.0015527122 4.065302e-05 -0.0021265244 -0.0025722652 -200.40876 0 Loop time of 13.2925 on 1 procs for 324 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.408746546 -200.408762885 -200.408762885 Force two-norm initial, final = 0.0506627 1.39989e-05 Force max component initial, final = 0.037358 1.04242e-05 Final line search alpha, max atom move = 1 1.04242e-05 Iterations, force evaluations = 324 648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.392 | 12.392 | 12.392 | 0.0 | 93.22 Neigh | 0.18228 | 0.18228 | 0.18228 | 0.0 | 1.37 Comm | 0.19562 | 0.19562 | 0.19562 | 0.0 | 1.47 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.00 Modify | 0.0007875 | 0.0007875 | 0.0007875 | 0.0 | 0.01 Other | | 0.5218 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74394 ave 74394 max 74394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74394 Ave neighs/atom = 641.328 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 : 378366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378366 -200.42279 -200.42279 -4.7296496 21.045576 -9.2226423 -26.011883 -200.42279 0 378400 -200.42289 -200.42289 -1.5660636 -3.7130884 -0.30681982 -0.67828251 -200.42289 0 378500 -200.42289 -200.42289 0.29451721 0.35482685 -0.10020156 0.62892634 -200.42289 0 378600 -200.42289 -200.42289 -0.015814309 0.031699278 0.010817286 -0.089959492 -200.42289 0 378700 -200.4229 -200.4229 0.049646931 -0.013282372 0.033487291 0.12873587 -200.4229 0 378800 -200.4229 -200.4229 -0.011041958 -0.014102226 0.010241093 -0.029264739 -200.4229 0 378900 -200.4229 -200.4229 0.013486708 0.0044154084 0.012564345 0.023480369 -200.4229 0 379000 -200.4229 -200.4229 0.0005993508 0.010571676 -0.0048215492 -0.0039520742 -200.4229 0 379100 -200.4229 -200.4229 -0.00069842703 -0.0001769393 -0.0012811335 -0.00063720826 -200.4229 0 379109 -200.4229 -200.4229 -1.2493713e-05 -2.0195226e-05 -1.8283279e-05 9.9736508e-07 -200.4229 0 Loop time of 30.5562 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 = linesearch alpha is zero Energy initial, next-to-last, final = -200.422789259 -200.42289518 -200.42289518 Force two-norm initial, final = 0.142161 1.19779e-06 Force max component initial, final = 0.105411 3.68282e-07 Final line search alpha, max atom move = 0.5 1.84141e-07 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.319 | 28.319 | 28.319 | 0.0 | 92.68 Neigh | 0.45425 | 0.45425 | 0.45425 | 0.0 | 1.49 Comm | 0.47633 | 0.47633 | 0.47633 | 0.0 | 1.56 Output | 0.00042152 | 0.00042152 | 0.00042152 | 0.0 | 0.00 Modify | 0.0017374 | 0.0017374 | 0.0017374 | 0.0 | 0.01 Other | | 1.304 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74394 ave 74394 max 74394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74394 Ave neighs/atom = 641.328 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 : 379109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379109 -200.44504 -200.44504 -7.5482976 33.646621 -14.957966 -41.333547 -200.44504 0 379200 -200.4453 -200.4453 0.22092305 0.057525767 1.4603709 -0.85512755 -200.4453 0 379300 -200.4453 -200.4453 -0.40284859 -0.73277871 0.11472001 -0.59048709 -200.4453 0 379400 -200.4453 -200.4453 -0.048998557 -0.16250882 -0.059347128 0.074860274 -200.4453 0 379500 -200.4453 -200.4453 -0.0025078785 0.01348716 -0.050986639 0.029975844 -200.4453 0 379600 -200.4453 -200.4453 0.0085930111 0.0094367038 0.09117136 -0.07482903 -200.4453 0 379700 -200.4453 -200.4453 0.0052054405 0.0057669028 0.0064447043 0.0034047143 -200.4453 0 379800 -200.4453 -200.4453 0.00098898843 -0.0021960994 0.00030162358 0.0048614411 -200.4453 0 379900 -200.4453 -200.4453 -1.0132321e-08 7.7591697e-07 -7.7750962e-07 -2.8804315e-08 -200.4453 0 380000 -200.4453 -200.4453 1.0159901e-09 1.4591395e-10 2.078529e-09 8.2352744e-10 -200.4453 0 380063 -200.4453 -200.4453 7.6872241e-11 1.2594285e-09 -4.184246e-10 -6.1038718e-10 -200.4453 0 Loop time of 39.0612 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 = -200.445040023 -200.445303133 -200.445303133 Force two-norm initial, final = 0.226629 8.07209e-12 Force max component initial, final = 0.167492 5.10222e-12 Final line search alpha, max atom move = 1 5.10222e-12 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.502 | 36.502 | 36.502 | 0.0 | 93.45 Neigh | 0.40512 | 0.40512 | 0.40512 | 0.0 | 1.04 Comm | 0.5548 | 0.5548 | 0.5548 | 0.0 | 1.42 Output | 0.00049829 | 0.00049829 | 0.00049829 | 0.0 | 0.00 Modify | 0.0022464 | 0.0022464 | 0.0022464 | 0.0 | 0.01 Other | | 1.596 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74426 ave 74426 max 74426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74426 Ave neighs/atom = 641.603 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 380063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380063 -200.47417 -200.47417 -9.549503 44.74502 -20.390443 -53.003086 -200.47417 0 380100 -200.47458 -200.47458 -0.62031953 0.42063286 1.2389764 -3.5205679 -200.47458 0 380200 -200.47462 -200.47462 0.18278098 0.46302575 0.08777445 -0.0024572676 -200.47462 0 380300 -200.47462 -200.47462 0.10652318 0.059968169 -0.16855754 0.42815893 -200.47462 0 380400 -200.47462 -200.47462 0.17618654 0.042080746 0.026915306 0.45956355 -200.47462 0 380500 -200.47462 -200.47462 -0.042646026 -0.033781348 -0.084316262 -0.0098404688 -200.47462 0 380600 -200.47462 -200.47462 -0.020439046 -0.0082215279 0.015128246 -0.068223855 -200.47462 0 380700 -200.47462 -200.47462 0.0020587167 0.019329615 0.00089527808 -0.014048743 -200.47462 0 380800 -200.47462 -200.47462 0.0081011375 0.011842761 0.005012621 0.0074480301 -200.47462 0 380900 -200.47462 -200.47462 0.0076219535 0.0088636321 0.0050724218 0.0089298067 -200.47462 0 381000 -200.47462 -200.47462 0.00051058622 0.0013792815 0.00078572434 -0.00063324714 -200.47462 0 381100 -200.47462 -200.47462 -2.6696846e-06 -2.7905624e-05 1.8070078e-06 1.8089562e-05 -200.47462 0 381120 -200.47462 -200.47462 -1.6649812e-08 -1.2777601e-08 -3.0119083e-08 -7.052754e-09 -200.47462 0 Loop time of 43.5728 on 1 procs for 1057 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.474168746 -200.47461682 -200.47461682 Force two-norm initial, final = 0.29594 4.34897e-08 Force max component initial, final = 0.214764 1.18555e-08 Final line search alpha, max atom move = 0.5 5.92776e-09 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.528 | 40.528 | 40.528 | 0.0 | 93.01 Neigh | 0.5727 | 0.5727 | 0.5727 | 0.0 | 1.31 Comm | 0.65608 | 0.65608 | 0.65608 | 0.0 | 1.51 Output | 0.00064397 | 0.00064397 | 0.00064397 | 0.0 | 0.00 Modify | 0.022943 | 0.022943 | 0.022943 | 0.0 | 0.05 Other | | 1.793 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74326 ave 74326 max 74326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74326 Ave neighs/atom = 640.741 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 : 381120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381120 -200.50824 -200.50824 -11.313469 53.120475 -25.382762 -61.67812 -200.50824 0 381200 -200.50883 -200.50883 -2.5220855 -4.2302943 -3.3848927 0.048930421 -200.50883 0 381300 -200.50885 -200.50885 -0.8530657 -1.7546757 -0.2843163 -0.52020512 -200.50885 0 381400 -200.50886 -200.50886 0.0116689 0.08467166 -0.16845557 0.11879061 -200.50886 0 381500 -200.50886 -200.50886 -0.017105472 0.0040614498 0.10100995 -0.15638782 -200.50886 0 381600 -200.50886 -200.50886 0.020929913 0.033641497 0.0058432331 0.023305011 -200.50886 0 381700 -200.50886 -200.50886 0.0056642632 -0.0023753901 0.010829167 0.0085390126 -200.50886 0 381800 -200.50886 -200.50886 0.0036446707 0.0011439913 0.0097758287 1.4192073e-05 -200.50886 0 381900 -200.50886 -200.50886 0.00017380974 -0.0012558451 -0.0001109282 0.0018882025 -200.50886 0 382000 -200.50886 -200.50886 -0.0015287991 -0.0044955707 -0.0028358896 0.0027450629 -200.50886 0 382100 -200.50886 -200.50886 0.00039266026 0.00046346901 0.00046040708 0.0002541047 -200.50886 0 382200 -200.50886 -200.50886 0.0020986315 0.0031581132 0.0033699726 -0.00023219115 -200.50886 0 382224 -200.50886 -200.50886 -9.620666e-05 -0.0001284986 -6.2629939e-05 -9.7491442e-05 -200.50886 0 Loop time of 46.2043 on 1 procs for 1104 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.508238134 -200.508855912 -200.508855912 Force two-norm initial, final = 0.348885 1.32151e-06 Force max component initial, final = 0.249891 5.20408e-07 Final line search alpha, max atom move = 0.5 2.60204e-07 Iterations, force evaluations = 1104 2208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.203 | 42.203 | 42.203 | 0.0 | 91.34 Neigh | 1.4918 | 1.4918 | 1.4918 | 0.0 | 3.23 Comm | 0.80088 | 0.80088 | 0.80088 | 0.0 | 1.73 Output | 0.00059009 | 0.00059009 | 0.00059009 | 0.0 | 0.00 Modify | 0.0025737 | 0.0025737 | 0.0025737 | 0.0 | 0.01 Other | | 1.705 | | | 3.69 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: 74322 ave 74322 max 74322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74322 Ave neighs/atom = 640.707 Neighbor list builds = 130 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 382224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382224 -200.54468 -200.54468 -11.933893 59.192203 -29.409056 -65.584828 -200.54468 0 382300 -200.54538 -200.54538 -2.1368172 -1.3453016 -1.8699031 -3.195247 -200.54538 0 382400 -200.54539 -200.54539 0.26001353 0.12927792 0.18006093 0.47070173 -200.54539 0 382500 -200.54539 -200.54539 -0.072599419 -0.27948989 -0.16232826 0.22401989 -200.54539 0 382600 -200.5454 -200.5454 0.16967178 0.11508291 0.20805958 0.18587285 -200.5454 0 382700 -200.5454 -200.5454 -0.064132539 -0.06878898 -0.1152709 -0.0083377424 -200.5454 0 382800 -200.5454 -200.5454 0.026944846 0.012325633 0.039697577 0.028811327 -200.5454 0 382900 -200.5454 -200.5454 -0.0020691299 -0.00039104919 0.002569739 -0.0083860795 -200.5454 0 383000 -200.5454 -200.5454 -7.9423759e-05 -9.1528212e-05 -8.5228461e-05 -6.1514605e-05 -200.5454 0 383047 -200.5454 -200.5454 3.7301039e-07 2.9638454e-07 4.4546986e-07 3.7717676e-07 -200.5454 0 Loop time of 34.0539 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 = -200.544680691 -200.545395385 -200.545395385 Force two-norm initial, final = 0.380769 2.8217e-09 Force max component initial, final = 0.265693 1.80483e-09 Final line search alpha, max atom move = 1 1.80483e-09 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.305 | 31.305 | 31.305 | 0.0 | 91.93 Neigh | 0.76882 | 0.76882 | 0.76882 | 0.0 | 2.26 Comm | 0.57855 | 0.57855 | 0.57855 | 0.0 | 1.70 Output | 0.00045204 | 0.00045204 | 0.00045204 | 0.0 | 0.00 Modify | 0.0019076 | 0.0019076 | 0.0019076 | 0.0 | 0.01 Other | | 1.399 | | | 4.11 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: 74682 ave 74682 max 74682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74682 Ave neighs/atom = 643.81 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 : 383047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383047 -200.5803 -200.5803 -11.5012 61.360282 -32.457072 -63.406811 -200.5803 0 383100 -200.58096 -200.58096 3.6036084 -2.8459063 2.7839118 10.87282 -200.58096 0 383200 -200.58099 -200.58099 -0.11432225 -0.092902814 -0.12602173 -0.12404221 -200.58099 0 383300 -200.58099 -200.58099 0.14777962 0.13108498 0.16925783 0.14299605 -200.58099 0 383400 -200.58099 -200.58099 0.0012961602 -0.042631718 0.037542721 0.0089774772 -200.58099 0 383500 -200.58099 -200.58099 -0.012772785 -0.0067894262 -0.021581433 -0.009947496 -200.58099 0 383600 -200.58099 -200.58099 -0.0024425348 -0.010804719 -0.0018320136 0.005309128 -200.58099 0 383700 -200.58099 -200.58099 0.0017002214 0.00072711672 0.010392569 -0.0060190218 -200.58099 0 383800 -200.58099 -200.58099 0.0012023389 0.0039764386 -0.00091286733 0.0005434453 -200.58099 0 383842 -200.58099 -200.58099 -0.0016317526 -0.0030901957 0.0022686967 -0.0040737588 -200.58099 0 Loop time of 32.7026 on 1 procs for 795 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.580295438 -200.580986485 -200.580986485 Force two-norm initial, final = 0.384171 2.37453e-05 Force max component initial, final = 0.256843 1.6504e-05 Final line search alpha, max atom move = 1 1.6504e-05 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.325 | 30.325 | 30.325 | 0.0 | 92.73 Neigh | 0.62363 | 0.62363 | 0.62363 | 0.0 | 1.91 Comm | 0.54447 | 0.54447 | 0.54447 | 0.0 | 1.66 Output | 0.00043511 | 0.00043511 | 0.00043511 | 0.0 | 0.00 Modify | 0.001888 | 0.001888 | 0.001888 | 0.0 | 0.01 Other | | 1.207 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74730 ave 74730 max 74730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74730 Ave neighs/atom = 644.224 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 : 383842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383842 -200.61136 -200.61136 -9.8801634 59.624382 -34.442444 -54.822428 -200.61136 0 383900 -200.61187 -200.61187 -6.4787759 -1.3925855 -9.8705313 -8.1732108 -200.61187 0 384000 -200.6119 -200.6119 0.42350104 0.90660852 0.3967474 -0.032852811 -200.6119 0 384100 -200.6119 -200.6119 -0.16594811 -0.2532222 0.048191188 -0.29281333 -200.6119 0 384200 -200.6119 -200.6119 0.56786939 0.76421211 0.51363587 0.42576018 -200.6119 0 384300 -200.6119 -200.6119 -0.082479684 -0.13171658 0.060389575 -0.17611205 -200.6119 0 384400 -200.6119 -200.6119 -0.025380854 -0.022977255 0.030444913 -0.083610219 -200.6119 0 384500 -200.6119 -200.6119 -0.0092645749 -0.024838068 -0.0065608915 0.0036052344 -200.6119 0 384600 -200.6119 -200.6119 -0.0012107201 -0.0015802909 -0.0017147387 -0.00033713075 -200.6119 0 384700 -200.6119 -200.6119 -0.0017111659 -0.0045049267 0.004796896 -0.0054254669 -200.6119 0 384800 -200.6119 -200.6119 -2.5147834e-05 -1.1952643e-06 -7.913554e-05 4.8873019e-06 -200.6119 0 384900 -200.6119 -200.6119 -1.2601579e-05 -2.0858234e-06 -2.2824042e-05 -1.2894873e-05 -200.6119 0 385000 -200.6119 -200.6119 -2.5516366e-06 -1.9706659e-06 -1.9866958e-06 -3.697548e-06 -200.6119 0 385100 -200.6119 -200.6119 -8.3034118e-08 -3.1615194e-08 -1.0417745e-07 -1.1330971e-07 -200.6119 0 385200 -200.6119 -200.6119 -3.4402364e-09 2.4860283e-09 -1.9411984e-08 6.6052467e-09 -200.6119 0 385243 -200.6119 -200.6119 1.94959e-09 5.3515051e-09 2.2822301e-09 -1.7849653e-09 -200.6119 0 Loop time of 58.5687 on 1 procs for 1401 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 = -200.611358373 -200.611902949 -200.611902949 Force two-norm initial, final = 0.359202 2.97939e-11 Force max component initial, final = 0.241495 2.16652e-11 Final line search alpha, max atom move = 1 2.16652e-11 Iterations, force evaluations = 1401 2801 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.661 | 54.661 | 54.661 | 0.0 | 93.33 Neigh | 0.90825 | 0.90825 | 0.90825 | 0.0 | 1.55 Comm | 0.83181 | 0.83181 | 0.83181 | 0.0 | 1.42 Output | 0.021178 | 0.021178 | 0.021178 | 0.0 | 0.04 Modify | 0.0032346 | 0.0032346 | 0.0032346 | 0.0 | 0.01 Other | | 2.143 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74770 ave 74770 max 74770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74770 Ave neighs/atom = 644.569 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 : 385243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385243 -200.63393 -200.63393 -7.1948655 53.328238 -35.057194 -39.855641 -200.63393 0 385300 -200.63422 -200.63422 -1.0282937 -3.2060297 0.069401437 0.051746988 -200.63422 0 385400 -200.63424 -200.63424 -0.68973876 -2.0819241 -0.53872342 0.55143121 -200.63424 0 385500 -200.63424 -200.63424 0.050801831 0.026762899 0.067031381 0.058611215 -200.63424 0 385600 -200.63424 -200.63424 -0.070580987 -0.48032877 0.36045102 -0.091865204 -200.63424 0 385700 -200.63424 -200.63424 -0.0018450488 -0.0042399614 -0.0011191906 -0.00017599436 -200.63424 0 385800 -200.63424 -200.63424 8.7664071e-06 -0.00039312151 0.00018892028 0.00023050045 -200.63424 0 385900 -200.63424 -200.63424 1.0527787e-05 -1.8987212e-05 5.1488187e-05 -9.1761454e-07 -200.63424 0 385949 -200.63424 -200.63424 4.1558153e-08 -4.2044686e-08 2.4557425e-08 1.4216172e-07 -200.63424 0 Loop time of 31.0819 on 1 procs for 706 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.633928266 -200.634242773 -200.634242773 Force two-norm initial, final = 0.306427 4.48298e-09 Force max component initial, final = 0.215976 1.16412e-09 Final line search alpha, max atom move = 0.5 5.82058e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.047 | 28.047 | 28.047 | 0.0 | 90.24 Neigh | 1.0142 | 1.0142 | 1.0142 | 0.0 | 3.26 Comm | 0.7603 | 0.7603 | 0.7603 | 0.0 | 2.45 Output | 0.020755 | 0.020755 | 0.020755 | 0.0 | 0.07 Modify | 0.022048 | 0.022048 | 0.022048 | 0.0 | 0.07 Other | | 1.218 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74770 ave 74770 max 74770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74770 Ave neighs/atom = 644.569 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 : 385949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385949 -200.64433 -200.64433 -3.246157 42.766537 -34.062982 -18.442026 -200.64433 0 386000 -200.64443 -200.64443 0.25120487 0.3117877 0.036564553 0.40526236 -200.64443 0 386100 -200.64443 -200.64443 -0.14761517 -0.2096511 -0.085901131 -0.14729328 -200.64443 0 386200 -200.64443 -200.64443 0.0070161712 -0.024128005 0.14145872 -0.096282203 -200.64443 0 386300 -200.64443 -200.64443 0.08864991 0.095248209 0.047658853 0.12304267 -200.64443 0 386400 -200.64443 -200.64443 0.025296847 0.023199121 0.001009785 0.051681635 -200.64443 0 386500 -200.64443 -200.64443 -0.0015484649 0.00043163674 0.0085133373 -0.013590369 -200.64443 0 386600 -200.64443 -200.64443 -0.0018644151 0.0039374927 -0.02568826 0.016157522 -200.64443 0 386700 -200.64443 -200.64443 0.00018975953 0.00021944756 0.00026925106 8.0579969e-05 -200.64443 0 386800 -200.64443 -200.64443 8.4337349e-06 1.1228721e-05 1.1528605e-05 2.5438789e-06 -200.64443 0 386822 -200.64443 -200.64443 3.1154536e-06 4.3348763e-06 1.8600012e-06 3.1514834e-06 -200.64443 0 Loop time of 37.6169 on 1 procs for 873 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 = -200.644326101 -200.644428626 -200.644428626 Force two-norm initial, final = 0.234202 3.1998e-08 Force max component initial, final = 0.17319 1.75495e-08 Final line search alpha, max atom move = 1 1.75495e-08 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.473 | 35.473 | 35.473 | 0.0 | 94.30 Neigh | 0.26287 | 0.26287 | 0.26287 | 0.0 | 0.70 Comm | 0.47414 | 0.47414 | 0.47414 | 0.0 | 1.26 Output | 0.00048804 | 0.00048804 | 0.00048804 | 0.0 | 0.00 Modify | 0.042934 | 0.042934 | 0.042934 | 0.0 | 0.11 Other | | 1.364 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74882 ave 74882 max 74882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74882 Ave neighs/atom = 645.534 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 : 386822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386822 -200.63978 -200.63978 1.5783695 28.563013 -31.676808 7.8489042 -200.63978 0 386900 -200.63982 -200.63982 0.020026193 -0.037329063 -0.024581313 0.12198896 -200.63982 0 387000 -200.63982 -200.63982 -0.0067981439 0.033255688 -0.018367096 -0.035283024 -200.63982 0 387100 -200.63982 -200.63982 -0.076867646 -0.13948591 -0.036075354 -0.055041679 -200.63982 0 387200 -200.63982 -200.63982 -0.00067026621 -0.0016209169 0.00030062755 -0.00069050924 -200.63982 0 387300 -200.63982 -200.63982 -7.5504287e-06 -1.0526448e-05 -8.6472334e-06 -3.4776043e-06 -200.63982 0 387400 -200.63982 -200.63982 -1.626148e-08 -2.8030344e-08 -4.5069786e-09 -1.6247116e-08 -200.63982 0 387456 -200.63982 -200.63982 -1.1663401e-07 -1.2202485e-07 -1.8804423e-07 -3.9832965e-08 -200.63982 0 Loop time of 27.1811 on 1 procs for 634 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 = -200.639779111 -200.639821554 -200.639821554 Force two-norm initial, final = 0.175859 9.24047e-10 Force max component initial, final = 0.128277 7.61652e-10 Final line search alpha, max atom move = 1 7.61652e-10 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.494 | 25.494 | 25.494 | 0.0 | 93.79 Neigh | 0.096842 | 0.096842 | 0.096842 | 0.0 | 0.36 Comm | 0.42949 | 0.42949 | 0.42949 | 0.0 | 1.58 Output | 0.00034785 | 0.00034785 | 0.00034785 | 0.0 | 0.00 Modify | 0.0015306 | 0.0015306 | 0.0015306 | 0.0 | 0.01 Other | | 1.159 | | | 4.26 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: 74914 ave 74914 max 74914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74914 Ave neighs/atom = 645.81 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 387456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387456 -200.61904 -200.61904 6.7507055 11.679461 -27.955256 36.527912 -200.61904 0 387500 -200.61926 -200.61926 0.41898144 0.29304639 0.49323056 0.47066736 -200.61926 0 387600 -200.61927 -200.61927 -0.35896228 -0.2337281 -0.90251095 0.059352217 -200.61927 0 387700 -200.61927 -200.61927 -0.2673715 -0.080741561 -0.44178089 -0.27959204 -200.61927 0 387800 -200.61927 -200.61927 -0.36170275 -0.20717576 -0.50731532 -0.37061717 -200.61927 0 387900 -200.61927 -200.61927 0.030480625 0.036753404 0.022910607 0.031777864 -200.61927 0 388000 -200.61927 -200.61927 -0.00015356995 5.0364672e-05 0.00031983271 -0.00083090722 -200.61927 0 388100 -200.61927 -200.61927 -7.022704e-05 -0.00045162187 0.00020641778 3.4522971e-05 -200.61927 0 388200 -200.61927 -200.61927 -2.8831464e-05 -5.678954e-05 -2.021355e-05 -9.4913022e-06 -200.61927 0 388300 -200.61927 -200.61927 3.8075577e-06 -1.4855684e-05 -1.5603474e-05 4.1881831e-05 -200.61927 0 388400 -200.61927 -200.61927 1.1230025e-07 4.2353965e-08 4.8586327e-08 2.4596046e-07 -200.61927 0 388500 -200.61927 -200.61927 5.9915777e-09 6.2726464e-09 3.4735606e-09 8.228526e-09 -200.61927 0 388600 -200.61927 -200.61927 -2.1810133e-10 3.396961e-09 1.1857164e-09 -5.2369814e-09 -200.61927 0 388700 -200.61927 -200.61927 5.7841706e-10 4.2285176e-10 -4.3260263e-10 1.7450021e-09 -200.61927 0 388759 -200.61927 -200.61927 3.5618852e-11 1.4305836e-11 1.0699736e-10 -1.4446639e-11 -200.61927 0 Loop time of 55.9527 on 1 procs for 1303 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 = -200.61903778 -200.619269694 -200.619269694 Force two-norm initial, final = 0.194576 7.40226e-13 Force max component initial, final = 0.147924 4.33386e-13 Final line search alpha, max atom move = 1 4.33386e-13 Iterations, force evaluations = 1303 2605 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.715 | 52.715 | 52.715 | 0.0 | 94.21 Neigh | 0.31748 | 0.31748 | 0.31748 | 0.0 | 0.57 Comm | 0.91281 | 0.91281 | 0.91281 | 0.0 | 1.63 Output | 0.0007298 | 0.0007298 | 0.0007298 | 0.0 | 0.00 Modify | 0.0031455 | 0.0031455 | 0.0031455 | 0.0 | 0.01 Other | | 2.004 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74906 ave 74906 max 74906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74906 Ave neighs/atom = 645.741 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 : 388759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388759 -200.58269 -200.58269 12.192659 -5.5513645 -23.311681 65.441022 -200.58269 0 388800 -200.58334 -200.58334 3.4601658 6.1299957 -2.76964 7.0201418 -200.58334 0 388900 -200.58337 -200.58337 -0.082059298 0.005654499 -0.06495598 -0.18687641 -200.58337 0 389000 -200.58337 -200.58337 0.012263008 -0.071782374 0.0068062688 0.10176513 -200.58337 0 389090 -200.58337 -200.58337 -0.0024256527 0.00074713981 -0.0076068952 -0.00041720261 -200.58337 0 Loop time of 14.7718 on 1 procs for 331 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 = -200.582693345 -200.583368511 -200.583368511 Force two-norm initial, final = 0.287167 5.54487e-05 Force max component initial, final = 0.265026 3.08129e-05 Final line search alpha, max atom move = 1 3.08129e-05 Iterations, force evaluations = 331 662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.987 | 12.987 | 12.987 | 0.0 | 87.92 Neigh | 0.68911 | 0.68911 | 0.68911 | 0.0 | 4.67 Comm | 0.26166 | 0.26166 | 0.26166 | 0.0 | 1.77 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.00 Modify | 0.00079703 | 0.00079703 | 0.00079703 | 0.0 | 0.01 Other | | 0.8331 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74914 ave 74914 max 74914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74914 Ave neighs/atom = 645.81 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 : 389090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389090 -200.5331 -200.5331 16.308273 -22.856552 -18.668162 90.449534 -200.5331 0 389100 -200.53405 -200.53405 3.0932694 4.9634467 2.4798146 1.836547 -200.53405 0 389200 -200.53435 -200.53435 -0.27678871 -0.3285608 -0.26071704 -0.24108829 -200.53435 0 389300 -200.53435 -200.53435 0.061779662 0.12234959 0.025377974 0.037611423 -200.53435 0 389400 -200.53435 -200.53435 -0.0092695513 -0.11060248 0.17519463 -0.092400801 -200.53435 0 389500 -200.53435 -200.53435 0.0024794334 0.015356767 0.014217509 -0.022135975 -200.53435 0 389600 -200.53435 -200.53435 -0.054375884 -0.066245961 -0.058864274 -0.038017415 -200.53435 0 389700 -200.53435 -200.53435 -0.00027263576 0.00045527531 -0.00081060891 -0.00046257368 -200.53435 0 389800 -200.53435 -200.53435 -5.0446149e-08 8.6442882e-05 2.6865282e-06 -8.9280749e-05 -200.53435 0 389900 -200.53435 -200.53435 -2.8860673e-09 -1.9213356e-08 1.4246324e-08 -3.69117e-09 -200.53435 0 390000 -200.53435 -200.53435 -1.7767736e-09 -2.2793743e-09 -1.1681802e-09 -1.8827662e-09 -200.53435 0 390100 -200.53435 -200.53435 4.1722719e-09 5.140987e-09 -1.7979668e-11 7.3938083e-09 -200.53435 0 390161 -200.53435 -200.53435 -5.2938339e-10 -5.8419783e-10 -2.0351176e-10 -8.0044058e-10 -200.53435 0 Loop time of 46.562 on 1 procs for 1071 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 = -200.533098257 -200.534352481 -200.534352481 Force two-norm initial, final = 0.392175 4.91685e-12 Force max component initial, final = 0.366346 3.24137e-12 Final line search alpha, max atom move = 1 3.24137e-12 Iterations, force evaluations = 1071 2142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.89 | 42.89 | 42.89 | 0.0 | 92.11 Neigh | 0.86321 | 0.86321 | 0.86321 | 0.0 | 1.85 Comm | 0.66108 | 0.66108 | 0.66108 | 0.0 | 1.42 Output | 0.017162 | 0.017162 | 0.017162 | 0.0 | 0.04 Modify | 0.0025833 | 0.0025833 | 0.0025833 | 0.0 | 0.01 Other | | 2.128 | | | 4.57 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: 74898 ave 74898 max 74898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74898 Ave neighs/atom = 645.672 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 : 390161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390161 -200.47382 -200.47382 19.781086 -36.931448 -13.979265 110.25397 -200.47382 0 390200 -200.4755 -200.4755 7.270772 2.735523 12.311639 6.7651537 -200.4755 0 390300 -200.47562 -200.47562 1.0449641 2.3570579 -0.98900144 1.7668358 -200.47562 0 390400 -200.47562 -200.47562 0.10305119 0.10049844 0.49732364 -0.28866852 -200.47562 0 390500 -200.47562 -200.47562 0.0056774255 -0.27850118 -0.06962444 0.3651579 -200.47562 0 390600 -200.47562 -200.47562 0.0044343734 -0.0081596736 0.0010407807 0.020422013 -200.47562 0 390700 -200.47562 -200.47562 1.3322581e-05 -3.5990141e-06 6.1642364e-05 -1.8075607e-05 -200.47562 0 390714 -200.47562 -200.47562 1.1471748e-07 1.9234859e-06 5.7457095e-07 -2.1539044e-06 -200.47562 0 Loop time of 25.1737 on 1 procs for 553 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 = -200.473819306 -200.475622973 -200.475622973 Force two-norm initial, final = 0.482496 4.06258e-08 Force max component initial, final = 0.446626 8.72324e-09 Final line search alpha, max atom move = 1 8.72324e-09 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.181 | 22.181 | 22.181 | 0.0 | 88.11 Neigh | 1.4091 | 1.4091 | 1.4091 | 0.0 | 5.60 Comm | 0.53431 | 0.53431 | 0.53431 | 0.0 | 2.12 Output | 0.00034189 | 0.00034189 | 0.00034189 | 0.0 | 0.00 Modify | 0.0017819 | 0.0017819 | 0.0017819 | 0.0 | 0.01 Other | | 1.047 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74930 ave 74930 max 74930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74930 Ave neighs/atom = 645.948 Neighbor list builds = 118 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 : 390714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390714 -200.40894 -200.40894 22.371842 -46.859561 -9.6440828 123.61917 -200.40894 0 390800 -200.41108 -200.41108 0.81978627 -7.2215202 11.201408 -1.5205287 -200.41108 0 390900 -200.41112 -200.41112 0.22129623 0.027667974 0.36082615 0.27539456 -200.41112 0 391000 -200.41112 -200.41112 -0.10819352 -0.014041606 -0.34546718 0.034928241 -200.41112 0 391100 -200.41112 -200.41112 -0.015875709 -0.013550347 -0.04025585 0.0061790689 -200.41112 0 391200 -200.41112 -200.41112 -0.0016704787 -0.0053616872 -0.00058257931 0.00093283048 -200.41112 0 391300 -200.41112 -200.41112 -0.00038013227 -0.00052772675 -0.00021412247 -0.00039854759 -200.41112 0 391400 -200.41112 -200.41112 0.00014064193 0.0011248733 -0.00038067279 -0.00032227472 -200.41112 0 391420 -200.41112 -200.41112 -5.4130071e-08 -8.1636012e-07 1.326665e-06 -6.7269513e-07 -200.41112 0 Loop time of 31.3063 on 1 procs for 706 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.408938884 -200.411122281 -200.411122281 Force two-norm initial, final = 0.545812 2.35947e-07 Force max component initial, final = 0.500859 5.97193e-08 Final line search alpha, max atom move = 0.5 2.98596e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.295 | 28.295 | 28.295 | 0.0 | 90.38 Neigh | 1.1328 | 1.1328 | 1.1328 | 0.0 | 3.62 Comm | 0.60206 | 0.60206 | 0.60206 | 0.0 | 1.92 Output | 0.0003829 | 0.0003829 | 0.0003829 | 0.0 | 0.00 Modify | 0.0016985 | 0.0016985 | 0.0016985 | 0.0 | 0.01 Other | | 1.274 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74822 ave 74822 max 74822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74822 Ave neighs/atom = 645.017 Neighbor list builds = 92 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 391420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391420 -200.34247 -200.34247 22.981851 -53.399451 -6.2541933 128.5992 -200.34247 0 391500 -200.3447 -200.3447 -1.0208352 2.1539301 -1.8537429 -3.3626928 -200.3447 0 391600 -200.34476 -200.34476 -0.19320406 -0.96862734 1.6068917 -1.2178766 -200.34476 0 391700 -200.34478 -200.34478 -0.099482543 0.063774069 0.002023187 -0.36424488 -200.34478 0 391800 -200.34478 -200.34478 0.080371619 0.10047296 -0.01449092 0.15513282 -200.34478 0 391900 -200.34478 -200.34478 0.041311154 0.10718927 -0.07548457 0.092228766 -200.34478 0 392000 -200.34478 -200.34478 0.042321812 0.15730038 0.0038536938 -0.034188634 -200.34478 0 392100 -200.34478 -200.34478 0.033477749 -0.043902616 0.044244064 0.1000918 -200.34478 0 392200 -200.34478 -200.34478 0.0036761939 0.0027252278 0.0059474049 0.0023559491 -200.34478 0 392300 -200.34478 -200.34478 -0.00045822952 -9.345014e-05 -0.00078691401 -0.00049432442 -200.34478 0 392400 -200.34478 -200.34478 1.3712478e-05 1.0775128e-05 1.3692254e-05 1.6670054e-05 -200.34478 0 392500 -200.34478 -200.34478 -2.6357096e-06 -2.5622069e-06 -2.4672465e-06 -2.8776754e-06 -200.34478 0 392600 -200.34478 -200.34478 -1.0417111e-06 -1.179051e-07 -1.4740988e-07 -2.8598183e-06 -200.34478 0 392700 -200.34478 -200.34478 3.07567e-07 1.1919944e-06 1.305757e-06 -1.5750504e-06 -200.34478 0 392800 -200.34478 -200.34478 7.9906832e-07 1.1497567e-06 1.1928635e-06 5.4584702e-08 -200.34478 0 392900 -200.34478 -200.34478 3.0884407e-08 -4.4814305e-07 4.2332173e-07 1.1747454e-07 -200.34478 0 393000 -200.34478 -200.34478 1.4203456e-10 8.2703417e-10 -4.327593e-10 3.1828826e-11 -200.34478 0 393001 -200.34478 -200.34478 -5.7622161e-09 -4.3189925e-09 -4.9890498e-09 -7.978606e-09 -200.34478 0 Loop time of 70.1218 on 1 procs for 1581 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 = -200.342473669 -200.34478039 -200.34478039 Force two-norm initial, final = 0.573757 4.21448e-11 Force max component initial, final = 0.521147 3.2326e-11 Final line search alpha, max atom move = 1 3.2326e-11 Iterations, force evaluations = 1581 3161 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.489 | 63.489 | 63.489 | 0.0 | 90.54 Neigh | 2.5812 | 2.5812 | 2.5812 | 0.0 | 3.68 Comm | 1.3934 | 1.3934 | 1.3934 | 0.0 | 1.99 Output | 0.0010931 | 0.0010931 | 0.0010931 | 0.0 | 0.00 Modify | 0.024345 | 0.024345 | 0.024345 | 0.0 | 0.03 Other | | 2.633 | | | 3.75 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: 74790 ave 74790 max 74790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74790 Ave neighs/atom = 644.741 Neighbor list builds = 213 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 393001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393001 -200.27796 -200.27796 22.776496 -55.249713 -3.6274012 127.2066 -200.27796 0 393100 -200.28013 -200.28013 -1.55621 1.8089356 -5.4315452 -1.0460204 -200.28013 0 393200 -200.28014 -200.28014 0.30278314 0.36752673 0.58903665 -0.048213959 -200.28014 0 393300 -200.28014 -200.28014 -0.89287654 -1.2524259 -1.1173767 -0.30882699 -200.28014 0 393400 -200.28015 -200.28015 0.026116297 0.040264624 0.0071943026 0.030889964 -200.28015 0 393487 -200.28015 -200.28015 -0.00017892413 0.00026441774 0.00035535187 -0.001156542 -200.28015 0 Loop time of 21.6124 on 1 procs for 486 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 = -200.277961533 -200.28014761 -200.28014761 Force two-norm initial, final = 0.570901 1.47585e-05 Force max component initial, final = 0.515621 4.687e-06 Final line search alpha, max atom move = 1 4.687e-06 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.648 | 19.648 | 19.648 | 0.0 | 90.91 Neigh | 0.84399 | 0.84399 | 0.84399 | 0.0 | 3.91 Comm | 0.37101 | 0.37101 | 0.37101 | 0.0 | 1.72 Output | 0.020659 | 0.020659 | 0.020659 | 0.0 | 0.10 Modify | 0.021468 | 0.021468 | 0.021468 | 0.0 | 0.10 Other | | 0.7069 | | | 3.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74894 ave 74894 max 74894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74894 Ave neighs/atom = 645.638 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 : 393487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393487 -200.21832 -200.21832 21.252875 -53.913415 -1.6503652 119.3224 -200.21832 0 393500 -200.21982 -200.21982 3.8644805 40.853333 -13.606889 -15.653002 -200.21982 0 393600 -200.22019 -200.22019 0.14365213 -2.1278764 0.99091298 1.5679198 -200.22019 0 393700 -200.2202 -200.2202 0.13789191 0.043510457 0.18792901 0.18223625 -200.2202 0 393800 -200.2202 -200.2202 -0.41981048 -0.26201668 -0.31325214 -0.68416263 -200.2202 0 393900 -200.2202 -200.2202 0.11259272 0.083471951 0.1409608 0.11334541 -200.2202 0 394000 -200.2202 -200.2202 0.019730067 0.012657078 0.0066619932 0.039871129 -200.2202 0 394100 -200.2202 -200.2202 0.0075402763 0.0053360915 0.0027095177 0.01457522 -200.2202 0 394152 -200.2202 -200.2202 0.0015125051 0.0013822532 0.0013023381 0.001852924 -200.2202 0 Loop time of 29.1147 on 1 procs for 665 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 = -200.218315892 -200.220196568 -200.220196568 Force two-norm initial, final = 0.538728 1.21027e-05 Force max component initial, final = 0.483773 7.51106e-06 Final line search alpha, max atom move = 1 7.51106e-06 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.655 | 26.655 | 26.655 | 0.0 | 91.55 Neigh | 0.77903 | 0.77903 | 0.77903 | 0.0 | 2.68 Comm | 0.66519 | 0.66519 | 0.66519 | 0.0 | 2.28 Output | 0.00042343 | 0.00042343 | 0.00042343 | 0.0 | 0.00 Modify | 0.021999 | 0.021999 | 0.021999 | 0.0 | 0.08 Other | | 0.9927 | | | 3.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74914 ave 74914 max 74914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74914 Ave neighs/atom = 645.81 Neighbor list builds = 68 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 394152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394152 -200.16585 -200.16585 18.533508 -49.442791 -0.52171865 105.56503 -200.16585 0 394200 -200.16725 -200.16725 -3.2099264 -1.3779266 -6.8567176 -1.395135 -200.16725 0 394300 -200.16729 -200.16729 0.30261404 0.79139932 0.27535506 -0.15891225 -200.16729 0 394400 -200.16731 -200.16731 -0.045527812 0.12784611 -0.073032459 -0.19139709 -200.16731 0 394500 -200.16731 -200.16731 -0.024156634 -0.011666311 -0.04528505 -0.01551854 -200.16731 0 394600 -200.16731 -200.16731 0.020119808 0.059733877 0.021845179 -0.021219632 -200.16731 0 394700 -200.16731 -200.16731 -0.0067633896 0.0015273684 0.0017140065 -0.023531543 -200.16731 0 394716 -200.16731 -200.16731 0.0039367986 0.011825535 0.0014168541 -0.0014319931 -200.16731 0 Loop time of 25.0615 on 1 procs for 564 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 = -200.16585004 -200.167307059 -200.167307059 Force two-norm initial, final = 0.479566 5.05618e-05 Force max component initial, final = 0.42809 4.79756e-05 Final line search alpha, max atom move = 1 4.79756e-05 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.632 | 22.632 | 22.632 | 0.0 | 90.31 Neigh | 0.94096 | 0.94096 | 0.94096 | 0.0 | 3.75 Comm | 0.5361 | 0.5361 | 0.5361 | 0.0 | 2.14 Output | 0.00033689 | 0.00033689 | 0.00033689 | 0.0 | 0.00 Modify | 0.0013888 | 0.0013888 | 0.0013888 | 0.0 | 0.01 Other | | 0.9507 | | | 3.79 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: 74834 ave 74834 max 74834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74834 Ave neighs/atom = 645.121 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 : 394716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394716 -200.12225 -200.12225 15.867671 -41.513531 0.18811492 88.928429 -200.12225 0 394800 -200.12325 -200.12325 -0.15525657 -1.0467552 0.44167124 0.13931426 -200.12325 0 394900 -200.12326 -200.12326 0.09743889 0.44080819 0.23415115 -0.38264268 -200.12326 0 395000 -200.12327 -200.12327 -0.10648835 -0.31653655 -0.0042494048 0.0013208945 -200.12327 0 395100 -200.12327 -200.12327 -0.045998585 -0.18015867 0.014767541 0.027395374 -200.12327 0 395200 -200.12327 -200.12327 -0.063470201 -0.05637261 -0.12580656 -0.0082314315 -200.12327 0 395300 -200.12327 -200.12327 -0.036827533 -0.003596266 -0.052816818 -0.054069515 -200.12327 0 395400 -200.12327 -200.12327 -0.0050166595 0.0056791223 0.0076742234 -0.028403324 -200.12327 0 395500 -200.12327 -200.12327 -0.0027775893 -0.003073665 -0.0011244516 -0.0041346512 -200.12327 0 395600 -200.12327 -200.12327 -0.0011094471 -0.0015798141 -0.0034670754 0.001718548 -200.12327 0 395700 -200.12327 -200.12327 -0.00040722706 -0.00036585298 -0.00022574548 -0.00063008273 -200.12327 0 395793 -200.12327 -200.12327 0.00052165918 0.00023090795 0.00074858295 0.00058548664 -200.12327 0 Loop time of 46.7379 on 1 procs for 1077 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 = -200.122253923 -200.123265636 -200.123265636 Force two-norm initial, final = 0.403702 4.02497e-06 Force max component initial, final = 0.360696 3.03654e-06 Final line search alpha, max atom move = 1 3.03654e-06 Iterations, force evaluations = 1077 2154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.123 | 43.123 | 43.123 | 0.0 | 92.26 Neigh | 0.82571 | 0.82571 | 0.82571 | 0.0 | 1.77 Comm | 0.68989 | 0.68989 | 0.68989 | 0.0 | 1.48 Output | 0.00054288 | 0.00054288 | 0.00054288 | 0.0 | 0.00 Modify | 0.0025747 | 0.0025747 | 0.0025747 | 0.0 | 0.01 Other | | 2.097 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74782 ave 74782 max 74782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74782 Ave neighs/atom = 644.672 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 : 395793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395793 -200.08878 -200.08878 11.718164 -33.10969 0.4242003 67.839981 -200.08878 0 395800 -200.08918 -200.08918 -1.9244729 -3.5226289 -1.4135628 -0.83722688 -200.08918 0 395900 -200.08935 -200.08935 -1.1140797 -1.3078963 -0.25921611 -1.7751268 -200.08935 0 396000 -200.08938 -200.08938 -0.016530886 -0.12818709 0.1957762 -0.11718177 -200.08938 0 396100 -200.08938 -200.08938 0.0057171689 -0.27611904 0.1256769 0.16759365 -200.08938 0 396200 -200.08938 -200.08938 0.21785936 0.089393808 0.29640715 0.26777711 -200.08938 0 396300 -200.08938 -200.08938 -0.012801703 0.058918553 -0.024154847 -0.073168815 -200.08938 0 396400 -200.08938 -200.08938 -0.00032473107 0.035522437 -0.0020695524 -0.034427078 -200.08938 0 396500 -200.08938 -200.08938 0.0015346842 0.01009902 -0.0070888651 0.0015938978 -200.08938 0 396600 -200.08938 -200.08938 -0.008660311 -0.030670985 0.014388145 -0.0096980935 -200.08938 0 396700 -200.08938 -200.08938 -0.0085370189 -0.015908547 -0.00949986 -0.00020264968 -200.08938 0 396800 -200.08938 -200.08938 0.0048112209 -0.0020546131 -0.0010644915 0.017552767 -200.08938 0 396900 -200.08938 -200.08938 0.00010128177 -0.00011360047 0.00014475011 0.00027269567 -200.08938 0 396963 -200.08938 -200.08938 -7.9039397e-07 6.3390076e-05 -6.928121e-05 3.519952e-06 -200.08938 0 Loop time of 51.2803 on 1 procs for 1170 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.088780642 -200.089376291 -200.089376291 Force two-norm initial, final = 0.310564 1.02267e-06 Force max component initial, final = 0.275205 2.81072e-07 Final line search alpha, max atom move = 0.5 1.40536e-07 Iterations, force evaluations = 1170 2340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.132 | 47.132 | 47.132 | 0.0 | 91.91 Neigh | 1.2462 | 1.2462 | 1.2462 | 0.0 | 2.43 Comm | 1.0839 | 1.0839 | 1.0839 | 0.0 | 2.11 Output | 0.02116 | 0.02116 | 0.02116 | 0.0 | 0.04 Modify | 0.0027697 | 0.0027697 | 0.0027697 | 0.0 | 0.01 Other | | 1.794 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74750 ave 74750 max 74750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74750 Ave neighs/atom = 644.397 Neighbor list builds = 108 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 396963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396963 -200.06627 -200.06627 8.0745122 -22.195333 0.48035165 45.938518 -200.06627 0 397000 -200.06652 -200.06652 1.0145947 0.5999253 1.5073745 0.93648433 -200.06652 0 397100 -200.06654 -200.06654 -0.093261053 0.42804625 -0.13227231 -0.5755571 -200.06654 0 397200 -200.06654 -200.06654 -0.24517678 -0.17873519 -0.30258649 -0.25420867 -200.06654 0 397300 -200.06654 -200.06654 -0.066865388 -0.073944178 0.040198182 -0.16685017 -200.06654 0 397400 -200.06654 -200.06654 0.0070371561 0.024541936 0.017194069 -0.020624536 -200.06654 0 397500 -200.06654 -200.06654 -0.040761851 -0.0033790841 -0.03120467 -0.0877018 -200.06654 0 397600 -200.06654 -200.06654 0.00019179005 -0.032577225 -0.027374813 0.060527407 -200.06654 0 397700 -200.06654 -200.06654 0.0035529249 0.0034419699 0.0046353477 0.0025814572 -200.06654 0 397800 -200.06654 -200.06654 -0.0022501242 -0.0022451052 -0.0024702827 -0.0020349846 -200.06654 0 397900 -200.06654 -200.06654 0.00025887494 -0.00084847207 -3.861746e-06 0.0016289586 -200.06654 0 398000 -200.06654 -200.06654 -0.00012401899 -9.039221e-05 -6.5838304e-05 -0.00021582646 -200.06654 0 398068 -200.06654 -200.06654 -2.9534909e-07 -3.2893472e-06 2.8510764e-06 -4.4777652e-07 -200.06654 0 Loop time of 47.8303 on 1 procs for 1105 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.066265869 -200.066539414 -200.066539414 Force two-norm initial, final = 0.209928 5.72047e-08 Force max component initial, final = 0.186382 1.53369e-08 Final line search alpha, max atom move = 0.5 7.66846e-09 Iterations, force evaluations = 1105 2210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.69 | 44.69 | 44.69 | 0.0 | 93.44 Neigh | 0.58735 | 0.58735 | 0.58735 | 0.0 | 1.23 Comm | 0.77563 | 0.77563 | 0.77563 | 0.0 | 1.62 Output | 0.00063205 | 0.00063205 | 0.00063205 | 0.0 | 0.00 Modify | 0.0027645 | 0.0027645 | 0.0027645 | 0.0 | 0.01 Other | | 1.774 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74710 ave 74710 max 74710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74710 Ave neighs/atom = 644.052 Neighbor list builds = 48 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 398068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398068 -200.05522 -200.05522 3.6904337 -11.339618 0.23170482 22.179214 -200.05522 0 398100 -200.05529 -200.05529 0.2300124 0.26064517 0.41417134 0.015220686 -200.05529 0 398200 -200.05529 -200.05529 0.48427418 0.10340328 0.7178155 0.63160377 -200.05529 0 398300 -200.05529 -200.05529 -0.04878408 -0.04252848 -0.027206722 -0.076617037 -200.05529 0 398400 -200.05529 -200.05529 0.10791001 0.1483379 0.098791082 0.076601045 -200.05529 0 398500 -200.05529 -200.05529 -0.0026813215 -0.008898763 -0.005145547 0.0060003454 -200.05529 0 398600 -200.05529 -200.05529 -8.5610477e-05 0.0010692467 -0.00045544858 -0.00087062959 -200.05529 0 398700 -200.05529 -200.05529 5.6926476e-05 1.460248e-05 5.3932654e-05 0.00010224429 -200.05529 0 398800 -200.05529 -200.05529 -1.3158944e-05 -1.412454e-05 -1.3991034e-05 -1.1361257e-05 -200.05529 0 398843 -200.05529 -200.05529 -7.6383301e-10 -1.1865542e-08 -2.8149047e-09 1.2388948e-08 -200.05529 0 Loop time of 33.2373 on 1 procs for 775 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.055223794 -200.05529349 -200.05529349 Force two-norm initial, final = 0.102604 1.70541e-09 Force max component initial, final = 0.0899928 3.84202e-10 Final line search alpha, max atom move = 0.5 1.92101e-10 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.125 | 31.125 | 31.125 | 0.0 | 93.65 Neigh | 0.26462 | 0.26462 | 0.26462 | 0.0 | 0.80 Comm | 0.51158 | 0.51158 | 0.51158 | 0.0 | 1.54 Output | 0.0004251 | 0.0004251 | 0.0004251 | 0.0 | 0.00 Modify | 0.0018418 | 0.0018418 | 0.0018418 | 0.0 | 0.01 Other | | 1.334 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9378 ave 9378 max 9378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74686 ave 74686 max 74686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74686 Ave neighs/atom = 643.845 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 : 398843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398843 -200.0559 -200.0559 -0.23122485 0.55093258 0.030710025 -1.2753172 -200.0559 0 398900 -200.05591 -200.05591 0.034666031 0.26334332 0.0086213125 -0.16796654 -200.05591 0 399000 -200.05591 -200.05591 -0.14532381 -0.22671607 -0.01978254 -0.18947283 -200.05591 0 399100 -200.05591 -200.05591 -0.078003084 -0.24840967 -0.0012052788 0.015605701 -200.05591 0 399200 -200.05591 -200.05591 -0.015681959 -0.028697272 -0.028400863 0.010052258 -200.05591 0 399300 -200.05591 -200.05591 -0.0068332982 -0.0021840371 -0.013837914 -0.0044779435 -200.05591 0 399400 -200.05591 -200.05591 0.0025066538 0.0018240667 0.007268803 -0.0015729082 -200.05591 0 399500 -200.05591 -200.05591 0.0011889397 0.0025074741 0.0025145924 -0.0014552475 -200.05591 0 399600 -200.05591 -200.05591 -0.0002911557 -0.00082631948 -0.00081798157 0.00077083396 -200.05591 0 399700 -200.05591 -200.05591 -1.5460967e-05 -2.268087e-05 -1.677488e-05 -6.9271519e-06 -200.05591 0 399800 -200.05591 -200.05591 -5.5084885e-05 -0.00032725952 4.1786408e-05 0.00012021846 -200.05591 0 399889 -200.05591 -200.05591 3.0206134e-05 0.00013141941 2.9741983e-05 -7.0542994e-05 -200.05591 0 Loop time of 44.632 on 1 procs for 1046 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 = -200.055899648 -200.05590548 -200.05590548 Force two-norm initial, final = 0.00760837 6.83847e-07 Force max component initial, final = 0.00517486 5.33259e-07 Final line search alpha, max atom move = 1 5.33259e-07 Iterations, force evaluations = 1046 2092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.827 | 41.827 | 41.827 | 0.0 | 93.71 Neigh | 0.068614 | 0.068614 | 0.068614 | 0.0 | 0.15 Comm | 0.82752 | 0.82752 | 0.82752 | 0.0 | 1.85 Output | 0.00056386 | 0.00056386 | 0.00056386 | 0.0 | 0.00 Modify | 0.043284 | 0.043284 | 0.043284 | 0.0 | 0.10 Other | | 1.865 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74654 ave 74654 max 74654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74654 Ave neighs/atom = 643.569 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 399889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399889 -200.06828 -200.06828 -4.4338966 11.900464 -0.21348683 -24.988667 -200.06828 0 399900 -200.06834 -200.06834 -0.65726648 0.76370664 -1.3208002 -1.4147059 -200.06834 0 400000 -200.06836 -200.06836 -0.17493609 -0.27875875 -0.17738722 -0.068662302 -200.06836 0 400100 -200.06836 -200.06836 0.022177516 0.069737484 -0.00015574023 -0.0030491961 -200.06836 0 400200 -200.06836 -200.06836 0.032557909 0.00097075574 -0.062086484 0.15878945 -200.06836 0 400300 -200.06836 -200.06836 0.018703782 0.011159287 0.0069661151 0.037985945 -200.06836 0 400329 -200.06836 -200.06836 -0.00898034 -0.011792607 -0.011706591 -0.0034418223 -200.06836 0 Loop time of 19.0775 on 1 procs for 440 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 = -200.068278544 -200.068363034 -200.068363034 Force two-norm initial, final = 0.113934 8.31718e-05 Force max component initial, final = 0.101396 4.7846e-05 Final line search alpha, max atom move = 1 4.7846e-05 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.904 | 17.904 | 17.904 | 0.0 | 93.85 Neigh | 0.28954 | 0.28954 | 0.28954 | 0.0 | 1.52 Comm | 0.21635 | 0.21635 | 0.21635 | 0.0 | 1.13 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.00 Modify | 0.041804 | 0.041804 | 0.041804 | 0.0 | 0.22 Other | | 0.6253 | | | 3.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74690 ave 74690 max 74690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74690 Ave neighs/atom = 643.879 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 : 400329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400329 -200.09208 -200.09208 -8.2200039 23.096162 -0.37989388 -47.37628 -200.09208 0 400400 -200.09237 -200.09237 0.58579724 0.36422292 1.3979116 -0.0047428106 -200.09237 0 400500 -200.09238 -200.09238 -0.042185226 -0.12896442 -0.23509919 0.23750793 -200.09238 0 400600 -200.09238 -200.09238 0.11628983 0.23076708 0.14535822 -0.027255824 -200.09238 0 400700 -200.09238 -200.09238 -0.025351794 0.0056852051 -0.029727023 -0.052013563 -200.09238 0 400800 -200.09238 -200.09238 -0.0045916412 0.076479863 -0.0042075383 -0.086047249 -200.09238 0 400900 -200.09238 -200.09238 0.031568465 0.030707106 0.021192051 0.042806236 -200.09238 0 401000 -200.09238 -200.09238 -0.0095984077 -0.0034749256 -0.0041014546 -0.021218843 -200.09238 0 401100 -200.09238 -200.09238 0.025715815 0.031842116 0.02754323 0.017762097 -200.09238 0 401200 -200.09238 -200.09238 -0.0020116594 -0.0017199679 -0.0019554428 -0.0023595673 -200.09238 0 401289 -200.09238 -200.09238 -6.3163135e-05 -0.00041213357 -0.00031737072 0.00054001489 -200.09238 0 Loop time of 41.2628 on 1 procs for 960 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 = -200.092082166 -200.092378822 -200.092378822 Force two-norm initial, final = 0.216831 3.65363e-06 Force max component initial, final = 0.192229 2.19125e-06 Final line search alpha, max atom move = 1 2.19125e-06 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.63 | 38.63 | 38.63 | 0.0 | 93.62 Neigh | 0.5086 | 0.5086 | 0.5086 | 0.0 | 1.23 Comm | 0.70854 | 0.70854 | 0.70854 | 0.0 | 1.72 Output | 0.00073695 | 0.00073695 | 0.00073695 | 0.0 | 0.00 Modify | 0.0028293 | 0.0028293 | 0.0028293 | 0.0 | 0.01 Other | | 1.412 | | | 3.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74710 ave 74710 max 74710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74710 Ave neighs/atom = 644.052 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 401289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401289 -200.12677 -200.12677 -12.011226 32.552898 -0.37458635 -68.21199 -200.12677 0 401300 -200.1272 -200.1272 -2.808446 -7.0611437 -2.2281428 0.86394867 -200.1272 0 401400 -200.12736 -200.12736 -0.64690197 -3.2462945 -1.2310661 2.5366547 -200.12736 0 401500 -200.12739 -200.12739 0.37737603 0.28234557 0.26939765 0.58038486 -200.12739 0 401600 -200.12739 -200.12739 0.17042997 0.55828532 0.1553985 -0.2023939 -200.12739 0 401700 -200.12739 -200.12739 -0.075534731 0.089737821 0.0030210122 -0.31936303 -200.12739 0 401800 -200.12739 -200.12739 -0.037650373 0.0045784151 -0.027737111 -0.089792424 -200.12739 0 401900 -200.12739 -200.12739 0.0011685069 0.014875796 -0.079236852 0.067866577 -200.12739 0 402000 -200.12739 -200.12739 -0.012309599 -0.024794777 -0.037153569 0.025019548 -200.12739 0 402100 -200.12739 -200.12739 -0.013235765 0.010218963 -0.027132335 -0.022793925 -200.12739 0 402200 -200.12739 -200.12739 -0.014055508 -0.014800334 -0.01428546 -0.013080729 -200.12739 0 402300 -200.12739 -200.12739 0.007116356 -0.0010402498 0.010511699 0.011877619 -200.12739 0 402400 -200.12739 -200.12739 0.0099924412 0.0094449145 0.0078293839 0.012703025 -200.12739 0 402500 -200.12739 -200.12739 0.0010705889 -0.002324018 -0.0029054107 0.0084411955 -200.12739 0 402600 -200.12739 -200.12739 -0.00018595646 0.00069271419 0.0014695208 -0.0027201043 -200.12739 0 402700 -200.12739 -200.12739 0.0021460551 0.0034173756 0.0016381583 0.0013826313 -200.12739 0 402800 -200.12739 -200.12739 -0.00015849004 0.00019942193 0.0010076548 -0.0016825468 -200.12739 0 402900 -200.12739 -200.12739 -5.6887684e-05 -9.4910291e-05 -4.2645515e-05 -3.3107247e-05 -200.12739 0 403000 -200.12739 -200.12739 -9.9783803e-05 -7.3473849e-05 -0.00013794471 -8.7932845e-05 -200.12739 0 403100 -200.12739 -200.12739 8.2420625e-07 -6.4056543e-06 -4.270864e-07 9.3053594e-06 -200.12739 0 403200 -200.12739 -200.12739 -6.2217436e-07 -5.4178828e-07 -1.411259e-07 -1.1836089e-06 -200.12739 0 403205 -200.12739 -200.12739 -8.5100917e-08 -7.5538094e-07 4.320333e-07 6.8044883e-08 -200.12739 0 Loop time of 81.8122 on 1 procs for 1916 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 = -200.126769617 -200.127390048 -200.127390048 Force two-norm initial, final = 0.310944 5.30642e-09 Force max component initial, final = 0.276746 3.06383e-09 Final line search alpha, max atom move = 1 3.06383e-09 Iterations, force evaluations = 1916 3831 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.268 | 75.268 | 75.268 | 0.0 | 92.00 Neigh | 1.691 | 1.691 | 1.691 | 0.0 | 2.07 Comm | 1.2383 | 1.2383 | 1.2383 | 0.0 | 1.51 Output | 0.0010564 | 0.0010564 | 0.0010564 | 0.0 | 0.00 Modify | 0.024977 | 0.024977 | 0.024977 | 0.0 | 0.03 Other | | 3.589 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74818 ave 74818 max 74818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74818 Ave neighs/atom = 644.983 Neighbor list builds = 140 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 403205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403205 -200.17143 -200.17143 -15.379729 40.860318 0.11742686 -87.11693 -200.17143 0 403300 -200.17244 -200.17244 -0.18183529 -0.42517635 -0.4445067 0.32417719 -200.17244 0 403400 -200.17245 -200.17245 -0.08715679 -0.40946308 0.60591413 -0.45792141 -200.17245 0 403500 -200.17245 -200.17245 -0.1471879 -0.27933894 -0.2765531 0.11432833 -200.17245 0 403600 -200.17245 -200.17245 0.013215136 -0.040615461 -0.053938145 0.13419901 -200.17245 0 403700 -200.17245 -200.17245 -0.0020372831 -0.022174819 0.0082386536 0.0078243166 -200.17245 0 403800 -200.17245 -200.17245 0.0128023 0.014752594 0.019021786 0.0046325181 -200.17245 0 403900 -200.17245 -200.17245 0.0023412495 0.0053816093 0.002905892 -0.0012637527 -200.17245 0 404000 -200.17245 -200.17245 4.6489629e-05 -1.5680257e-05 0.00011000496 4.5144188e-05 -200.17245 0 404100 -200.17245 -200.17245 -9.0734551e-07 -8.4348161e-07 -8.3412002e-07 -1.0444349e-06 -200.17245 0 404200 -200.17245 -200.17245 -8.9646534e-10 -3.0684647e-09 4.0330199e-09 -3.6539513e-09 -200.17245 0 404300 -200.17245 -200.17245 -3.555212e-09 1.0501378e-09 -4.8960096e-09 -6.8197643e-09 -200.17245 0 404303 -200.17245 -200.17245 -2.5776071e-10 -6.0024756e-10 2.1631277e-10 -3.8934735e-10 -200.17245 0 Loop time of 45.2376 on 1 procs for 1098 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.171429187 -200.172451949 -200.172451949 Force two-norm initial, final = 0.395831 4.08552e-12 Force max component initial, final = 0.353399 2.43409e-12 Final line search alpha, max atom move = 1 2.43409e-12 Iterations, force evaluations = 1098 2196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.934 | 41.934 | 41.934 | 0.0 | 92.70 Neigh | 1.0066 | 1.0066 | 1.0066 | 0.0 | 2.23 Comm | 0.62218 | 0.62218 | 0.62218 | 0.0 | 1.38 Output | 0.00059104 | 0.00059104 | 0.00059104 | 0.0 | 0.00 Modify | 0.0026078 | 0.0026078 | 0.0026078 | 0.0 | 0.01 Other | | 1.671 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74862 ave 74862 max 74862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74862 Ave neighs/atom = 645.362 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 : 404303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404303 -200.22476 -200.22476 -18.07255 47.591529 0.55458797 -102.36377 -200.22476 0 404400 -200.22614 -200.22614 -10.943677 -11.086286 -16.378589 -5.3661557 -200.22614 0 404500 -200.2262 -200.2262 0.0368656 0.13516612 0.14879935 -0.17336866 -200.2262 0 404600 -200.2262 -200.2262 -0.068069648 -0.010790839 -0.059223727 -0.13419438 -200.2262 0 404700 -200.2262 -200.2262 -0.019273869 -0.020466381 -0.056066529 0.018711302 -200.2262 0 404800 -200.2262 -200.2262 0.00043542506 -0.001052501 -0.0049827502 0.0073415264 -200.2262 0 404900 -200.2262 -200.2262 -0.00080703884 -0.0015040266 -0.003896043 0.0029789531 -200.2262 0 404976 -200.2262 -200.2262 -0.00046952976 -0.00057865433 -0.00041209277 -0.00041784219 -200.2262 0 Loop time of 28.8823 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 = -200.224757176 -200.226204532 -200.226204532 Force two-norm initial, final = 0.464419 3.80033e-06 Force max component initial, final = 0.415181 2.34597e-06 Final line search alpha, max atom move = 1 2.34597e-06 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.66 | 25.66 | 25.66 | 0.0 | 88.84 Neigh | 1.683 | 1.683 | 1.683 | 0.0 | 5.83 Comm | 0.4834 | 0.4834 | 0.4834 | 0.0 | 1.67 Output | 0.016675 | 0.016675 | 0.016675 | 0.0 | 0.06 Modify | 0.0015843 | 0.0015843 | 0.0015843 | 0.0 | 0.01 Other | | 1.038 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74902 ave 74902 max 74902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74902 Ave neighs/atom = 645.707 Neighbor list builds = 142 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 404976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404976 -200.28495 -200.28495 -20.354724 51.33519 1.9331011 -114.33246 -200.28495 0 405000 -200.28654 -200.28654 -0.81331989 1.0109395 -0.3761319 -3.0747672 -200.28654 0 405100 -200.28678 -200.28678 0.4360725 3.5738744 -2.2223057 -0.043351161 -200.28678 0 405200 -200.28679 -200.28679 0.018023963 0.075892835 0.0063951531 -0.028216099 -200.28679 0 405300 -200.28679 -200.28679 0.034795266 0.068675231 -0.040389224 0.07609979 -200.28679 0 405400 -200.28679 -200.28679 -0.0094126 -0.015376368 0.0057345254 -0.018595958 -200.28679 0 405500 -200.28679 -200.28679 0.00073595926 -0.00036040842 0.0015537562 0.00101453 -200.28679 0 405600 -200.28679 -200.28679 0.0021758939 -2.9054951e-05 0.0008734327 0.005683304 -200.28679 0 405672 -200.28679 -200.28679 0.0020163822 0.0070228711 0.0033800524 -0.0043537771 -200.28679 0 Loop time of 29.3846 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 = -200.284952276 -200.2867893 -200.2867893 Force two-norm initial, final = 0.515675 3.81301e-05 Force max component initial, final = 0.463632 2.84648e-05 Final line search alpha, max atom move = 1 2.84648e-05 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.155 | 26.155 | 26.155 | 0.0 | 89.01 Neigh | 1.3965 | 1.3965 | 1.3965 | 0.0 | 4.75 Comm | 0.59252 | 0.59252 | 0.59252 | 0.0 | 2.02 Output | 0.021277 | 0.021277 | 0.021277 | 0.0 | 0.07 Modify | 0.0016246 | 0.0016246 | 0.0016246 | 0.0 | 0.01 Other | | 1.218 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74922 ave 74922 max 74922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74922 Ave neighs/atom = 645.879 Neighbor list builds = 118 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 : 405672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405672 -200.34966 -200.34966 -21.618988 52.328625 3.6105976 -120.79619 -200.34966 0 405700 -200.35156 -200.35156 -4.2465504 -6.2221169 -14.493252 7.975718 -200.35156 0 405800 -200.35177 -200.35177 -0.31685748 -0.18874428 0.027099823 -0.78892799 -200.35177 0 405900 -200.35177 -200.35177 -0.26815379 -0.66136249 -0.24291561 0.099816742 -200.35177 0 406000 -200.35177 -200.35177 -0.1967099 -0.2500526 -0.082061928 -0.25801518 -200.35177 0 406100 -200.35177 -200.35177 0.019839146 0.087577473 -0.11084369 0.082783655 -200.35177 0 406200 -200.35177 -200.35177 0.00044863956 0.006410227 -0.00047750303 -0.0045868053 -200.35177 0 406300 -200.35177 -200.35177 -0.0011326516 0.00032806873 -0.0018374494 -0.001888574 -200.35177 0 406383 -200.35177 -200.35177 -3.2255126e-08 -5.0377203e-07 5.8946758e-07 -1.8246093e-07 -200.35177 0 Loop time of 29.2884 on 1 procs for 711 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.349659604 -200.351771279 -200.351771279 Force two-norm initial, final = 0.541912 6.87539e-08 Force max component initial, final = 0.489737 1.90488e-08 Final line search alpha, max atom move = 0.5 9.5244e-09 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.651 | 26.651 | 26.651 | 0.0 | 91.00 Neigh | 0.74214 | 0.74214 | 0.74214 | 0.0 | 2.53 Comm | 0.57896 | 0.57896 | 0.57896 | 0.0 | 1.98 Output | 0.0003612 | 0.0003612 | 0.0003612 | 0.0 | 0.00 Modify | 0.021974 | 0.021974 | 0.021974 | 0.0 | 0.08 Other | | 1.294 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74782 ave 74782 max 74782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74782 Ave neighs/atom = 644.672 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 : 406383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406383 -200.4159 -200.4159 -21.771144 49.84913 6.2709419 -121.4335 -200.4159 0 406400 -200.41773 -200.41773 -0.66345626 -1.8031161 -0.19219622 0.0049435796 -200.41773 0 406500 -200.41809 -200.41809 0.072990857 0.83898137 -1.9925664 1.3725576 -200.41809 0 406600 -200.4181 -200.4181 0.51000632 0.36178066 0.52594811 0.6422902 -200.4181 0 406700 -200.4181 -200.4181 -0.004628323 0.12930166 -0.25750867 0.11432204 -200.4181 0 406800 -200.4181 -200.4181 0.017161242 0.0056097089 0.052369315 -0.0064952982 -200.4181 0 406900 -200.4181 -200.4181 -0.070260826 -0.0058654484 -0.055863744 -0.14905328 -200.4181 0 407000 -200.4181 -200.4181 -0.014477871 -0.013591976 -0.0067572411 -0.023084395 -200.4181 0 407100 -200.4181 -200.4181 0.0010912843 0.0090327757 0.023110038 -0.02886896 -200.4181 0 407200 -200.4181 -200.4181 2.123154e-06 -7.9661507e-06 -8.2856827e-05 9.7192439e-05 -200.4181 0 407300 -200.4181 -200.4181 -2.7374005e-07 -3.0954343e-07 -3.2108842e-07 -1.905883e-07 -200.4181 0 407400 -200.4181 -200.4181 1.1826442e-09 8.5956151e-09 -5.5449988e-09 4.9731623e-10 -200.4181 0 407500 -200.4181 -200.4181 -7.7200256e-10 1.9710064e-09 -2.7297294e-09 -1.5572846e-09 -200.4181 0 407526 -200.4181 -200.4181 -1.6149297e-10 -4.4806298e-11 1.697696e-10 -6.094422e-10 -200.4181 0 Loop time of 46.8719 on 1 procs for 1143 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.415904518 -200.418103216 -200.418103216 Force two-norm initial, final = 0.540938 2.82941e-12 Force max component initial, final = 0.492207 2.47081e-12 Final line search alpha, max atom move = 1 2.47081e-12 Iterations, force evaluations = 1143 2286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.386 | 43.386 | 43.386 | 0.0 | 92.56 Neigh | 0.83562 | 0.83562 | 0.83562 | 0.0 | 1.78 Comm | 0.85884 | 0.85884 | 0.85884 | 0.0 | 1.83 Output | 0.00065923 | 0.00065923 | 0.00065923 | 0.0 | 0.00 Modify | 0.023093 | 0.023093 | 0.023093 | 0.0 | 0.05 Other | | 1.768 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9353 ave 9353 max 9353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74886 ave 74886 max 74886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74886 Ave neighs/atom = 645.569 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 : 407526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407526 -200.48014 -200.48014 -20.969686 43.514605 9.619523 -116.04319 -200.48014 0 407600 -200.48217 -200.48217 3.0516071 -0.11051635 9.7149595 -0.44962191 -200.48217 0 407700 -200.4822 -200.4822 -0.66609781 0.26615164 -0.085244274 -2.1792008 -200.4822 0 407800 -200.4822 -200.4822 -0.084308787 -0.11050686 -0.11495372 -0.027465785 -200.4822 0 407900 -200.4822 -200.4822 -0.035115001 0.014461258 0.033089893 -0.15289616 -200.4822 0 408000 -200.4822 -200.4822 -0.015015446 -0.04340067 0.011086872 -0.012732541 -200.4822 0 408100 -200.4822 -200.4822 -0.029310271 -0.011032087 -0.048415251 -0.028483476 -200.4822 0 408159 -200.4822 -200.4822 -0.0048792761 -0.0057516049 -0.0052066717 -0.0036795518 -200.4822 0 Loop time of 26.383 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 = -200.480135429 -200.482197008 -200.482197008 Force two-norm initial, final = 0.511844 4.41477e-05 Force max component initial, final = 0.470253 2.32965e-05 Final line search alpha, max atom move = 1 2.32965e-05 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.949 | 23.949 | 23.949 | 0.0 | 90.78 Neigh | 0.91393 | 0.91393 | 0.91393 | 0.0 | 3.46 Comm | 0.51935 | 0.51935 | 0.51935 | 0.0 | 1.97 Output | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.00 Modify | 0.0014575 | 0.0014575 | 0.0014575 | 0.0 | 0.01 Other | | 0.9986 | | | 3.78 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: 74866 ave 74866 max 74866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74866 Ave neighs/atom = 645.397 Neighbor list builds = 83 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 408159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408159 -200.5384 -200.5384 -18.527922 33.908176 13.908461 -103.4004 -200.5384 0 408200 -200.53993 -200.53993 1.3798888 -13.370836 10.374133 7.1363688 -200.53993 0 408300 -200.54009 -200.54009 0.90074889 -0.31879025 0.76787357 2.2531634 -200.54009 0 408400 -200.54009 -200.54009 0.16629861 0.047311707 -0.083504742 0.53508888 -200.54009 0 408500 -200.54009 -200.54009 -0.39204523 -0.3042323 -0.2711306 -0.60077279 -200.54009 0 408600 -200.54009 -200.54009 -0.015129681 -0.031452032 -0.0066669027 -0.007270108 -200.54009 0 408700 -200.54009 -200.54009 0.034051958 0.085484988 0.028025031 -0.011354144 -200.54009 0 408800 -200.54009 -200.54009 -0.00011058236 -0.0015650627 -0.0010887563 0.0023220719 -200.54009 0 408900 -200.54009 -200.54009 -2.6936806e-07 4.1962025e-05 -2.987726e-05 -1.289287e-05 -200.54009 0 409000 -200.54009 -200.54009 -2.5409515e-09 -2.0193745e-08 4.5628869e-08 -3.3057979e-08 -200.54009 0 409010 -200.54009 -200.54009 1.4027399e-07 2.2751897e-07 8.9740331e-08 1.0356265e-07 -200.54009 0 Loop time of 35.1252 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 = -200.538404467 -200.540089191 -200.540089191 Force two-norm initial, final = 0.45194 1.20808e-09 Force max component initial, final = 0.418931 9.21424e-10 Final line search alpha, max atom move = 1 9.21424e-10 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.429 | 32.429 | 32.429 | 0.0 | 92.33 Neigh | 0.86129 | 0.86129 | 0.86129 | 0.0 | 2.45 Comm | 0.64828 | 0.64828 | 0.64828 | 0.0 | 1.85 Output | 0.00050807 | 0.00050807 | 0.00050807 | 0.0 | 0.00 Modify | 0.0020349 | 0.0020349 | 0.0020349 | 0.0 | 0.01 Other | | 1.184 | | | 3.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74862 ave 74862 max 74862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74862 Ave neighs/atom = 645.362 Neighbor list builds = 79 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 409010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409010 -200.58672 -200.58672 -15.660619 20.174929 18.11419 -85.270977 -200.58672 0 409100 -200.58785 -200.58785 -1.1498888 -2.1488977 -1.1559843 -0.14478436 -200.58785 0 409200 -200.58787 -200.58787 0.040058671 -0.26259989 1.1042096 -0.72143369 -200.58787 0 409300 -200.58787 -200.58787 0.15028859 0.29428817 0.79081714 -0.63423954 -200.58787 0 409400 -200.58788 -200.58788 0.13202185 0.22349601 0.055766766 0.11680279 -200.58788 0 409500 -200.58788 -200.58788 0.0063892248 0.0032402434 0.0046829663 0.011244465 -200.58788 0 409600 -200.58788 -200.58788 0.016991927 0.01344415 0.016428557 0.021103073 -200.58788 0 409700 -200.58788 -200.58788 -4.0905678e-06 0.00041188654 4.3196037e-05 -0.00046735428 -200.58788 0 409800 -200.58788 -200.58788 0.00018655137 0.00018403832 0.00014371479 0.000231901 -200.58788 0 409836 -200.58788 -200.58788 -2.5945113e-06 -7.0529124e-06 2.3094508e-06 -3.0400722e-06 -200.58788 0 Loop time of 34.1415 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 = linesearch alpha is zero Energy initial, next-to-last, final = -200.586720359 -200.587877793 -200.587877793 Force two-norm initial, final = 0.368725 8.0557e-08 Force max component initial, final = 0.345416 2.85615e-08 Final line search alpha, max atom move = 0.5 1.42807e-08 Iterations, force evaluations = 826 1651 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.303 | 31.303 | 31.303 | 0.0 | 91.69 Neigh | 1.0108 | 1.0108 | 1.0108 | 0.0 | 2.96 Comm | 0.37238 | 0.37238 | 0.37238 | 0.0 | 1.09 Output | 0.00043988 | 0.00043988 | 0.00043988 | 0.0 | 0.00 Modify | 0.018231 | 0.018231 | 0.018231 | 0.0 | 0.05 Other | | 1.436 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74878 ave 74878 max 74878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74878 Ave neighs/atom = 645.5 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 : 409836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409836 -200.62163 -200.62163 -11.345523 3.9006071 22.933193 -60.870368 -200.62163 0 409900 -200.6222 -200.6222 -0.10280554 0.93870563 1.2408678 -2.4879901 -200.6222 0 410000 -200.62224 -200.62224 -0.23287952 0.09093912 -0.62058836 -0.16898933 -200.62224 0 410100 -200.62224 -200.62224 -0.19892168 -0.057347876 -0.35036338 -0.18905378 -200.62224 0 410200 -200.62224 -200.62224 -0.0011705858 -0.0070769953 0.0071238779 -0.00355864 -200.62224 0 410300 -200.62224 -200.62224 0.0013991469 0.0004765797 -0.0013715886 0.0050924496 -200.62224 0 410400 -200.62224 -200.62224 0.00019785759 -0.0001751373 0.0010892432 -0.00032053311 -200.62224 0 410500 -200.62224 -200.62224 7.1218166e-05 7.3094687e-05 8.7889915e-05 5.2669895e-05 -200.62224 0 410600 -200.62224 -200.62224 -5.0026497e-06 -6.4973255e-06 -1.5920676e-06 -6.918556e-06 -200.62224 0 410700 -200.62224 -200.62224 -6.8475273e-07 1.1923217e-06 -1.5619626e-06 -1.6846173e-06 -200.62224 0 410800 -200.62224 -200.62224 -2.3369533e-07 1.2023482e-07 -8.0889986e-07 -1.242095e-08 -200.62224 0 410855 -200.62224 -200.62224 6.5039564e-08 1.5077657e-07 1.2612735e-07 -8.178522e-08 -200.62224 0 Loop time of 42.247 on 1 procs for 1019 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.621634827 -200.622242501 -200.622242501 Force two-norm initial, final = 0.268439 1.079e-09 Force max component initial, final = 0.246538 6.10585e-10 Final line search alpha, max atom move = 1 6.10585e-10 Iterations, force evaluations = 1019 2037 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.757 | 38.757 | 38.757 | 0.0 | 91.74 Neigh | 1.1995 | 1.1995 | 1.1995 | 0.0 | 2.84 Comm | 0.63317 | 0.63317 | 0.63317 | 0.0 | 1.50 Output | 0.016906 | 0.016906 | 0.016906 | 0.0 | 0.04 Modify | 0.0024004 | 0.0024004 | 0.0024004 | 0.0 | 0.01 Other | | 1.638 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74858 ave 74858 max 74858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74858 Ave neighs/atom = 645.328 Neighbor list builds = 111 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 : 410855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410855 -200.64092 -200.64092 -6.1398523 -13.232167 27.91856 -33.10595 -200.64092 0 410900 -200.6411 -200.6411 1.3809143 0.95589196 2.4819033 0.70494776 -200.6411 0 411000 -200.64111 -200.64111 1.4311693 0.5288476 1.9814957 1.7831646 -200.64111 0 411100 -200.64112 -200.64112 -0.41445821 -0.53685845 -0.22556372 -0.48095245 -200.64112 0 411200 -200.64112 -200.64112 0.13124761 -0.27423509 0.14723638 0.52074155 -200.64112 0 411300 -200.64112 -200.64112 0.0038043285 -0.025252768 -0.0068733296 0.043539083 -200.64112 0 411400 -200.64112 -200.64112 -0.0002292719 -0.0016274405 0.00073349056 0.00020613422 -200.64112 0 411500 -200.64112 -200.64112 -0.0046439542 -0.0010153632 -0.0044376001 -0.0084788993 -200.64112 0 411600 -200.64112 -200.64112 1.6983274e-05 1.8799552e-05 2.4083636e-05 8.0666356e-06 -200.64112 0 411700 -200.64112 -200.64112 2.4629602e-06 2.0291593e-05 7.2307493e-05 -8.5210205e-05 -200.64112 0 411800 -200.64112 -200.64112 -5.5846863e-06 -7.498552e-06 -8.4445388e-06 -8.1096818e-07 -200.64112 0 411900 -200.64112 -200.64112 2.0430751e-05 2.6990699e-05 2.1006267e-05 1.3295287e-05 -200.64112 0 412000 -200.64112 -200.64112 -7.7048703e-10 -3.0113888e-09 -2.6999409e-09 3.3998686e-09 -200.64112 0 412100 -200.64112 -200.64112 -3.2369707e-10 6.3573056e-10 -3.7733555e-10 -1.2294862e-09 -200.64112 0 412200 -200.64112 -200.64112 2.3497344e-10 4.2553718e-10 -1.915668e-10 4.7094995e-10 -200.64112 0 412259 -200.64112 -200.64112 1.3062995e-10 2.7238733e-10 2.8615224e-11 9.0887289e-11 -200.64112 0 Loop time of 57.7432 on 1 procs for 1404 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.640921178 -200.64111864 -200.64111864 Force two-norm initial, final = 0.185431 1.72499e-12 Force max component initial, final = 0.134072 1.10313e-12 Final line search alpha, max atom move = 1 1.10313e-12 Iterations, force evaluations = 1404 2807 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.405 | 53.405 | 53.405 | 0.0 | 92.49 Neigh | 1.1702 | 1.1702 | 1.1702 | 0.0 | 2.03 Comm | 0.99275 | 0.99275 | 0.99275 | 0.0 | 1.72 Output | 0.00074911 | 0.00074911 | 0.00074911 | 0.0 | 0.00 Modify | 0.064534 | 0.064534 | 0.064534 | 0.0 | 0.11 Other | | 2.11 | | | 3.65 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: 74862 ave 74862 max 74862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74862 Ave neighs/atom = 645.362 Neighbor list builds = 111 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 : 412259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412259 -200.64404 -200.64404 -0.85291913 -29.881338 31.918954 -4.596373 -200.64404 0 412300 -200.64407 -200.64407 -0.095541901 -0.20727272 0.1783987 -0.25775168 -200.64407 0 412400 -200.64407 -200.64407 -0.11316309 -0.036558272 -0.072337937 -0.23059306 -200.64407 0 412500 -200.64407 -200.64407 0.10297844 0.18209299 0.10817509 0.018667252 -200.64407 0 412600 -200.64407 -200.64407 -0.088449269 -0.078841532 -0.020071431 -0.16643484 -200.64407 0 412700 -200.64408 -200.64408 0.0014763764 0.0011147632 -0.011655037 0.014969403 -200.64408 0 412800 -200.64408 -200.64408 0.00065787464 0.00048929948 0.00076526117 0.00071906327 -200.64408 0 412900 -200.64408 -200.64408 1.521911e-05 1.1993137e-05 2.0863484e-05 1.2800711e-05 -200.64408 0 413000 -200.64408 -200.64408 -5.9772576e-09 -1.2318709e-06 1.31443e-06 -1.0049087e-07 -200.64408 0 413029 -200.64408 -200.64408 6.1890818e-10 7.407908e-08 -2.2533126e-09 -6.9969043e-08 -200.64408 0 Loop time of 31.02 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 = linesearch alpha is zero Energy initial, next-to-last, final = -200.644037331 -200.644075122 -200.644075122 Force two-norm initial, final = 0.178192 3e-09 Force max component initial, final = 0.129258 5.57036e-10 Final line search alpha, max atom move = 0.5 2.78518e-10 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.805 | 28.805 | 28.805 | 0.0 | 92.86 Neigh | 0.14483 | 0.14483 | 0.14483 | 0.0 | 0.47 Comm | 0.6021 | 0.6021 | 0.6021 | 0.0 | 1.94 Output | 0.00047541 | 0.00047541 | 0.00047541 | 0.0 | 0.00 Modify | 0.03843 | 0.03843 | 0.03843 | 0.0 | 0.12 Other | | 1.429 | | | 4.61 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: 74886 ave 74886 max 74886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74886 Ave neighs/atom = 645.569 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 : 413029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413029 -200.63234 -200.63234 3.852212 -44.510342 34.774207 21.292771 -200.63234 0 413100 -200.63246 -200.63246 0.086065518 -0.16432302 -1.8113393 2.2338588 -200.63246 0 413200 -200.63246 -200.63246 -0.02698186 -0.025273259 -0.084720064 0.029047743 -200.63246 0 413300 -200.63246 -200.63246 0.059893577 -0.054746986 0.10735937 0.12706835 -200.63246 0 413394 -200.63246 -200.63246 -0.0020730627 0.00079409708 -0.018542368 0.011529083 -200.63246 0 Loop time of 15.0718 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 = -200.632339523 -200.632461079 -200.632461079 Force two-norm initial, final = 0.24511 8.89129e-05 Force max component initial, final = 0.180246 7.50734e-05 Final line search alpha, max atom move = 1 7.50734e-05 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.747 | 13.747 | 13.747 | 0.0 | 91.21 Neigh | 0.41941 | 0.41941 | 0.41941 | 0.0 | 2.78 Comm | 0.28849 | 0.28849 | 0.28849 | 0.0 | 1.91 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.00 Modify | 0.00084233 | 0.00084233 | 0.00084233 | 0.0 | 0.01 Other | | 0.6162 | | | 4.09 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: 74774 ave 74774 max 74774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74774 Ave neighs/atom = 644.603 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 : 413394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413394 -200.60868 -200.60868 7.8544634 -55.218071 35.962202 42.819259 -200.60868 0 413400 -200.60892 -200.60892 2.8618147 2.7515238 5.7107365 0.1231838 -200.60892 0 413500 -200.60902 -200.60902 -1.3480362 -0.71354012 -0.96367517 -2.3668933 -200.60902 0 413600 -200.60903 -200.60903 -0.014330986 0.13428252 -0.027241954 -0.15003353 -200.60903 0 413700 -200.60903 -200.60903 -0.026480144 -0.019381979 -0.033008154 -0.027050298 -200.60903 0 413800 -200.60903 -200.60903 -0.0060870603 -0.0072017798 -0.0081202803 -0.0029391208 -200.60903 0 413900 -200.60903 -200.60903 -8.2274779e-05 -3.9940638e-05 -0.0002860007 7.9117003e-05 -200.60903 0 414000 -200.60903 -200.60903 -2.118797e-06 -1.5719756e-05 4.9927792e-07 8.8640872e-06 -200.60903 0 414100 -200.60903 -200.60903 -7.4243545e-06 -7.1793921e-06 -7.2861938e-06 -7.8074775e-06 -200.60903 0 414185 -200.60903 -200.60903 -1.0041888e-07 -4.3230904e-08 -1.6373546e-07 -9.4290279e-08 -200.60903 0 Loop time of 32.6082 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 = -200.608684464 -200.609032522 -200.609032522 Force two-norm initial, final = 0.320138 7.88153e-10 Force max component initial, final = 0.223615 6.62961e-10 Final line search alpha, max atom move = 1 6.62961e-10 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.131 | 30.131 | 30.131 | 0.0 | 92.40 Neigh | 0.79143 | 0.79143 | 0.79143 | 0.0 | 2.43 Comm | 0.37961 | 0.37961 | 0.37961 | 0.0 | 1.16 Output | 0.00044179 | 0.00044179 | 0.00044179 | 0.0 | 0.00 Modify | 0.018143 | 0.018143 | 0.018143 | 0.0 | 0.06 Other | | 1.288 | | | 3.95 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: 74762 ave 74762 max 74762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74762 Ave neighs/atom = 644.5 Neighbor list builds = 69 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 : 414185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414185 -200.58086 -200.58086 9.2062236 -1.7889641 -20.979018 50.386653 -200.58086 0 414200 -200.58118 -200.58118 0.83882702 0.64437432 0.48420168 1.3879051 -200.58118 0 414300 -200.58125 -200.58125 -0.54933486 -0.63578609 -0.059900301 -0.9523182 -200.58125 0 414400 -200.58125 -200.58125 -0.036020905 -0.87997432 1.6821962 -0.91028459 -200.58125 0 414500 -200.58125 -200.58125 -0.18813258 -0.42965394 -0.12346245 -0.01128136 -200.58125 0 414600 -200.58125 -200.58125 0.00063081484 0.0038571422 0.063433389 -0.065398087 -200.58125 0 414700 -200.58125 -200.58125 -0.0015481532 -0.0017869973 -0.0014090712 -0.001448391 -200.58125 0 414800 -200.58125 -200.58125 2.4346292e-05 2.7000512e-05 -2.8837891e-05 7.4876256e-05 -200.58125 0 414900 -200.58125 -200.58125 -3.7411716e-08 -8.2146838e-07 6.7308505e-07 3.6148187e-08 -200.58125 0 414966 -200.58125 -200.58125 2.2659907e-09 -2.8991163e-08 1.7963428e-08 1.7825707e-08 -200.58125 0 Loop time of 32.0673 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 = linesearch alpha is zero Energy initial, next-to-last, final = -200.580856012 -200.581254157 -200.581254157 Force two-norm initial, final = 0.22484 3.4707e-10 Force max component initial, final = 0.204063 1.17423e-10 Final line search alpha, max atom move = 0.5 5.87113e-11 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.441 | 29.441 | 29.441 | 0.0 | 91.81 Neigh | 0.64583 | 0.64583 | 0.64583 | 0.0 | 2.01 Comm | 0.6341 | 0.6341 | 0.6341 | 0.0 | 1.98 Output | 0.00049901 | 0.00049901 | 0.00049901 | 0.0 | 0.00 Modify | 0.022091 | 0.022091 | 0.022091 | 0.0 | 0.07 Other | | 1.323 | | | 4.13 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: 74758 ave 74758 max 74758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74758 Ave neighs/atom = 644.466 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 414966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414966 -200.54423 -200.54423 12.228925 -60.850669 30.225323 67.31212 -200.54423 0 415000 -200.54492 -200.54492 -0.90601014 -0.53413385 -1.2601658 -0.92373074 -200.54492 0 415100 -200.54496 -200.54496 0.43332046 1.1380698 0.13546138 0.026430185 -200.54496 0 415200 -200.54496 -200.54496 -0.44832288 -0.43338179 -0.40508958 -0.50649726 -200.54496 0 415300 -200.54497 -200.54497 -0.21679096 -0.34232941 -0.48262722 0.17458375 -200.54497 0 415400 -200.54498 -200.54498 0.0029687658 -0.049718909 -0.0047147246 0.063339931 -200.54498 0 415500 -200.54498 -200.54498 -0.0066857578 0.029708046 0.0089786276 -0.058743947 -200.54498 0 415600 -200.54498 -200.54498 -0.030445403 -0.020921023 -0.04180407 -0.028611115 -200.54498 0 415700 -200.54498 -200.54498 -9.4507404e-05 -0.00015980341 -7.8239015e-05 -4.5479788e-05 -200.54498 0 415724 -200.54498 -200.54498 -0.0017952621 -0.0022115155 -0.00058166008 -0.0025926106 -200.54498 0 Loop time of 31.2165 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 = -200.544234185 -200.544976088 -200.544976088 Force two-norm initial, final = 0.391083 1.40216e-05 Force max component initial, final = 0.272633 1.04992e-05 Final line search alpha, max atom move = 1 1.04992e-05 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.447 | 28.447 | 28.447 | 0.0 | 91.13 Neigh | 0.8145 | 0.8145 | 0.8145 | 0.0 | 2.61 Comm | 0.49358 | 0.49358 | 0.49358 | 0.0 | 1.58 Output | 0.00043988 | 0.00043988 | 0.00043988 | 0.0 | 0.00 Modify | 0.0017533 | 0.0017533 | 0.0017533 | 0.0 | 0.01 Other | | 1.459 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74730 ave 74730 max 74730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74730 Ave neighs/atom = 644.224 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 : 415724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415724 -200.50451 -200.50451 13.378418 -62.04737 28.601551 73.581073 -200.50451 0 415800 -200.50536 -200.50536 1.338951 5.6953343 0.97124019 -2.6497216 -200.50536 0 415900 -200.50537 -200.50537 0.38497007 0.00680285 0.35809762 0.79000975 -200.50537 0 416000 -200.50537 -200.50537 0.098593524 -0.026519237 0.22394384 0.098355975 -200.50537 0 416100 -200.50537 -200.50537 0.05467702 0.091845743 -0.0571771 0.12936242 -200.50537 0 416200 -200.50537 -200.50537 -0.011304572 0.056362814 -0.065673595 -0.024602937 -200.50537 0 416300 -200.50537 -200.50537 -0.019288009 -0.046634283 -0.01248038 0.0012506349 -200.50537 0 416400 -200.50537 -200.50537 0.012926383 -0.00675526 0.037641416 0.0078929938 -200.50537 0 416500 -200.50537 -200.50537 0.01081665 0.02534346 0.013217279 -0.006110789 -200.50537 0 416600 -200.50537 -200.50537 -0.0057988775 -0.0096780186 -0.0079060552 0.00018744116 -200.50537 0 416700 -200.50537 -200.50537 0.00012423088 0.00044559446 0.00038983603 -0.00046273784 -200.50537 0 416800 -200.50537 -200.50537 -0.00030600418 -0.00049087385 -5.7475553e-06 -0.00042139112 -200.50537 0 416863 -200.50537 -200.50537 1.2119467e-06 -2.5509072e-05 2.5509346e-05 3.6355661e-06 -200.50537 0 Loop time of 46.4621 on 1 procs for 1139 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.50450996 -200.505371993 -200.505371993 Force two-norm initial, final = 0.410951 1.47285e-07 Force max component initial, final = 0.298056 1.03379e-07 Final line search alpha, max atom move = 1 1.03379e-07 Iterations, force evaluations = 1139 2277 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.22 | 43.22 | 43.22 | 0.0 | 93.02 Neigh | 0.67383 | 0.67383 | 0.67383 | 0.0 | 1.45 Comm | 0.79439 | 0.79439 | 0.79439 | 0.0 | 1.71 Output | 0.020984 | 0.020984 | 0.020984 | 0.0 | 0.05 Modify | 0.02294 | 0.02294 | 0.02294 | 0.0 | 0.05 Other | | 1.73 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74686 ave 74686 max 74686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74686 Ave neighs/atom = 643.845 Neighbor list builds = 58 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 416863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416863 -200.4652 -200.4652 13.342124 -59.71118 25.933988 73.803564 -200.4652 0 416900 -200.46597 -200.46597 0.84746664 -0.10789164 0.95940452 1.690887 -200.46597 0 417000 -200.46603 -200.46603 0.1173194 -1.3251839 2.4113079 -0.73416572 -200.46603 0 417100 -200.46604 -200.46604 0.1050373 0.1134702 0.16303838 0.038603325 -200.46604 0 417200 -200.46604 -200.46604 -0.039350313 -0.076863841 -0.0042659133 -0.036921184 -200.46604 0 417300 -200.46604 -200.46604 0.024185232 0.051517331 0.090764642 -0.069726276 -200.46604 0 417400 -200.46604 -200.46604 -0.038040642 -0.043562621 -0.040486236 -0.030073069 -200.46604 0 417500 -200.46604 -200.46604 -0.020666416 0.0093622192 -0.010753954 -0.060607512 -200.46604 0 417600 -200.46604 -200.46604 -0.018846876 -0.0089225675 -0.01014434 -0.037473722 -200.46604 0 417700 -200.46604 -200.46604 -0.017765527 -0.007240071 -0.015533563 -0.030522947 -200.46604 0 417800 -200.46604 -200.46604 -0.0096464841 -0.014954646 -0.012903743 -0.0010810637 -200.46604 0 417900 -200.46604 -200.46604 -0.013328605 -0.018846381 -0.020563705 -0.00057572951 -200.46604 0 418000 -200.46604 -200.46604 0.0023481889 0.0013294103 -0.00038807795 0.0061032344 -200.46604 0 418100 -200.46604 -200.46604 0.0080468196 0.0017824079 0.005495767 0.016862284 -200.46604 0 418200 -200.46604 -200.46604 0.0079988957 0.0052295995 0.0043692536 0.014397834 -200.46604 0 418300 -200.46604 -200.46604 0.00017289649 -0.00066000875 -0.0014622378 0.002640936 -200.46604 0 418400 -200.46604 -200.46604 7.3482836e-05 0.00016314181 8.7617251e-05 -3.0310548e-05 -200.46604 0 418473 -200.46604 -200.46604 -7.6843307e-05 0.00011191085 -1.6220555e-05 -0.00032622021 -200.46604 0 Loop time of 65.6219 on 1 procs for 1610 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.465197497 -200.466036585 -200.466036585 Force two-norm initial, final = 0.402942 1.79377e-06 Force max component initial, final = 0.298994 1.32139e-06 Final line search alpha, max atom move = 1 1.32139e-06 Iterations, force evaluations = 1610 3219 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.118 | 61.118 | 61.118 | 0.0 | 93.14 Neigh | 0.89607 | 0.89607 | 0.89607 | 0.0 | 1.37 Comm | 1.2756 | 1.2756 | 1.2756 | 0.0 | 1.94 Output | 0.00092483 | 0.00092483 | 0.00092483 | 0.0 | 0.00 Modify | 0.0037117 | 0.0037117 | 0.0037117 | 0.0 | 0.01 Other | | 2.327 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74518 ave 74518 max 74518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74518 Ave neighs/atom = 642.397 Neighbor list builds = 83 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 : 418473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418473 -200.42936 -200.42936 12.218508 -53.111384 22.019293 67.747614 -200.42936 0 418500 -200.42999 -200.42999 -4.2947155 -7.9142985 2.318662 -7.2885099 -200.42999 0 418600 -200.43005 -200.43005 -0.024998642 -0.092421362 0.28358898 -0.26616354 -200.43005 0 418700 -200.43005 -200.43005 -0.068532124 -0.1771976 -0.21483236 0.18643359 -200.43005 0 418800 -200.43005 -200.43005 0.06679603 0.027847626 0.16340246 0.0091380065 -200.43005 0 418900 -200.43005 -200.43005 0.0065755358 0.007171422 0.078457292 -0.065902107 -200.43005 0 419000 -200.43005 -200.43005 0.0097907655 0.028028605 -0.022344795 0.023688487 -200.43005 0 419100 -200.43005 -200.43005 -0.0079937962 -0.0077849362 -0.0037842315 -0.012412221 -200.43005 0 419200 -200.43005 -200.43005 0.00010069787 0.00044982887 -0.00012357423 -2.4161033e-05 -200.43005 0 419300 -200.43005 -200.43005 -0.0037578688 -0.0046495235 -0.0046910018 -0.001933081 -200.43005 0 419400 -200.43005 -200.43005 0.00059431913 0.00042238488 0.0005207391 0.00083983341 -200.43005 0 419500 -200.43005 -200.43005 0.00032114751 0.0005108572 0.00066934632 -0.00021676099 -200.43005 0 419576 -200.43005 -200.43005 -2.6447624e-05 -2.8718747e-05 -2.326175e-05 -2.7362375e-05 -200.43005 0 Loop time of 45.0531 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 = -200.42935668 -200.430049927 -200.430049927 Force two-norm initial, final = 0.363963 5.02704e-07 Force max component initial, final = 0.274493 1.16406e-07 Final line search alpha, max atom move = 1 1.16406e-07 Iterations, force evaluations = 1103 2205 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.877 | 41.877 | 41.877 | 0.0 | 92.95 Neigh | 0.60617 | 0.60617 | 0.60617 | 0.0 | 1.35 Comm | 0.81855 | 0.81855 | 0.81855 | 0.0 | 1.82 Output | 0.00058508 | 0.00058508 | 0.00058508 | 0.0 | 0.00 Modify | 0.0026217 | 0.0026217 | 0.0026217 | 0.0 | 0.01 Other | | 1.749 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74466 ave 74466 max 74466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74466 Ave neighs/atom = 641.948 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 : 419576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419576 -200.39936 -200.39936 10.450019 -43.738888 17.816022 57.272924 -200.39936 0 419600 -200.39977 -200.39977 -0.1621123 1.2233402 0.82978864 -2.5394657 -200.39977 0 419700 -200.39984 -200.39984 -0.62329863 -0.2823701 -1.1382932 -0.44923261 -200.39984 0 419800 -200.39984 -200.39984 -0.26986569 -0.21852242 -0.16252043 -0.42855423 -200.39984 0 419900 -200.39984 -200.39984 0.22922575 0.36554829 0.26582009 0.056308874 -200.39984 0 420000 -200.39984 -200.39984 0.039167193 0.13262 -0.084246582 0.069128162 -200.39984 0 420100 -200.39984 -200.39984 0.095671446 0.16338457 0.076008795 0.047620974 -200.39984 0 420200 -200.39984 -200.39984 -0.044065696 -0.018079991 -0.062221706 -0.051895392 -200.39984 0 420300 -200.39984 -200.39984 -0.017002357 -0.022215867 -0.02124921 -0.007541994 -200.39984 0 420400 -200.39984 -200.39984 -0.00059182625 0.001169326 -0.0001961865 -0.0027486182 -200.39984 0 420500 -200.39984 -200.39984 -0.0039535792 -0.0023992373 -0.0063348855 -0.003126615 -200.39984 0 420599 -200.39984 -200.39984 0.0014227633 0.0021785048 0.00051549544 0.0015742897 -200.39984 0 Loop time of 42.1361 on 1 procs for 1023 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 = -200.39935815 -200.399844499 -200.399844499 Force two-norm initial, final = 0.30413 1.12684e-05 Force max component initial, final = 0.232078 8.83042e-06 Final line search alpha, max atom move = 1 8.83042e-06 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.302 | 39.302 | 39.302 | 0.0 | 93.27 Neigh | 0.54912 | 0.54912 | 0.54912 | 0.0 | 1.30 Comm | 0.60164 | 0.60164 | 0.60164 | 0.0 | 1.43 Output | 0.00055957 | 0.00055957 | 0.00055957 | 0.0 | 0.00 Modify | 0.022712 | 0.022712 | 0.022712 | 0.0 | 0.05 Other | | 1.66 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74322 ave 74322 max 74322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74322 Ave neighs/atom = 640.707 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 : 420599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420599 -200.37697 -200.37697 7.8204072 -32.181744 12.612826 43.03014 -200.37697 0 420600 -200.377 -200.377 -6.3784756 -9.7666685 0.16885465 -9.5376128 -200.377 0 420700 -200.37724 -200.37724 -0.64474823 0.27141685 -0.65010873 -1.5555528 -200.37724 0 420800 -200.37724 -200.37724 -0.16934819 -0.15209548 -0.36741042 0.011461346 -200.37724 0 420900 -200.37724 -200.37724 -0.010638966 0.085837802 0.058538024 -0.17629272 -200.37724 0 421000 -200.37724 -200.37724 0.0062180088 0.044102986 0.013105127 -0.038554086 -200.37724 0 421100 -200.37724 -200.37724 -0.0085647753 -0.034745042 -0.062212057 0.071262773 -200.37724 0 421200 -200.37724 -200.37724 0.012390147 -0.013100171 0.0034128567 0.046857754 -200.37724 0 421300 -200.37724 -200.37724 0.038425583 0.005975499 0.058774902 0.050526347 -200.37724 0 421400 -200.37724 -200.37724 -0.0042771332 -0.01145685 -0.0019651579 0.00059060813 -200.37724 0 421500 -200.37724 -200.37724 -0.00015018894 -0.0061266829 0.0023095458 0.0033665703 -200.37724 0 421600 -200.37724 -200.37724 0.00060175899 -0.0016801095 0.0010114385 0.002473948 -200.37724 0 421700 -200.37724 -200.37724 2.6998058e-05 0.00050161362 -0.00058150107 0.00016088162 -200.37724 0 421800 -200.37724 -200.37724 5.5895835e-09 2.2028819e-08 9.2632221e-09 -1.452329e-08 -200.37724 0 421893 -200.37724 -200.37724 5.0753158e-10 5.1074096e-09 -1.4663368e-08 1.1078553e-08 -200.37724 0 Loop time of 52.9118 on 1 procs for 1294 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.376970935 -200.377243121 -200.377243121 Force two-norm initial, final = 0.226182 9.00218e-11 Force max component initial, final = 0.174381 5.94235e-11 Final line search alpha, max atom move = 1 5.94235e-11 Iterations, force evaluations = 1294 2587 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.199 | 49.199 | 49.199 | 0.0 | 92.98 Neigh | 0.53738 | 0.53738 | 0.53738 | 0.0 | 1.02 Comm | 1.0759 | 1.0759 | 1.0759 | 0.0 | 2.03 Output | 0.00071836 | 0.00071836 | 0.00071836 | 0.0 | 0.00 Modify | 0.0029378 | 0.0029378 | 0.0029378 | 0.0 | 0.01 Other | | 2.096 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74518 ave 74518 max 74518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74518 Ave neighs/atom = 642.397 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 421893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421893 -200.36337 -200.36337 4.4959325 -19.754076 7.5995712 25.642302 -200.36337 0 421900 -200.36344 -200.36344 -1.2563602 -2.1304227 -0.65462076 -0.98403714 -200.36344 0 422000 -200.36346 -200.36346 -1.0801869 -1.4208236 -0.13789868 -1.6818385 -200.36346 0 422100 -200.36347 -200.36347 0.37624016 1.135993 0.14970529 -0.15697783 -200.36347 0 422200 -200.36347 -200.36347 -0.30036753 -0.45480642 -0.41157063 -0.034725534 -200.36347 0 422300 -200.36347 -200.36347 0.16382257 0.2294562 0.21172497 0.050286548 -200.36347 0 422400 -200.36347 -200.36347 -0.1158608 -0.11972156 -0.13441302 -0.093447829 -200.36347 0 422500 -200.36347 -200.36347 -0.06939496 -0.033420204 -0.066660894 -0.10810378 -200.36347 0 422600 -200.36347 -200.36347 -0.0043938572 0.032022878 0.055927753 -0.1011322 -200.36347 0 422700 -200.36347 -200.36347 0.0089083892 0.0065098202 0.012072351 0.0081429963 -200.36347 0 422800 -200.36347 -200.36347 -0.00081163687 0.0012585177 -0.00050268796 -0.0031907404 -200.36347 0 422900 -200.36347 -200.36347 -0.00046779134 -0.0009593955 -0.0016612385 0.00121726 -200.36347 0 423000 -200.36347 -200.36347 4.5918368e-08 -1.0032507e-06 -6.7818454e-07 1.8191904e-06 -200.36347 0 423100 -200.36347 -200.36347 7.610792e-10 -3.7003766e-09 2.858293e-09 3.1253212e-09 -200.36347 0 423166 -200.36347 -200.36347 -1.8672058e-09 -2.710232e-09 -2.055553e-09 -8.3583237e-10 -200.36347 0 Loop time of 51.8517 on 1 procs for 1273 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.363368679 -200.363470644 -200.363470644 Force two-norm initial, final = 0.136325 1.70257e-11 Force max component initial, final = 0.103924 1.09857e-11 Final line search alpha, max atom move = 1 1.09857e-11 Iterations, force evaluations = 1273 2546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.801 | 48.801 | 48.801 | 0.0 | 94.12 Neigh | 0.34793 | 0.34793 | 0.34793 | 0.0 | 0.67 Comm | 0.80118 | 0.80118 | 0.80118 | 0.0 | 1.55 Output | 0.00070071 | 0.00070071 | 0.00070071 | 0.0 | 0.00 Modify | 0.023292 | 0.023292 | 0.023292 | 0.0 | 0.04 Other | | 1.877 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74558 ave 74558 max 74558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74558 Ave neighs/atom = 642.741 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 : 423166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423166 -200.35922 -200.35922 1.295782 -6.1812291 2.1916848 7.8768904 -200.35922 0 423200 -200.35923 -200.35923 -0.36135052 -0.57964034 -0.14310944 -0.36130178 -200.35923 0 423300 -200.35923 -200.35923 -0.01243375 -0.1327331 -0.051668493 0.14710034 -200.35923 0 423400 -200.35923 -200.35923 -0.17155276 -0.12710556 -0.16281358 -0.22473914 -200.35923 0 423500 -200.35923 -200.35923 -0.015696578 0.070251536 0.082597226 -0.1999385 -200.35923 0 423600 -200.35923 -200.35923 0.051184824 0.073415534 0.02358939 0.056549547 -200.35923 0 423700 -200.35923 -200.35923 0.0014812337 -0.0077597494 0.0090321447 0.0031713057 -200.35923 0 423800 -200.35923 -200.35923 -0.0081547636 -0.0025138914 -0.0094148736 -0.012535526 -200.35923 0 423822 -200.35923 -200.35923 -0.0040615802 -0.0034390147 -0.0043220263 -0.0044236995 -200.35923 0 Loop time of 26.6072 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 = -200.359219463 -200.359232662 -200.359232662 Force two-norm initial, final = 0.0422039 3.23119e-05 Force max component initial, final = 0.0319253 1.79291e-05 Final line search alpha, max atom move = 1 1.79291e-05 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.922 | 24.922 | 24.922 | 0.0 | 93.67 Neigh | 0.097298 | 0.097298 | 0.097298 | 0.0 | 0.37 Comm | 0.45837 | 0.45837 | 0.45837 | 0.0 | 1.72 Output | 0.000386 | 0.000386 | 0.000386 | 0.0 | 0.00 Modify | 0.021957 | 0.021957 | 0.021957 | 0.0 | 0.08 Other | | 1.107 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74554 ave 74554 max 74554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74554 Ave neighs/atom = 642.707 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 : 423822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423822 -200.3647 -200.3647 -2.0270938 7.5363714 -3.1197267 -10.497926 -200.3647 0 423900 -200.36472 -200.36472 0.064713656 -0.022881898 0.098752408 0.11827046 -200.36472 0 424000 -200.36472 -200.36472 -0.010031909 0.018331609 -0.017102458 -0.031324879 -200.36472 0 424100 -200.36472 -200.36472 -0.0090872559 0.03478266 -0.015157457 -0.04688697 -200.36472 0 424200 -200.36472 -200.36472 -0.0065207835 -0.0069077424 -0.0076937755 -0.0049608326 -200.36472 0 424270 -200.36472 -200.36472 -8.0576147e-07 2.8612793e-06 -5.8201013e-06 5.4153756e-07 -200.36472 0 Loop time of 18.2756 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 = linesearch alpha is zero Energy initial, next-to-last, final = -200.364700657 -200.364719989 -200.364719989 Force two-norm initial, final = 0.0546121 1.48756e-07 Force max component initial, final = 0.042549 4.03878e-08 Final line search alpha, max atom move = 0.5 2.01939e-08 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.028 | 17.028 | 17.028 | 0.0 | 93.17 Neigh | 0.14186 | 0.14186 | 0.14186 | 0.0 | 0.78 Comm | 0.31861 | 0.31861 | 0.31861 | 0.0 | 1.74 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.00 Modify | 0.021422 | 0.021422 | 0.021422 | 0.0 | 0.12 Other | | 0.7656 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74554 ave 74554 max 74554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74554 Ave neighs/atom = 642.707 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 : 424270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424270 -200.37956 -200.37956 -4.96026 20.813013 -8.0138069 -27.679986 -200.37956 0 424300 -200.37966 -200.37966 -4.0942307 -3.4653123 -2.7313809 -6.085999 -200.37966 0 424400 -200.37967 -200.37967 -0.011767318 -0.041946536 0.073828043 -0.067183461 -200.37967 0 424500 -200.37967 -200.37967 -0.010220541 0.076288076 -0.053624633 -0.053325065 -200.37967 0 424600 -200.37967 -200.37967 0.0035418738 0.013556405 -0.00081201831 -0.0021187653 -200.37967 0 424700 -200.37967 -200.37967 -0.00040941076 -0.0013255217 -0.0012222462 0.0013195356 -200.37967 0 424800 -200.37967 -200.37967 3.2875602e-06 -6.081019e-05 3.4624032e-05 3.6048838e-05 -200.37967 0 424900 -200.37967 -200.37967 1.8146235e-05 1.4716282e-06 3.1347228e-05 2.1619849e-05 -200.37967 0 425000 -200.37967 -200.37967 7.6826031e-09 -2.6477489e-09 3.1666811e-08 -5.9712523e-09 -200.37967 0 425100 -200.37967 -200.37967 1.4280476e-08 -5.1581398e-08 4.6050079e-08 4.8372746e-08 -200.37967 0 425200 -200.37967 -200.37967 3.9875327e-10 4.8464801e-10 1.0943061e-11 7.0066873e-10 -200.37967 0 425259 -200.37967 -200.37967 1.138736e-10 4.4389207e-10 4.8853509e-10 -5.9080635e-10 -200.37967 0 Loop time of 40.4719 on 1 procs for 989 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.379555221 -200.37967275 -200.37967275 Force two-norm initial, final = 0.145736 3.68521e-12 Force max component initial, final = 0.112187 2.39466e-12 Final line search alpha, max atom move = 1 2.39466e-12 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.209 | 38.209 | 38.209 | 0.0 | 94.41 Neigh | 0.37294 | 0.37294 | 0.37294 | 0.0 | 0.92 Comm | 0.53032 | 0.53032 | 0.53032 | 0.0 | 1.31 Output | 0.00057244 | 0.00057244 | 0.00057244 | 0.0 | 0.00 Modify | 0.0023518 | 0.0023518 | 0.0023518 | 0.0 | 0.01 Other | | 1.357 | | | 3.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74514 ave 74514 max 74514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74514 Ave neighs/atom = 642.362 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 425259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425259 -200.40303 -200.40303 -7.9176387 33.033442 -12.984351 -43.802008 -200.40303 0 425300 -200.40327 -200.40327 0.45071027 -0.89275673 1.2635882 0.98129935 -200.40327 0 425400 -200.40331 -200.40331 0.40393136 -0.73032218 1.3785639 0.56355235 -200.40331 0 425500 -200.40332 -200.40332 -0.26407361 0.053222744 -0.40320621 -0.44223736 -200.40332 0 425600 -200.40332 -200.40332 -0.13243725 -0.070070867 -0.29172332 -0.035517553 -200.40332 0 425700 -200.40332 -200.40332 -0.013116126 -0.0085210609 -0.023477447 -0.0073498693 -200.40332 0 425800 -200.40332 -200.40332 -0.00033175791 0.046896525 0.017175963 -0.065067762 -200.40332 0 425900 -200.40332 -200.40332 0.018020969 0.027599674 0.0070592704 0.019403963 -200.40332 0 426000 -200.40332 -200.40332 -0.00011254838 -0.00020871342 -1.2296589e-05 -0.00011663514 -200.40332 0 426045 -200.40332 -200.40332 -5.2467758e-08 4.957602e-06 -5.470293e-06 3.5528766e-07 -200.40332 0 Loop time of 32.6351 on 1 procs for 786 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.403025516 -200.403316805 -200.403316805 Force two-norm initial, final = 0.231041 4.48437e-08 Force max component initial, final = 0.177521 2.21702e-08 Final line search alpha, max atom move = 0.5 1.10851e-08 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.022 | 30.022 | 30.022 | 0.0 | 91.99 Neigh | 0.76156 | 0.76156 | 0.76156 | 0.0 | 2.33 Comm | 0.61901 | 0.61901 | 0.61901 | 0.0 | 1.90 Output | 0.00043678 | 0.00043678 | 0.00043678 | 0.0 | 0.00 Modify | 0.0018914 | 0.0018914 | 0.0018914 | 0.0 | 0.01 Other | | 1.23 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74334 ave 74334 max 74334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74334 Ave neighs/atom = 640.81 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 : 426045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426045 -200.43387 -200.43387 -10.274216 43.882761 -17.72885 -56.976559 -200.43387 0 426100 -200.43434 -200.43434 -0.63879883 0.20496162 1.477965 -3.5993231 -200.43434 0 426200 -200.43437 -200.43437 -0.27574992 2.0865013 -0.76824498 -2.1455061 -200.43437 0 426300 -200.43437 -200.43437 0.019081807 -0.075280524 0.084819545 0.0477064 -200.43437 0 426400 -200.43437 -200.43437 -0.0084173151 -0.013564512 -0.0073670692 -0.0043203638 -200.43437 0 426500 -200.43437 -200.43437 -0.035932764 -0.088028644 -0.12641988 0.10665024 -200.43437 0 426600 -200.43437 -200.43437 0.00024312599 0.068790831 0.023952587 -0.09201404 -200.43437 0 426700 -200.43437 -200.43437 -0.0087305498 -0.0098108978 -0.030988881 0.014608129 -200.43437 0 426800 -200.43437 -200.43437 7.1328007e-05 -0.00088321943 -7.0321291e-05 0.0011675247 -200.43437 0 426900 -200.43437 -200.43437 1.3483171e-05 -0.00013345554 -0.00031066335 0.00048456841 -200.43437 0 427000 -200.43437 -200.43437 -2.4454726e-06 -5.7158976e-05 -0.00010940135 0.0001592239 -200.43437 0 427100 -200.43437 -200.43437 -2.6195092e-05 -0.00048054707 0.00023418454 0.00016777726 -200.43437 0 427125 -200.43437 -200.43437 -3.5642679e-08 -2.4386443e-07 -1.7903625e-07 3.1597265e-07 -200.43437 0 Loop time of 44.4013 on 1 procs for 1080 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.43387204 -200.43437139 -200.43437139 Force two-norm initial, final = 0.303464 1.42339e-08 Force max component initial, final = 0.230896 2.77698e-09 Final line search alpha, max atom move = 1 2.77698e-09 Iterations, force evaluations = 1080 2160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.381 | 41.381 | 41.381 | 0.0 | 93.20 Neigh | 0.55411 | 0.55411 | 0.55411 | 0.0 | 1.25 Comm | 0.90552 | 0.90552 | 0.90552 | 0.0 | 2.04 Output | 0.00061798 | 0.00061798 | 0.00061798 | 0.0 | 0.00 Modify | 0.018887 | 0.018887 | 0.018887 | 0.0 | 0.04 Other | | 1.541 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74534 ave 74534 max 74534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74534 Ave neighs/atom = 642.534 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 : 427125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427125 -200.47024 -200.47024 -12.05198 52.027609 -21.824125 -66.359423 -200.47024 0 427200 -200.47092 -200.47092 -0.20623974 -0.34999279 0.38712887 -0.65585529 -200.47092 0 427300 -200.47094 -200.47094 0.22156001 0.63248016 0.49102907 -0.45882921 -200.47094 0 427400 -200.47094 -200.47094 0.32816272 0.14979614 0.24289286 0.59179914 -200.47094 0 427500 -200.47094 -200.47094 -0.2136303 -0.12525852 -0.23266393 -0.28296843 -200.47094 0 427600 -200.47094 -200.47094 -0.0071877387 -0.0095622299 -0.03224273 0.020241744 -200.47094 0 427700 -200.47094 -200.47094 -0.028300718 -0.015228918 -0.015513747 -0.05415949 -200.47094 0 427800 -200.47094 -200.47094 0.0038609269 -0.0096332206 -0.017697478 0.038913479 -200.47094 0 427900 -200.47094 -200.47094 0.0035493256 0.030079982 0.029021007 -0.048453012 -200.47094 0 428000 -200.47094 -200.47094 0.015796815 0.0065241504 0.012085755 0.028780541 -200.47094 0 428100 -200.47094 -200.47094 0.00081183961 -0.00200065 0.0005486293 0.0038875395 -200.47094 0 428200 -200.47094 -200.47094 -0.0019185039 -0.0017964971 0.0016333117 -0.0055923262 -200.47094 0 428300 -200.47094 -200.47094 0.0026956438 0.0039640061 0.0014738016 0.0026491237 -200.47094 0 428336 -200.47094 -200.47094 -0.00037365147 -0.00074164575 -4.3123589e-05 -0.00033618506 -200.47094 0 Loop time of 49.6372 on 1 procs for 1211 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.470242368 -200.470938162 -200.470938162 Force two-norm initial, final = 0.356791 3.45387e-06 Force max component initial, final = 0.268893 3.004e-06 Final line search alpha, max atom move = 1 3.004e-06 Iterations, force evaluations = 1211 2422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.058 | 46.058 | 46.058 | 0.0 | 92.79 Neigh | 0.75798 | 0.75798 | 0.75798 | 0.0 | 1.53 Comm | 0.7873 | 0.7873 | 0.7873 | 0.0 | 1.59 Output | 0.021142 | 0.021142 | 0.021142 | 0.0 | 0.04 Modify | 0.0028315 | 0.0028315 | 0.0028315 | 0.0 | 0.01 Other | | 2.01 | | | 4.05 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: 74566 ave 74566 max 74566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74566 Ave neighs/atom = 642.81 Neighbor list builds = 64 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 428336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428336 -200.50967 -200.50967 -12.953437 57.975858 -25.260354 -71.575816 -200.50967 0 428400 -200.51044 -200.51044 -1.7398345 -3.4806737 3.2957183 -5.0345481 -200.51044 0 428500 -200.51048 -200.51048 1.2935509 0.46040296 2.694871 0.72537876 -200.51048 0 428600 -200.51049 -200.51049 -0.51117172 0.18115064 -0.80711517 -0.90755064 -200.51049 0 428700 -200.51049 -200.51049 -0.057366356 -0.397625 0.16761127 0.057914662 -200.51049 0 428800 -200.5105 -200.5105 0.095345686 0.107621 0.16624045 0.012175605 -200.5105 0 428900 -200.5105 -200.5105 0.11096166 0.014778138 0.15675889 0.16134794 -200.5105 0 429000 -200.5105 -200.5105 -0.09919763 -0.13194214 -0.13880378 -0.026846964 -200.5105 0 429100 -200.5105 -200.5105 0.0054234668 0.0018639711 0.0086242038 0.0057822255 -200.5105 0 429143 -200.5105 -200.5105 0.00028704491 -0.00059704534 0.0026771766 -0.0012189966 -200.5105 0 Loop time of 34.2526 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 = -200.509674638 -200.51049607 -200.51049607 Force two-norm initial, final = 0.391058 1.35427e-05 Force max component initial, final = 0.290001 1.08476e-05 Final line search alpha, max atom move = 1 1.08476e-05 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.872 | 30.872 | 30.872 | 0.0 | 90.13 Neigh | 1.4135 | 1.4135 | 1.4135 | 0.0 | 4.13 Comm | 0.63061 | 0.63061 | 0.63061 | 0.0 | 1.84 Output | 0.00042486 | 0.00042486 | 0.00042486 | 0.0 | 0.00 Modify | 0.0018952 | 0.0018952 | 0.0018952 | 0.0 | 0.01 Other | | 1.334 | | | 3.89 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: 74714 ave 74714 max 74714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74714 Ave neighs/atom = 644.086 Neighbor list builds = 134 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 429143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429143 -200.54906 -200.54906 -12.64402 60.268556 -27.743727 -70.456888 -200.54906 0 429200 -200.54985 -200.54985 1.9148176 -0.032413032 1.6196849 4.157181 -200.54985 0 429300 -200.54988 -200.54988 1.4540217 1.2757969 0.95229194 2.1339763 -200.54988 0 429400 -200.54988 -200.54988 -0.36744344 -1.1087473 -0.43132507 0.43774208 -200.54988 0 429500 -200.54989 -200.54989 -0.23947945 -0.23476556 -0.55023414 0.066561342 -200.54989 0 429600 -200.54989 -200.54989 -0.092604619 -0.018817062 0.010198503 -0.2691953 -200.54989 0 429700 -200.54989 -200.54989 -0.013310674 -0.14210177 -0.0083358383 0.11050559 -200.54989 0 429800 -200.54989 -200.54989 0.063199822 0.078967495 0.054942679 0.055689291 -200.54989 0 429900 -200.54989 -200.54989 -0.015396087 0.022868399 0.010231612 -0.079288271 -200.54989 0 430000 -200.54989 -200.54989 -0.0010360767 -0.00055312006 -0.00056686704 -0.001988243 -200.54989 0 430018 -200.54989 -200.54989 0.00081274634 0.0025077899 -5.3258109e-05 -1.6292788e-05 -200.54989 0 Loop time of 37.7808 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 = -200.549064389 -200.54989051 -200.54989051 Force two-norm initial, final = 0.396047 1.17985e-05 Force max component initial, final = 0.285432 1.01546e-05 Final line search alpha, max atom move = 1 1.01546e-05 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.048 | 33.048 | 33.048 | 0.0 | 87.47 Neigh | 2.3629 | 2.3629 | 2.3629 | 0.0 | 6.25 Comm | 0.80185 | 0.80185 | 0.80185 | 0.0 | 2.12 Output | 0.00050187 | 0.00050187 | 0.00050187 | 0.0 | 0.00 Modify | 0.002001 | 0.002001 | 0.002001 | 0.0 | 0.01 Other | | 1.565 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74726 ave 74726 max 74726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74726 Ave neighs/atom = 644.19 Neighbor list builds = 204 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 : 430018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430018 -200.58476 -200.58476 -11.400245 58.449874 -29.242889 -63.407719 -200.58476 0 430100 -200.58541 -200.58541 -2.2855195 -2.654153 1.0897023 -5.2921077 -200.58541 0 430200 -200.58545 -200.58545 0.030951178 -0.0088338613 0.17071558 -0.069028187 -200.58545 0 430300 -200.58545 -200.58545 -0.13854584 -0.26182664 0.0088183901 -0.16262926 -200.58545 0 430400 -200.58545 -200.58545 0.0099346082 0.0069451255 0.014467052 0.0083916475 -200.58545 0 430500 -200.58545 -200.58545 -0.00032249911 0.00040144482 -0.0014468344 7.7892257e-05 -200.58545 0 430600 -200.58545 -200.58545 -3.5337715e-06 1.7564963e-06 -1.6168296e-06 -1.0740981e-05 -200.58545 0 430700 -200.58545 -200.58545 2.4806139e-06 1.7628457e-06 2.7384168e-06 2.9405792e-06 -200.58545 0 430800 -200.58545 -200.58545 8.4224322e-09 7.1693783e-08 -4.4823223e-08 -1.603264e-09 -200.58545 0 430900 -200.58545 -200.58545 -1.7131493e-10 -4.3736629e-10 -1.4181504e-09 1.3415719e-09 -200.58545 0 430994 -200.58545 -200.58545 -3.0151937e-10 -3.5729834e-10 -5.7347037e-10 2.6210581e-11 -200.58545 0 Loop time of 40.4876 on 1 procs for 976 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.584761468 -200.585454046 -200.585454046 Force two-norm initial, final = 0.372319 4.07831e-12 Force max component initial, final = 0.256843 2.32319e-12 Final line search alpha, max atom move = 1 2.32319e-12 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.23 | 37.23 | 37.23 | 0.0 | 91.96 Neigh | 1.127 | 1.127 | 1.127 | 0.0 | 2.78 Comm | 0.77866 | 0.77866 | 0.77866 | 0.0 | 1.92 Output | 0.00050473 | 0.00050473 | 0.00050473 | 0.0 | 0.00 Modify | 0.022671 | 0.022671 | 0.022671 | 0.0 | 0.06 Other | | 1.328 | | | 3.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74754 ave 74754 max 74754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74754 Ave neighs/atom = 644.431 Neighbor list builds = 100 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 430994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430994 -200.61282 -200.61282 -8.9758692 52.274347 -29.474192 -49.727762 -200.61282 0 431000 -200.61311 -200.61311 -2.7253065 2.7888455 -0.67972689 -10.285038 -200.61311 0 431100 -200.61324 -200.61324 -0.17766817 -1.4206536 0.19408198 0.6935671 -200.61324 0 431200 -200.61327 -200.61327 -0.23045652 0.22685438 -0.66359791 -0.25462603 -200.61327 0 431300 -200.61327 -200.61327 -0.015162614 -0.052355494 -0.01024648 0.017114131 -200.61327 0 431400 -200.61327 -200.61327 0.0059589632 0.0072347757 0.0047167574 0.0059253563 -200.61327 0 431500 -200.61327 -200.61327 -0.0033421524 -0.010465942 -0.0041649882 0.004604473 -200.61327 0 431600 -200.61327 -200.61327 -0.00053146872 -0.00034226375 -0.0011215828 -0.00013055959 -200.61327 0 431700 -200.61327 -200.61327 6.7294531e-05 6.2191037e-05 7.1973621e-05 6.7718936e-05 -200.61327 0 431800 -200.61327 -200.61327 1.1659889e-10 1.0091975e-10 -8.1991221e-10 1.0687891e-09 -200.61327 0 431846 -200.61327 -200.61327 -1.2711999e-08 -2.3414693e-08 -5.4715808e-09 -9.2497234e-09 -200.61327 0 Loop time of 35.8102 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 = -200.612819044 -200.613266001 -200.613266001 Force two-norm initial, final = 0.318182 1.07654e-10 Force max component initial, final = 0.211724 9.47962e-11 Final line search alpha, max atom move = 1 9.47962e-11 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.598 | 32.598 | 32.598 | 0.0 | 91.03 Neigh | 1.4033 | 1.4033 | 1.4033 | 0.0 | 3.92 Comm | 0.56404 | 0.56404 | 0.56404 | 0.0 | 1.58 Output | 0.00052881 | 0.00052881 | 0.00052881 | 0.0 | 0.00 Modify | 0.042977 | 0.042977 | 0.042977 | 0.0 | 0.12 Other | | 1.201 | | | 3.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74782 ave 74782 max 74782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74782 Ave neighs/atom = 644.672 Neighbor list builds = 118 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 431846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431846 -200.62944 -200.62944 -5.3441859 41.872281 -28.374805 -29.530034 -200.62944 0 431900 -200.6296 -200.6296 -2.0547495 -2.2055664 -1.4571033 -2.5015788 -200.6296 0 432000 -200.62961 -200.62961 0.90733793 0.45371467 1.2398215 1.0284776 -200.62961 0 432100 -200.62962 -200.62962 -0.35316223 0.1960798 -0.46371646 -0.79185003 -200.62962 0 432200 -200.62962 -200.62962 0.080518869 0.11017234 0.13025528 0.0011289927 -200.62962 0 432300 -200.62962 -200.62962 0.0066619379 0.030178525 -0.10549913 0.095306417 -200.62962 0 432400 -200.62962 -200.62962 0.0092297666 -0.0043139689 0.01573486 0.016268409 -200.62962 0 432500 -200.62962 -200.62962 -0.014800507 -0.0078017454 -0.025688456 -0.01091132 -200.62962 0 432597 -200.62962 -200.62962 -0.0034367345 -0.0052498557 -0.0029238103 -0.0021365375 -200.62962 0 Loop time of 31.521 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 = -200.629436985 -200.629618612 -200.629618612 Force two-norm initial, final = 0.238434 3.00273e-05 Force max component initial, final = 0.169579 2.12547e-05 Final line search alpha, max atom move = 1 2.12547e-05 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.576 | 28.576 | 28.576 | 0.0 | 90.66 Neigh | 1.0456 | 1.0456 | 1.0456 | 0.0 | 3.32 Comm | 0.70127 | 0.70127 | 0.70127 | 0.0 | 2.22 Output | 0.01679 | 0.01679 | 0.01679 | 0.0 | 0.05 Modify | 0.0017884 | 0.0017884 | 0.0017884 | 0.0 | 0.01 Other | | 1.18 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74862 ave 74862 max 74862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74862 Ave neighs/atom = 645.362 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 : 432597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432597 -200.63158 -200.63158 -0.76960398 27.81592 -25.894495 -4.2302375 -200.63158 0 432600 -200.6316 -200.6316 0.83980198 -0.29768917 4.0655109 -1.2484158 -200.6316 0 432700 -200.63161 -200.63161 -0.0065231355 -0.20955595 -0.11434314 0.30432968 -200.63161 0 432800 -200.63161 -200.63161 -0.022157601 -0.11663428 0.0026500017 0.047511475 -200.63161 0 432900 -200.63161 -200.63161 -0.0019201542 0.0017665571 -0.0028599137 -0.004667106 -200.63161 0 433000 -200.63161 -200.63161 -0.0010357905 3.4059305e-06 -0.0011446097 -0.0019661677 -200.63161 0 433100 -200.63161 -200.63161 0.0013242814 0.0018454503 0.00070745388 0.0014199399 -200.63161 0 433200 -200.63161 -200.63161 7.8416765e-06 -0.00033757624 0.00020009921 0.00016100206 -200.63161 0 433280 -200.63161 -200.63161 0.00011334001 -0.00017818967 0.00030812262 0.00021008708 -200.63161 0 Loop time of 27.5408 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 = -200.631582279 -200.63161322 -200.63161322 Force two-norm initial, final = 0.155012 1.72612e-06 Force max component initial, final = 0.112647 1.24801e-06 Final line search alpha, max atom move = 1 1.24801e-06 Iterations, force evaluations = 683 1365 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.801 | 25.801 | 25.801 | 0.0 | 93.68 Neigh | 0.048662 | 0.048662 | 0.048662 | 0.0 | 0.18 Comm | 0.44874 | 0.44874 | 0.44874 | 0.0 | 1.63 Output | 0.00038433 | 0.00038433 | 0.00038433 | 0.0 | 0.00 Modify | 0.021894 | 0.021894 | 0.021894 | 0.0 | 0.08 Other | | 1.22 | | | 4.43 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: 74898 ave 74898 max 74898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74898 Ave neighs/atom = 645.672 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 433280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433280 -200.61765 -200.61765 4.7250236 11.596388 -22.144692 24.723376 -200.61765 0 433300 -200.61774 -200.61774 -0.79042451 -0.59301396 -1.9079427 0.12968316 -200.61774 0 433400 -200.61775 -200.61775 -0.90938078 -0.96136816 -1.0691296 -0.69764462 -200.61775 0 433500 -200.61775 -200.61775 -0.45918522 -0.61528556 -0.84770283 0.085432732 -200.61775 0 433600 -200.61776 -200.61776 -0.32835742 -0.37574402 -0.58779188 -0.021536372 -200.61776 0 433700 -200.61776 -200.61776 0.0062471019 0.059951548 -0.006589568 -0.034620675 -200.61776 0 433800 -200.61776 -200.61776 0.00036395931 0.0043370008 -0.010689635 0.0074445126 -200.61776 0 433881 -200.61776 -200.61776 -0.0010265527 -0.0038903729 0.0041325378 -0.003321823 -200.61776 0 Loop time of 24.3926 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 = -200.617646721 -200.61776021 -200.61776021 Force two-norm initial, final = 0.143922 4.20368e-05 Force max component initial, final = 0.100122 1.67382e-05 Final line search alpha, max atom move = 1 1.67382e-05 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.594 | 22.594 | 22.594 | 0.0 | 92.63 Neigh | 0.11738 | 0.11738 | 0.11738 | 0.0 | 0.48 Comm | 0.54733 | 0.54733 | 0.54733 | 0.0 | 2.24 Output | 0.041171 | 0.041171 | 0.041171 | 0.0 | 0.17 Modify | 0.0014548 | 0.0014548 | 0.0014548 | 0.0 | 0.01 Other | | 1.091 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74898 ave 74898 max 74898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74898 Ave neighs/atom = 645.672 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 433881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433881 -200.58782 -200.58782 9.9789882 -5.8181965 -17.836565 53.591726 -200.58782 0 433900 -200.5882 -200.5882 0.95154496 0.39138087 1.2905644 1.1726897 -200.5882 0 434000 -200.58828 -200.58828 1.0439555 1.0422448 1.8370711 0.25255073 -200.58828 0 434100 -200.58828 -200.58828 0.016925125 -0.028770221 0.083835926 -0.0042903299 -200.58828 0 434200 -200.58828 -200.58828 0.029373362 0.0042112025 -0.0072611506 0.091170035 -200.58828 0 434300 -200.58828 -200.58828 0.064613022 0.056488494 0.10143856 0.035912011 -200.58828 0 434400 -200.58828 -200.58828 0.0062009908 -0.0034371144 0.023513774 -0.0014736869 -200.58828 0 434500 -200.58828 -200.58828 0.0007689015 0.0025445351 -0.00022625922 -1.1571344e-05 -200.58828 0 434600 -200.58828 -200.58828 -5.7484712e-07 -2.8279552e-05 1.5436516e-05 1.1118495e-05 -200.58828 0 434700 -200.58828 -200.58828 1.049805e-05 5.745739e-06 8.843789e-06 1.6904623e-05 -200.58828 0 434757 -200.58828 -200.58828 4.1306672e-06 8.6113038e-06 6.4588229e-06 -2.678125e-06 -200.58828 0 Loop time of 35.7599 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 = -200.587819349 -200.588276841 -200.588276841 Force two-norm initial, final = 0.234042 5.75541e-08 Force max component initial, final = 0.217039 3.48795e-08 Final line search alpha, max atom move = 1 3.48795e-08 Iterations, force evaluations = 876 1751 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.182 | 33.182 | 33.182 | 0.0 | 92.79 Neigh | 0.53615 | 0.53615 | 0.53615 | 0.0 | 1.50 Comm | 0.53579 | 0.53579 | 0.53579 | 0.0 | 1.50 Output | 0.0005157 | 0.0005157 | 0.0005157 | 0.0 | 0.00 Modify | 0.022396 | 0.022396 | 0.022396 | 0.0 | 0.06 Other | | 1.483 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74918 ave 74918 max 74918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74918 Ave neighs/atom = 645.845 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 : 434757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434757 -200.54412 -200.54412 14.397206 -23.022672 -13.351523 79.565813 -200.54412 0 434800 -200.54503 -200.54503 0.70467391 0.4874076 0.71759752 0.90901662 -200.54503 0 434900 -200.5451 -200.5451 -0.55740439 -0.21136341 -1.4547406 -0.0061091157 -200.5451 0 435000 -200.5451 -200.5451 -0.0010226941 0.043221139 0.012230985 -0.058520206 -200.5451 0 435100 -200.5451 -200.5451 -0.0045521582 -0.016638212 0.040923075 -0.037941338 -200.5451 0 435200 -200.5451 -200.5451 0.01027851 0.0093359714 0.0036878794 0.01781168 -200.5451 0 435300 -200.5451 -200.5451 0.019924852 0.027745312 0.073279126 -0.041249882 -200.5451 0 435400 -200.5451 -200.5451 0.0067233203 0.008986378 0.011942568 -0.00075898498 -200.5451 0 435500 -200.5451 -200.5451 0.0063570041 0.010830215 0.0024225873 0.0058182095 -200.5451 0 435600 -200.5451 -200.5451 3.6618513e-05 6.5667914e-05 1.8274905e-05 2.591272e-05 -200.5451 0 435646 -200.5451 -200.5451 4.0616886e-05 2.0265609e-05 4.6191574e-05 5.5393474e-05 -200.5451 0 Loop time of 36.708 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 = -200.544119602 -200.545096567 -200.545096567 Force two-norm initial, final = 0.345793 3.19625e-07 Force max component initial, final = 0.322259 2.24316e-07 Final line search alpha, max atom move = 1 2.24316e-07 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.884 | 33.884 | 33.884 | 0.0 | 92.31 Neigh | 0.77683 | 0.77683 | 0.77683 | 0.0 | 2.12 Comm | 0.63493 | 0.63493 | 0.63493 | 0.0 | 1.73 Output | 0.00053692 | 0.00053692 | 0.00053692 | 0.0 | 0.00 Modify | 0.022507 | 0.022507 | 0.022507 | 0.0 | 0.06 Other | | 1.389 | | | 3.78 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: 74906 ave 74906 max 74906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74906 Ave neighs/atom = 645.741 Neighbor list builds = 74 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 : 435646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435646 -200.48991 -200.48991 18.011283 -37.382277 -9.0136346 100.42976 -200.48991 0 435700 -200.49135 -200.49135 1.8704587 7.6435161 -10.688414 8.6562736 -200.49135 0 435800 -200.49142 -200.49142 0.21856809 0.13868692 0.43481999 0.082197347 -200.49142 0 435900 -200.49142 -200.49142 0.22647935 0.13558329 0.11874572 0.42510903 -200.49142 0 436000 -200.49142 -200.49142 0.0055975045 0.011223539 -0.00060981704 0.0061787912 -200.49142 0 436100 -200.49142 -200.49142 0.054849789 0.069764227 0.034126212 0.060658929 -200.49142 0 436200 -200.49142 -200.49142 0.0019958622 0.00082650178 0.0035050653 0.0016560196 -200.49142 0 436300 -200.49142 -200.49142 8.1539424e-05 -0.00017540575 0.00022270064 0.00019732338 -200.49142 0 436400 -200.49142 -200.49142 -4.334979e-08 8.2681425e-07 8.8008244e-07 -1.8369461e-06 -200.49142 0 436440 -200.49142 -200.49142 1.0710748e-10 -1.9399955e-08 -2.2369833e-08 4.2091111e-08 -200.49142 0 Loop time of 33.4084 on 1 procs for 794 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.489907657 -200.491420809 -200.491420809 Force two-norm initial, final = 0.442939 2.61342e-10 Force max component initial, final = 0.406815 1.70465e-10 Final line search alpha, max atom move = 1 1.70465e-10 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.211 | 30.211 | 30.211 | 0.0 | 90.43 Neigh | 1.3316 | 1.3316 | 1.3316 | 0.0 | 3.99 Comm | 0.4509 | 0.4509 | 0.4509 | 0.0 | 1.35 Output | 0.016734 | 0.016734 | 0.016734 | 0.0 | 0.05 Modify | 0.0018766 | 0.0018766 | 0.0018766 | 0.0 | 0.01 Other | | 1.396 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74914 ave 74914 max 74914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74914 Ave neighs/atom = 645.81 Neighbor list builds = 113 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 : 436440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436440 -200.42922 -200.42922 20.8043 -47.358355 -5.1637569 114.93501 -200.42922 0 436500 -200.43107 -200.43107 -4.8940169 -2.7638081 -8.4101993 -3.5080432 -200.43107 0 436600 -200.43112 -200.43112 -0.36103585 -0.23415775 0.19375222 -1.042702 -200.43112 0 436700 -200.43113 -200.43113 0.03638966 -0.18092439 0.68698619 -0.39689282 -200.43113 0 436800 -200.43113 -200.43113 0.15311361 0.30296 0.31677794 -0.16039713 -200.43113 0 436900 -200.43113 -200.43113 0.094770988 0.16460617 0.15152034 -0.031813542 -200.43113 0 437000 -200.43113 -200.43113 0.0033003137 0.0057060216 0.0025406948 0.0016542248 -200.43113 0 437100 -200.43113 -200.43113 0.0019025788 0.0061814608 0.0033124704 -0.0037861948 -200.43113 0 437156 -200.43113 -200.43113 -1.3714255e-05 -1.821678e-05 1.9932203e-05 -4.2858188e-05 -200.43113 0 Loop time of 31.7062 on 1 procs for 716 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.429220239 -200.431132831 -200.431132831 Force two-norm initial, final = 0.512169 1.03907e-06 Force max component initial, final = 0.46565 2.48681e-07 Final line search alpha, max atom move = 0.5 1.2434e-07 Iterations, force evaluations = 716 1431 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.511 | 28.511 | 28.511 | 0.0 | 89.92 Neigh | 1.5345 | 1.5345 | 1.5345 | 0.0 | 4.84 Comm | 0.47728 | 0.47728 | 0.47728 | 0.0 | 1.51 Output | 0.00043201 | 0.00043201 | 0.00043201 | 0.0 | 0.00 Modify | 0.0017388 | 0.0017388 | 0.0017388 | 0.0 | 0.01 Other | | 1.182 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9353 ave 9353 max 9353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74814 ave 74814 max 74814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74814 Ave neighs/atom = 644.948 Neighbor list builds = 135 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 437156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437156 -200.36611 -200.36611 21.774657 -53.937845 -2.1736221 121.43544 -200.36611 0 437200 -200.3681 -200.3681 0.69231944 4.176287 1.9802906 -4.0796193 -200.3681 0 437300 -200.36819 -200.36819 0.21771892 0.57228534 0.34821617 -0.26734476 -200.36819 0 437400 -200.36819 -200.36819 0.14491361 -0.14850766 0.26846422 0.31478426 -200.36819 0 437500 -200.36819 -200.36819 -0.13007373 -0.23784447 -0.45407506 0.30169833 -200.36819 0 437600 -200.36819 -200.36819 -0.21761096 -0.17595566 -0.30796038 -0.16891683 -200.36819 0 437700 -200.36819 -200.36819 -0.0565433 -0.078391733 -0.039590568 -0.051647598 -200.36819 0 437800 -200.36819 -200.36819 0.014954782 0.1547035 -0.060366967 -0.049472185 -200.36819 0 437900 -200.36819 -200.36819 -0.00087916969 -0.019077775 0.016918588 -0.00047832281 -200.36819 0 437915 -200.36819 -200.36819 -8.8774265e-05 -0.0024243874 0.0039942348 -0.0018361702 -200.36819 0 Loop time of 33.2563 on 1 procs for 759 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 = -200.366109032 -200.368190569 -200.368190569 Force two-norm initial, final = 0.546868 2.07365e-05 Force max component initial, final = 0.492083 1.61876e-05 Final line search alpha, max atom move = 1 1.61876e-05 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.572 | 30.572 | 30.572 | 0.0 | 91.93 Neigh | 0.85096 | 0.85096 | 0.85096 | 0.0 | 2.56 Comm | 0.5587 | 0.5587 | 0.5587 | 0.0 | 1.68 Output | 0.00048018 | 0.00048018 | 0.00048018 | 0.0 | 0.00 Modify | 0.0018861 | 0.0018861 | 0.0018861 | 0.0 | 0.01 Other | | 1.272 | | | 3.83 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: 74774 ave 74774 max 74774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74774 Ave neighs/atom = 644.603 Neighbor list builds = 74 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 : 437915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437915 -200.30423 -200.30423 21.870679 -55.80182 -0.10810757 121.52197 -200.30423 0 438000 -200.3062 -200.3062 0.73632177 0.2041634 0.53069281 1.4741091 -200.3062 0 438100 -200.30625 -200.30625 -0.01015315 -0.037764739 0.03065472 -0.023349433 -200.30625 0 438200 -200.30625 -200.30625 0.21025627 0.09789338 0.33711897 0.19575645 -200.30625 0 438300 -200.30625 -200.30625 -0.05864649 -0.068630774 -0.091416597 -0.015892101 -200.30625 0 438400 -200.30625 -200.30625 -0.012665917 -0.056721435 0.054360122 -0.035636439 -200.30625 0 438500 -200.30625 -200.30625 0.00026963823 0.0012435584 -0.0092561423 0.0088214986 -200.30625 0 438600 -200.30625 -200.30625 0.0062209068 -0.00043102118 -0.00098591837 0.02007966 -200.30625 0 438661 -200.30625 -200.30625 0.0016888265 -0.0014983532 -0.0022315695 0.0087964023 -200.30625 0 Loop time of 33.0527 on 1 procs for 746 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 = -200.304231541 -200.306246947 -200.306246947 Force two-norm initial, final = 0.550093 4.00619e-05 Force max component initial, final = 0.492538 3.56455e-05 Final line search alpha, max atom move = 1 3.56455e-05 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.417 | 30.417 | 30.417 | 0.0 | 92.03 Neigh | 1.0606 | 1.0606 | 1.0606 | 0.0 | 3.21 Comm | 0.51576 | 0.51576 | 0.51576 | 0.0 | 1.56 Output | 0.00039291 | 0.00039291 | 0.00039291 | 0.0 | 0.00 Modify | 0.0018678 | 0.0018678 | 0.0018678 | 0.0 | 0.01 Other | | 1.057 | | | 3.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74910 ave 74910 max 74910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74910 Ave neighs/atom = 645.776 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 : 438661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438661 -200.24663 -200.24663 20.321112 -54.682336 1.3439376 114.30173 -200.24663 0 438700 -200.24825 -200.24825 -15.088558 -6.3094813 -32.793546 -6.1626477 -200.24825 0 438800 -200.24838 -200.24838 0.59423854 0.86111618 0.51352725 0.40807219 -200.24838 0 438900 -200.24839 -200.24839 -0.29141575 -0.41430339 -0.449726 -0.010217839 -200.24839 0 439000 -200.24839 -200.24839 -0.015923295 0.017652611 0.040303738 -0.10572623 -200.24839 0 439100 -200.24839 -200.24839 0.02317371 0.075789577 -0.011022391 0.0047539448 -200.24839 0 439200 -200.24839 -200.24839 -0.0077199177 0.084800247 -0.02127018 -0.08668982 -200.24839 0 439300 -200.24839 -200.24839 -8.6547828e-05 -0.0043545959 -0.0019603199 0.0060552723 -200.24839 0 439400 -200.24839 -200.24839 0.0059281791 0.0047208385 0.0049848991 0.0080787996 -200.24839 0 439500 -200.24839 -200.24839 0.0016552561 0.0013882013 0.0016822267 0.0018953402 -200.24839 0 439600 -200.24839 -200.24839 0.0005093312 0.00012045134 7.6619767e-05 0.0013309225 -200.24839 0 439700 -200.24839 -200.24839 0.00061010854 0.00018060602 0.00022915519 0.0014205644 -200.24839 0 439790 -200.24839 -200.24839 3.1096744e-07 2.1464913e-06 -7.7188912e-07 -4.4169987e-07 -200.24839 0 Loop time of 49.388 on 1 procs for 1129 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.246633058 -200.248387346 -200.248387346 Force two-norm initial, final = 0.52119 1.43798e-07 Force max component initial, final = 0.463375 3.30353e-08 Final line search alpha, max atom move = 0.5 1.65177e-08 Iterations, force evaluations = 1129 2257 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.231 | 45.231 | 45.231 | 0.0 | 91.58 Neigh | 1.4279 | 1.4279 | 1.4279 | 0.0 | 2.89 Comm | 0.93856 | 0.93856 | 0.93856 | 0.0 | 1.90 Output | 0.0006218 | 0.0006218 | 0.0006218 | 0.0 | 0.00 Modify | 0.043324 | 0.043324 | 0.043324 | 0.0 | 0.09 Other | | 1.747 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74906 ave 74906 max 74906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74906 Ave neighs/atom = 645.741 Neighbor list builds = 114 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 439790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439790 -200.19573 -200.19573 17.955275 -50.09938 1.8537276 102.11148 -200.19573 0 439800 -200.1968 -200.1968 4.4193691 -8.49527 25.733858 -3.9804807 -200.1968 0 439900 -200.1971 -200.1971 1.6340098 3.2092474 -0.72416289 2.4169448 -200.1971 0 440000 -200.19711 -200.19711 -0.24543747 0.11758766 -0.29927619 -0.55462388 -200.19711 0 440100 -200.19711 -200.19711 -0.21731921 -0.24190957 -0.14972871 -0.26031936 -200.19711 0 440200 -200.19711 -200.19711 -0.044840152 0.035373007 -0.0119773 -0.15791616 -200.19711 0 440300 -200.19711 -200.19711 0.0054956984 0.0016583592 0.0012460265 0.013582709 -200.19711 0 440382 -200.19711 -200.19711 -0.0037135973 -0.010736888 -0.0072223256 0.0068184213 -200.19711 0 Loop time of 26.1341 on 1 procs for 592 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 = -200.195734363 -200.197106956 -200.197106956 Force two-norm initial, final = 0.467816 6.03578e-05 Force max component initial, final = 0.414042 4.35544e-05 Final line search alpha, max atom move = 1 4.35544e-05 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.33 | 23.33 | 23.33 | 0.0 | 89.27 Neigh | 1.0562 | 1.0562 | 1.0562 | 0.0 | 4.04 Comm | 0.5536 | 0.5536 | 0.5536 | 0.0 | 2.12 Output | 0.020801 | 0.020801 | 0.020801 | 0.0 | 0.08 Modify | 0.021812 | 0.021812 | 0.021812 | 0.0 | 0.08 Other | | 1.152 | | | 4.41 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: 74858 ave 74858 max 74858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74858 Ave neighs/atom = 645.328 Neighbor list builds = 79 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 : 440382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440382 -200.15333 -200.15333 15.22182 -42.288637 2.1594318 85.794665 -200.15333 0 440400 -200.15414 -200.15414 -1.6189213 -3.6973942 -0.73139168 -0.42797793 -200.15414 0 440500 -200.15428 -200.15428 -1.1791869 0.90821069 0.14583383 -4.5916054 -200.15428 0 440600 -200.15429 -200.15429 -0.44379492 -0.58684925 -0.43136702 -0.31316849 -200.15429 0 440700 -200.15429 -200.15429 0.053486064 -0.20599844 0.17612639 0.19033025 -200.15429 0 440800 -200.15429 -200.15429 0.03040901 -0.020250829 0.10318153 0.0082963298 -200.15429 0 440900 -200.15429 -200.15429 0.061132087 0.039194823 0.077900787 0.06630065 -200.15429 0 441000 -200.15429 -200.15429 0.07530814 0.049307871 0.096995905 0.079620643 -200.15429 0 441100 -200.15429 -200.15429 -0.034561628 -0.073333256 -0.035766466 0.005414838 -200.15429 0 441200 -200.15429 -200.15429 0.010459458 0.0060789525 0.027113739 -0.0018143169 -200.15429 0 441300 -200.15429 -200.15429 -0.0019740292 -0.0012785863 -0.003590173 -0.0010533282 -200.15429 0 441400 -200.15429 -200.15429 0.0027761723 0.0038617717 0.0094481779 -0.0049814327 -200.15429 0 441500 -200.15429 -200.15429 0.00038176891 0.00063333441 0.00062820983 -0.0001162375 -200.15429 0 441587 -200.15429 -200.15429 -0.00031050678 -0.00026013425 -0.00026232536 -0.00040906074 -200.15429 0 Loop time of 52.324 on 1 procs for 1205 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 = -200.153333798 -200.154290151 -200.154290151 Force two-norm initial, final = 0.393455 2.45093e-06 Force max component initial, final = 0.347946 1.65878e-06 Final line search alpha, max atom move = 1 1.65878e-06 Iterations, force evaluations = 1205 2410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.05 | 48.05 | 48.05 | 0.0 | 91.83 Neigh | 0.99211 | 0.99211 | 0.99211 | 0.0 | 1.90 Comm | 0.88726 | 0.88726 | 0.88726 | 0.0 | 1.70 Output | 0.0007081 | 0.0007081 | 0.0007081 | 0.0 | 0.00 Modify | 0.023331 | 0.023331 | 0.023331 | 0.0 | 0.04 Other | | 2.371 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74806 ave 74806 max 74806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74806 Ave neighs/atom = 644.879 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 : 441587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441587 -200.12076 -200.12076 11.523703 -33.121575 2.0040187 65.688665 -200.12076 0 441600 -200.1212 -200.1212 -5.7109052 7.6841808 -11.108041 -13.708856 -200.1212 0 441700 -200.12131 -200.12131 0.85018405 -0.011716255 3.119403 -0.55713458 -200.12131 0 441800 -200.12133 -200.12133 -0.16598904 -0.9676712 -0.32529871 0.79500279 -200.12133 0 441900 -200.12133 -200.12133 -0.29712375 0.14783962 -1.2768964 0.23768547 -200.12133 0 442000 -200.12133 -200.12133 0.078523725 0.088655229 0.11730631 0.029609635 -200.12133 0 442100 -200.12133 -200.12133 0.0060459017 -0.013924851 -0.046366011 0.078428567 -200.12133 0 442200 -200.12133 -200.12133 -0.0068342157 -0.027008368 -0.016383673 0.022889394 -200.12133 0 442300 -200.12133 -200.12133 -0.0034513693 0.030274752 0.026192177 -0.066821037 -200.12133 0 442400 -200.12133 -200.12133 -0.0089052984 -0.0039860879 -0.0073153544 -0.015414453 -200.12133 0 442500 -200.12133 -200.12133 0.0014872698 -0.00050732872 0.0018160772 0.0031530609 -200.12133 0 442600 -200.12133 -200.12133 -0.00039051061 -0.00035820407 -0.00076052086 -5.2806887e-05 -200.12133 0 442661 -200.12133 -200.12133 2.1932746e-09 1.2475189e-06 5.4902397e-09 -1.2464293e-06 -200.12133 0 Loop time of 47.4849 on 1 procs for 1074 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.120761494 -200.121326338 -200.121326338 Force two-norm initial, final = 0.302692 2.1466e-08 Force max component initial, final = 0.266446 5.6153e-09 Final line search alpha, max atom move = 1 5.6153e-09 Iterations, force evaluations = 1074 2145 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.094 | 43.094 | 43.094 | 0.0 | 90.75 Neigh | 1.7848 | 1.7848 | 1.7848 | 0.0 | 3.76 Comm | 0.92416 | 0.92416 | 0.92416 | 0.0 | 1.95 Output | 0.00058627 | 0.00058627 | 0.00058627 | 0.0 | 0.00 Modify | 0.0025809 | 0.0025809 | 0.0025809 | 0.0 | 0.01 Other | | 1.679 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74770 ave 74770 max 74770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74770 Ave neighs/atom = 644.569 Neighbor list builds = 138 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 442661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442661 -200.09891 -200.09891 7.6887008 -22.433588 1.3435594 44.156131 -200.09891 0 442700 -200.09915 -200.09915 0.62202679 1.4554681 -0.78674709 1.1973594 -200.09915 0 442800 -200.09916 -200.09916 0.48202039 0.018184142 0.97637267 0.45150435 -200.09916 0 442900 -200.09916 -200.09916 -0.024552036 -0.090191347 -0.00014487097 0.016680111 -200.09916 0 443000 -200.09916 -200.09916 -0.063289214 -0.17425815 -0.063682851 0.048073363 -200.09916 0 443100 -200.09916 -200.09916 -0.01655128 -0.040767743 -0.020803278 0.011917182 -200.09916 0 443200 -200.09916 -200.09916 0.0069610366 0.012427426 0.0028483149 0.0056073687 -200.09916 0 443300 -200.09916 -200.09916 0.0049359553 -0.01175447 0.018621254 0.0079410823 -200.09916 0 443400 -200.09916 -200.09916 -0.018921107 -0.016945327 -0.043039106 0.0032211125 -200.09916 0 443474 -200.09916 -200.09916 -0.000223662 -8.3349511e-05 0.00036175836 -0.00094939485 -200.09916 0 Loop time of 35.2179 on 1 procs for 813 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 = -200.098906947 -200.099163898 -200.099163898 Force two-norm initial, final = 0.203812 4.98431e-06 Force max component initial, final = 0.179127 3.85116e-06 Final line search alpha, max atom move = 1 3.85116e-06 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.731 | 32.731 | 32.731 | 0.0 | 92.94 Neigh | 0.57787 | 0.57787 | 0.57787 | 0.0 | 1.64 Comm | 0.43054 | 0.43054 | 0.43054 | 0.0 | 1.22 Output | 0.00045347 | 0.00045347 | 0.00045347 | 0.0 | 0.00 Modify | 0.022379 | 0.022379 | 0.022379 | 0.0 | 0.06 Other | | 1.455 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74766 ave 74766 max 74766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74766 Ave neighs/atom = 644.534 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 : 443474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443474 -200.08832 -200.08832 3.6600048 -11.088416 0.75294256 21.315488 -200.08832 0 443500 -200.08838 -200.08838 1.8110168 2.5952924 1.1994301 1.638328 -200.08838 0 443600 -200.08838 -200.08838 -0.46391117 -0.21884856 -0.45642455 -0.71646041 -200.08838 0 443700 -200.08838 -200.08838 0.03664685 0.13242253 -0.13327012 0.11078814 -200.08838 0 443800 -200.08838 -200.08838 -0.17408019 -0.20788236 -0.11875842 -0.1955998 -200.08838 0 443900 -200.08838 -200.08838 0.017598922 0.0037272117 -0.017988817 0.067058372 -200.08838 0 444000 -200.08838 -200.08838 0.041867322 0.12495576 0.08047671 -0.079830498 -200.08838 0 444100 -200.08838 -200.08838 0.0016877926 0.00021486519 0.0011340885 0.0037144242 -200.08838 0 444200 -200.08838 -200.08838 2.5987458e-05 2.0554821e-05 2.2426366e-05 3.4981188e-05 -200.08838 0 444297 -200.08838 -200.08838 9.1874666e-09 -1.2039397e-08 3.830919e-08 1.2926073e-09 -200.08838 0 Loop time of 35.5045 on 1 procs for 823 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.088319271 -200.088384012 -200.088384012 Force two-norm initial, final = 0.0989841 4.34519e-10 Force max component initial, final = 0.0864771 1.55424e-10 Final line search alpha, max atom move = 0.5 7.77119e-11 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.874 | 32.874 | 32.874 | 0.0 | 92.59 Neigh | 0.37318 | 0.37318 | 0.37318 | 0.0 | 1.05 Comm | 0.51239 | 0.51239 | 0.51239 | 0.0 | 1.44 Output | 0.00044513 | 0.00044513 | 0.00044513 | 0.0 | 0.00 Modify | 0.0019815 | 0.0019815 | 0.0019815 | 0.0 | 0.01 Other | | 1.743 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9378 ave 9378 max 9378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74726 ave 74726 max 74726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74726 Ave neighs/atom = 644.19 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 : 444297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444297 -200.08925 -200.08925 -0.34986556 0.76209454 -0.16483442 -1.6468568 -200.08925 0 444300 -200.08925 -200.08925 0.57285734 -3.7273643 7.1824374 -1.7365011 -200.08925 0 444400 -200.08926 -200.08926 0.1426152 0.088476639 0.15271662 0.18665235 -200.08926 0 444500 -200.08926 -200.08926 -0.021522756 -0.04298821 0.11986347 -0.14144353 -200.08926 0 444600 -200.08926 -200.08926 -0.071110493 0.024877126 -0.10240381 -0.1358048 -200.08926 0 444700 -200.08926 -200.08926 0.0025902807 0.046093069 0.043653454 -0.081975681 -200.08926 0 444800 -200.08926 -200.08926 -0.0017371256 -0.0036382016 -0.0045092434 0.0029360683 -200.08926 0 444900 -200.08926 -200.08926 -0.00058578938 -0.00069787846 -0.0006574676 -0.00040202208 -200.08926 0 445000 -200.08926 -200.08926 -1.621689e-05 -7.9024711e-05 -0.00014096426 0.0001713383 -200.08926 0 445100 -200.08926 -200.08926 2.5474845e-08 8.3414298e-08 2.2515908e-08 -2.9505671e-08 -200.08926 0 445186 -200.08926 -200.08926 7.8445429e-09 -6.3960502e-09 1.6452948e-08 1.3476731e-08 -200.08926 0 Loop time of 37.9167 on 1 procs for 889 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 = -200.089253022 -200.089258775 -200.089258775 Force two-norm initial, final = 0.00897389 1.04281e-10 Force max component initial, final = 0.00668158 6.67523e-11 Final line search alpha, max atom move = 1 6.67523e-11 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.794 | 35.794 | 35.794 | 0.0 | 94.40 Neigh | 0.020186 | 0.020186 | 0.020186 | 0.0 | 0.05 Comm | 0.55149 | 0.55149 | 0.55149 | 0.0 | 1.45 Output | 0.00049162 | 0.00049162 | 0.00049162 | 0.0 | 0.00 Modify | 0.0021536 | 0.0021536 | 0.0021536 | 0.0 | 0.01 Other | | 1.549 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74746 ave 74746 max 74746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74746 Ave neighs/atom = 644.362 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 : 445186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445186 -200.10168 -200.10168 -4.4624303 12.47465 -0.85037308 -25.011568 -200.10168 0 445200 -200.10175 -200.10175 -3.3215448 -9.9741199 1.618805 -1.6093196 -200.10175 0 445300 -200.10177 -200.10177 -0.41437052 -0.43405441 -0.18997492 -0.61908222 -200.10177 0 445400 -200.10177 -200.10177 -0.08001317 -0.29291987 -0.13807473 0.19095508 -200.10177 0 445500 -200.10177 -200.10177 -0.20219412 -0.37362652 -0.4373073 0.20435147 -200.10177 0 445600 -200.10177 -200.10177 0.012764714 -0.0023212731 0.006549501 0.034065914 -200.10177 0 445700 -200.10177 -200.10177 -0.0029801493 -0.032642107 -0.014801496 0.038503156 -200.10177 0 445800 -200.10177 -200.10177 0.025609114 0.027637148 0.016379157 0.032811036 -200.10177 0 445900 -200.10177 -200.10177 0.0024846408 0.0012584702 0.002839159 0.0033562933 -200.10177 0 446000 -200.10177 -200.10177 0.0020651956 0.0026006416 0.00073679749 0.0028581478 -200.10177 0 446100 -200.10177 -200.10177 -0.0012406663 0.0039918471 -0.00038486333 -0.0073289825 -200.10177 0 446200 -200.10177 -200.10177 -0.00016807586 -0.0014371532 -0.0003291029 0.0012620285 -200.10177 0 446300 -200.10177 -200.10177 -0.0015642644 -0.0015769565 -0.001526721 -0.0015891157 -200.10177 0 446400 -200.10177 -200.10177 -7.2780811e-09 -1.2435245e-06 -5.3478121e-07 1.7564715e-06 -200.10177 0 446489 -200.10177 -200.10177 1.8924342e-09 3.6154084e-09 -2.6487851e-09 4.7106793e-09 -200.10177 0 Loop time of 52.9624 on 1 procs for 1303 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.101684631 -200.101769836 -200.101769836 Force two-norm initial, final = 0.115061 6.53845e-11 Force max component initial, final = 0.101476 1.91126e-11 Final line search alpha, max atom move = 1 1.91126e-11 Iterations, force evaluations = 1303 2606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.677 | 49.677 | 49.677 | 0.0 | 93.80 Neigh | 0.2911 | 0.2911 | 0.2911 | 0.0 | 0.55 Comm | 0.8408 | 0.8408 | 0.8408 | 0.0 | 1.59 Output | 0.00069594 | 0.00069594 | 0.00069594 | 0.0 | 0.00 Modify | 0.0031059 | 0.0031059 | 0.0031059 | 0.0 | 0.01 Other | | 2.15 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74722 ave 74722 max 74722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74722 Ave neighs/atom = 644.155 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 : 446489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446489 -200.12532 -200.12532 -8.1211148 23.59327 -1.1650671 -46.791547 -200.12532 0 446500 -200.12555 -200.12555 -0.43464967 -0.60022699 -0.94769331 0.24397129 -200.12555 0 446600 -200.12561 -200.12561 0.18300078 0.57526047 -0.61804005 0.59178192 -200.12561 0 446700 -200.12561 -200.12561 -0.14384023 0.089143412 -0.77089479 0.25023069 -200.12561 0 446800 -200.12561 -200.12561 0.085418041 0.067809965 -0.0093260077 0.19777017 -200.12561 0 446900 -200.12561 -200.12561 -0.078149796 -0.097561104 -0.23706825 0.10017997 -200.12561 0 447000 -200.12561 -200.12561 0.043607303 0.050980382 0.027729809 0.052111717 -200.12561 0 447100 -200.12561 -200.12561 -0.0079601757 -0.02329444 0.029432807 -0.030018894 -200.12561 0 447200 -200.12561 -200.12561 -0.0021061732 0.00030751974 -0.0090109732 0.0023849338 -200.12561 0 447300 -200.12561 -200.12561 -0.0221182 0.0037886198 -0.052163034 -0.017980185 -200.12561 0 447400 -200.12561 -200.12561 -0.00089949036 -0.0014450462 -0.0013227987 6.9373759e-05 -200.12561 0 447500 -200.12561 -200.12561 -0.0035603996 0.00092276331 -0.0087452626 -0.0028586995 -200.12561 0 447600 -200.12561 -200.12561 0.00038372297 0.00012410718 0.00081102751 0.00021603424 -200.12561 0 447700 -200.12561 -200.12561 -0.00081603888 0.00094126369 -0.0028115599 -0.00057782041 -200.12561 0 447800 -200.12561 -200.12561 -3.315405e-05 -7.0857212e-06 -2.2031967e-05 -7.0344461e-05 -200.12561 0 447900 -200.12561 -200.12561 -2.3276074e-07 6.417664e-07 3.285726e-06 -4.6257746e-06 -200.12561 0 447927 -200.12561 -200.12561 -2.3445269e-09 -7.8917722e-08 -8.0525494e-08 1.5240964e-07 -200.12561 0 Loop time of 59.7786 on 1 procs for 1438 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.125316699 -200.125608753 -200.125608753 Force two-norm initial, final = 0.215581 2.25979e-09 Force max component initial, final = 0.189831 6.1836e-10 Final line search alpha, max atom move = 0.5 3.0918e-10 Iterations, force evaluations = 1438 2875 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.494 | 55.494 | 55.494 | 0.0 | 92.83 Neigh | 0.38425 | 0.38425 | 0.38425 | 0.0 | 0.64 Comm | 1.0928 | 1.0928 | 1.0928 | 0.0 | 1.83 Output | 0.00086474 | 0.00086474 | 0.00086474 | 0.0 | 0.00 Modify | 0.0034499 | 0.0034499 | 0.0034499 | 0.0 | 0.01 Other | | 2.803 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74750 ave 74750 max 74750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74750 Ave neighs/atom = 644.397 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 447927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447927 -200.15955 -200.15955 -11.659205 33.52727 -1.6590938 -66.845791 -200.15955 0 448000 -200.1601 -200.1601 0.15411933 -1.9992044 1.4959768 0.96558559 -200.1601 0 448100 -200.16014 -200.16014 1.0534031 1.2228845 1.0512704 0.88605433 -200.16014 0 448200 -200.16015 -200.16015 -0.16853993 0.008795077 -0.10169244 -0.41272245 -200.16015 0 448300 -200.16015 -200.16015 -0.050458312 -0.060407076 -0.039363945 -0.051603916 -200.16015 0 448400 -200.16015 -200.16015 -0.089757987 -0.0090647796 -0.12427772 -0.13593147 -200.16015 0 448500 -200.16015 -200.16015 -0.023737401 -0.027435477 -0.009954846 -0.03382188 -200.16015 0 448600 -200.16015 -200.16015 0.0026504735 0.0066275057 0.0047146175 -0.0033907026 -200.16015 0 448700 -200.16015 -200.16015 0.0017597602 0.0013419406 0.00033749038 0.0035998496 -200.16015 0 448800 -200.16015 -200.16015 0.0090944122 0.0082940304 0.0067281621 0.012261044 -200.16015 0 448900 -200.16015 -200.16015 -0.00030759867 -9.6160241e-05 0.00074364918 -0.001570285 -200.16015 0 449000 -200.16015 -200.16015 -7.7854751e-06 -5.1594352e-05 -2.9280932e-05 5.7518859e-05 -200.16015 0 449059 -200.16015 -200.16015 8.7840186e-09 2.3410975e-07 2.2717419e-07 -4.3493188e-07 -200.16015 0 Loop time of 46.9872 on 1 procs for 1132 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.159545944 -200.160149517 -200.160149517 Force two-norm initial, final = 0.307646 2.75016e-09 Force max component initial, final = 0.271168 1.76452e-09 Final line search alpha, max atom move = 0.5 8.82258e-10 Iterations, force evaluations = 1132 2264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.951 | 42.951 | 42.951 | 0.0 | 91.41 Neigh | 1.4057 | 1.4057 | 1.4057 | 0.0 | 2.99 Comm | 0.9986 | 0.9986 | 0.9986 | 0.0 | 2.13 Output | 0.00062108 | 0.00062108 | 0.00062108 | 0.0 | 0.00 Modify | 0.023084 | 0.023084 | 0.023084 | 0.0 | 0.05 Other | | 1.608 | | | 3.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74782 ave 74782 max 74782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74782 Ave neighs/atom = 644.672 Neighbor list builds = 130 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 : 449059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449059 -200.20338 -200.20338 -15.192726 41.543681 -2.0431489 -85.078711 -200.20338 0 449100 -200.20428 -200.20428 1.9985159 6.2846849 -2.7730626 2.4839254 -200.20428 0 449200 -200.20436 -200.20436 0.62960702 0.2504742 0.56633133 1.0720155 -200.20436 0 449300 -200.20437 -200.20437 -0.75525618 -0.51014894 -1.0763326 -0.67928703 -200.20437 0 449400 -200.20437 -200.20437 -0.14414261 -0.24717027 -0.28689425 0.10163669 -200.20437 0 449500 -200.20437 -200.20437 -0.14505769 -0.2407777 -0.20886268 0.014467289 -200.20437 0 449600 -200.20437 -200.20437 0.08471397 0.073041171 0.031539239 0.1495615 -200.20437 0 449700 -200.20437 -200.20437 -0.10595432 -0.057442874 -0.054460374 -0.20595971 -200.20437 0 449800 -200.20437 -200.20437 0.0012980154 0.0022600791 3.7836436e-05 0.0015961308 -200.20437 0 449900 -200.20437 -200.20437 -0.012973414 -0.0039111522 -0.027997244 -0.0070118444 -200.20437 0 450000 -200.20437 -200.20437 -0.0045745897 -0.0067883641 -0.0031626221 -0.0037727829 -200.20437 0 450005 -200.20437 -200.20437 0.0037085733 0.0071522658 -0.00056957427 0.0045430284 -200.20437 0 Loop time of 39.1423 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 = -200.20338487 -200.204372527 -200.204372527 Force two-norm initial, final = 0.389479 3.89668e-05 Force max component initial, final = 0.345088 2.89998e-05 Final line search alpha, max atom move = 1 2.89998e-05 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.826 | 35.826 | 35.826 | 0.0 | 91.53 Neigh | 1.1025 | 1.1025 | 1.1025 | 0.0 | 2.82 Comm | 0.64138 | 0.64138 | 0.64138 | 0.0 | 1.64 Output | 0.00054884 | 0.00054884 | 0.00054884 | 0.0 | 0.00 Modify | 0.02265 | 0.02265 | 0.02265 | 0.0 | 0.06 Other | | 1.549 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74850 ave 74850 max 74850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74850 Ave neighs/atom = 645.259 Neighbor list builds = 100 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 450005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450005 -200.25544 -200.25544 -17.45625 48.693684 -1.7182018 -99.344231 -200.25544 0 450100 -200.2568 -200.2568 -0.4203037 0.2399791 -0.12606809 -1.3748221 -200.2568 0 450200 -200.25681 -200.25681 0.26352532 0.10461971 0.46331489 0.22264136 -200.25681 0 450300 -200.25682 -200.25682 0.41712431 0.59579463 0.18012554 0.47545277 -200.25682 0 450400 -200.25682 -200.25682 -0.033649244 -0.0042846249 -0.070743394 -0.025919713 -200.25682 0 450500 -200.25682 -200.25682 0.0081841127 0.0050488309 0.0088498675 0.01065364 -200.25682 0 450600 -200.25682 -200.25682 -0.020799523 -0.029107506 -0.015630854 -0.01766021 -200.25682 0 450660 -200.25682 -200.25682 0.00030389595 0.0010172751 -0.00030926167 0.00020367442 -200.25682 0 Loop time of 27.9724 on 1 procs for 655 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 = -200.255435392 -200.256817086 -200.256817086 Force two-norm initial, final = 0.455079 5.09107e-06 Force max component initial, final = 0.402885 4.12373e-06 Final line search alpha, max atom move = 1 4.12373e-06 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.216 | 25.216 | 25.216 | 0.0 | 90.15 Neigh | 1.1146 | 1.1146 | 1.1146 | 0.0 | 3.98 Comm | 0.42006 | 0.42006 | 0.42006 | 0.0 | 1.50 Output | 0.00033712 | 0.00033712 | 0.00033712 | 0.0 | 0.00 Modify | 0.0015147 | 0.0015147 | 0.0015147 | 0.0 | 0.01 Other | | 1.22 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74890 ave 74890 max 74890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74890 Ave neighs/atom = 645.603 Neighbor list builds = 102 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 : 450660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450660 -200.31377 -200.31377 -19.789706 52.043871 -1.2002624 -110.21273 -200.31377 0 450700 -200.31541 -200.31541 5.8758697 10.434909 6.6480575 0.5446426 -200.31541 0 450800 -200.31549 -200.31549 -0.28938615 -0.10846748 -0.39658597 -0.36310502 -200.31549 0 450900 -200.3155 -200.3155 -0.25662907 -0.13858942 -0.40335823 -0.22793954 -200.3155 0 451000 -200.3155 -200.3155 0.040644716 0.016539234 -0.02642785 0.13182276 -200.3155 0 451100 -200.3155 -200.3155 -0.00078395241 0.0010066559 -0.015993279 0.012634766 -200.3155 0 451200 -200.3155 -200.3155 0.0072980018 0.013177975 0.0063671245 0.002348906 -200.3155 0 451300 -200.3155 -200.3155 -0.0020043837 0.0011358129 0.00044813727 -0.0075971012 -200.3155 0 451384 -200.3155 -200.3155 -0.00010718732 -0.00049293623 -0.00051613093 0.00068750519 -200.3155 0 Loop time of 31.2676 on 1 procs for 724 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 = -200.313768728 -200.315498616 -200.315498616 Force two-norm initial, final = 0.50134 4.35781e-06 Force max component initial, final = 0.446877 2.7881e-06 Final line search alpha, max atom move = 1 2.7881e-06 Iterations, force evaluations = 724 1447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.498 | 28.498 | 28.498 | 0.0 | 91.14 Neigh | 0.75692 | 0.75692 | 0.75692 | 0.0 | 2.42 Comm | 0.68539 | 0.68539 | 0.68539 | 0.0 | 2.19 Output | 0.00038147 | 0.00038147 | 0.00038147 | 0.0 | 0.00 Modify | 0.0017703 | 0.0017703 | 0.0017703 | 0.0 | 0.01 Other | | 1.325 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74906 ave 74906 max 74906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74906 Ave neighs/atom = 645.741 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 : 451384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451384 -200.37588 -200.37588 -20.612853 53.119099 0.42474631 -115.3824 -200.37588 0 451400 -200.37748 -200.37748 2.2066917 0.25510418 3.6752029 2.6897681 -200.37748 0 451500 -200.37782 -200.37782 -0.87746311 -1.4224772 -0.77648824 -0.43342395 -200.37782 0 451600 -200.37783 -200.37783 -0.13517668 0.23613295 0.24687315 -0.88853614 -200.37783 0 451700 -200.37783 -200.37783 -0.10754403 -0.18648895 -0.40353284 0.26738969 -200.37783 0 451800 -200.37783 -200.37783 0.012499002 -0.078762167 0.18948465 -0.073225482 -200.37783 0 451900 -200.37783 -200.37783 -0.007043849 -0.00022090919 -0.0044038803 -0.016506758 -200.37783 0 452000 -200.37783 -200.37783 0.01173754 0.015915249 0.00497124 0.014326132 -200.37783 0 452100 -200.37783 -200.37783 -0.00091954294 -0.00087925994 -0.00093836876 -0.00094100012 -200.37783 0 452200 -200.37783 -200.37783 1.5827504e-08 -3.567294e-08 -3.014287e-08 1.1329832e-07 -200.37783 0 452260 -200.37783 -200.37783 7.9779443e-08 7.4263991e-08 1.0782455e-07 5.7249788e-08 -200.37783 0 Loop time of 36.4718 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 = -200.375879509 -200.377828165 -200.377828165 Force two-norm initial, final = 0.522549 6.89334e-10 Force max component initial, final = 0.46774 4.37048e-10 Final line search alpha, max atom move = 1 4.37048e-10 Iterations, force evaluations = 876 1751 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.192 | 33.192 | 33.192 | 0.0 | 91.01 Neigh | 1.2109 | 1.2109 | 1.2109 | 0.0 | 3.32 Comm | 0.8018 | 0.8018 | 0.8018 | 0.0 | 2.20 Output | 0.00054026 | 0.00054026 | 0.00054026 | 0.0 | 0.00 Modify | 0.042851 | 0.042851 | 0.042851 | 0.0 | 0.12 Other | | 1.223 | | | 3.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74786 ave 74786 max 74786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74786 Ave neighs/atom = 644.707 Neighbor list builds = 108 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 : 452260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452260 -200.43864 -200.43864 -20.639863 50.145908 2.5460698 -114.61157 -200.43864 0 452300 -200.44048 -200.44048 9.0619103 12.175851 -2.3349327 17.344813 -200.44048 0 452400 -200.44058 -200.44058 2.1470365 0.96268388 1.3756664 4.1027591 -200.44058 0 452500 -200.44061 -200.44061 0.33201798 0.15229825 0.9704634 -0.12670772 -200.44061 0 452600 -200.44062 -200.44062 0.2760511 0.7951174 -0.44320987 0.47624578 -200.44062 0 452700 -200.44062 -200.44062 0.053478125 0.031305991 0.030638878 0.098489505 -200.44062 0 452800 -200.44062 -200.44062 -0.0020853915 -0.014255086 0.010060093 -0.0020611814 -200.44062 0 452900 -200.44062 -200.44062 -0.0065785818 -0.0080131368 -0.00097899433 -0.010743614 -200.44062 0 453000 -200.44062 -200.44062 0.0024723436 0.0024546018 0.0025861953 0.0023762336 -200.44062 0 453100 -200.44062 -200.44062 -2.8034042e-06 1.949941e-06 -8.0459874e-06 -2.3141664e-06 -200.44062 0 453200 -200.44062 -200.44062 3.9286692e-06 5.0153466e-06 1.4965711e-06 5.2740899e-06 -200.44062 0 453300 -200.44062 -200.44062 -1.0140031e-06 -6.2068294e-07 -2.6000833e-06 1.7875685e-07 -200.44062 0 453400 -200.44062 -200.44062 -2.3967613e-08 1.0704155e-08 -7.5346238e-08 -7.2607561e-09 -200.44062 0 453500 -200.44062 -200.44062 2.5650472e-09 -5.1519075e-09 6.2111737e-09 6.6358755e-09 -200.44062 0 453600 -200.44062 -200.44062 2.3752882e-10 1.3218136e-09 1.2382473e-09 -1.8474744e-09 -200.44062 0 453696 -200.44062 -200.44062 2.0987517e-10 1.2850271e-10 5.7676446e-10 -7.5641665e-11 -200.44062 0 Loop time of 59.9145 on 1 procs for 1436 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.438638287 -200.440620793 -200.440620793 Force two-norm initial, final = 0.514921 3.56474e-12 Force max component initial, final = 0.464515 2.33729e-12 Final line search alpha, max atom move = 1 2.33729e-12 Iterations, force evaluations = 1436 2870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.423 | 54.423 | 54.423 | 0.0 | 90.83 Neigh | 2.1009 | 2.1009 | 2.1009 | 0.0 | 3.51 Comm | 0.97807 | 0.97807 | 0.97807 | 0.0 | 1.63 Output | 0.00077319 | 0.00077319 | 0.00077319 | 0.0 | 0.00 Modify | 0.044038 | 0.044038 | 0.044038 | 0.0 | 0.07 Other | | 2.368 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9353 ave 9353 max 9353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74842 ave 74842 max 74842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74842 Ave neighs/atom = 645.19 Neighbor list builds = 188 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 453696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453696 -200.49838 -200.49838 -19.38386 43.878722 5.6202264 -107.65053 -200.49838 0 453700 -200.49934 -200.49934 70.447197 106.45913 55.296249 49.586209 -200.49934 0 453800 -200.50015 -200.50015 -0.95527638 -3.7229144 -0.7279286 1.5850138 -200.50015 0 453900 -200.50017 -200.50017 -0.04696502 -0.42702832 0.60983048 -0.32369722 -200.50017 0 454000 -200.50017 -200.50017 0.30359748 -0.45489781 0.82210039 0.54358987 -200.50017 0 454100 -200.50017 -200.50017 -0.015656134 -0.01835605 0.02090146 -0.049513811 -200.50017 0 454200 -200.50017 -200.50017 0.010872767 0.045910746 0.045863294 -0.05915574 -200.50017 0 454300 -200.50017 -200.50017 -0.0006972259 0.0026710644 -0.00098153421 -0.0037812079 -200.50017 0 454400 -200.50017 -200.50017 -8.5212811e-05 0.00017477713 -0.0001710536 -0.00025936196 -200.50017 0 454500 -200.50017 -200.50017 -1.615254e-06 -8.2094756e-06 -2.8787944e-06 6.2425081e-06 -200.50017 0 454600 -200.50017 -200.50017 -3.3916237e-06 -1.300996e-06 -1.102306e-06 -7.7715691e-06 -200.50017 0 454700 -200.50017 -200.50017 1.1525191e-06 3.8341239e-06 4.5402952e-06 -4.9168618e-06 -200.50017 0 454800 -200.50017 -200.50017 2.8292929e-08 3.3251544e-07 -4.733869e-07 2.2575025e-07 -200.50017 0 454876 -200.50017 -200.50017 -2.5177015e-09 1.276129e-08 -1.524926e-08 -5.0651354e-09 -200.50017 0 Loop time of 48.5907 on 1 procs for 1180 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.49838217 -200.50017219 -200.50017219 Force two-norm initial, final = 0.479096 8.78837e-11 Force max component initial, final = 0.436209 6.17829e-11 Final line search alpha, max atom move = 1 6.17829e-11 Iterations, force evaluations = 1180 2359 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.673 | 44.673 | 44.673 | 0.0 | 91.94 Neigh | 1.1938 | 1.1938 | 1.1938 | 0.0 | 2.46 Comm | 0.60881 | 0.60881 | 0.60881 | 0.0 | 1.25 Output | 0.00064397 | 0.00064397 | 0.00064397 | 0.0 | 0.00 Modify | 0.0027173 | 0.0027173 | 0.0027173 | 0.0 | 0.01 Other | | 2.112 | | | 4.35 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: 74902 ave 74902 max 74902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74902 Ave neighs/atom = 645.707 Neighbor list builds = 104 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 : 454876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454876 -200.5511 -200.5511 -16.863462 33.684978 9.3089259 -93.584289 -200.5511 0 454900 -200.55227 -200.55227 1.8906106 2.7909275 2.151872 0.72903238 -200.55227 0 455000 -200.55246 -200.55246 1.3570886 -0.54436706 3.7229429 0.8926901 -200.55246 0 455100 -200.55248 -200.55248 -0.12572316 0.76345995 0.1090702 -1.2496996 -200.55248 0 455200 -200.55248 -200.55248 0.11797475 -0.20424838 -0.40934126 0.96751388 -200.55248 0 455300 -200.55249 -200.55249 0.11829417 0.25406349 -0.078702476 0.17952149 -200.55249 0 455400 -200.55249 -200.55249 0.0014298369 0.0030875175 0.025333263 -0.02413127 -200.55249 0 455500 -200.55249 -200.55249 -0.0028993661 0.00092926922 -0.0053402069 -0.0042871607 -200.55249 0 455544 -200.55249 -200.55249 0.0076905777 0.0099201974 0.0028741583 0.010277377 -200.55249 0 Loop time of 28.9276 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 = -200.551102875 -200.552489266 -200.552489266 Force two-norm initial, final = 0.411452 6.30749e-05 Force max component initial, final = 0.379139 4.16454e-05 Final line search alpha, max atom move = 1 4.16454e-05 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.36 | 25.36 | 25.36 | 0.0 | 87.67 Neigh | 1.9278 | 1.9278 | 1.9278 | 0.0 | 6.66 Comm | 0.637 | 0.637 | 0.637 | 0.0 | 2.20 Output | 0.00038695 | 0.00038695 | 0.00038695 | 0.0 | 0.00 Modify | 0.0015256 | 0.0015256 | 0.0015256 | 0.0 | 0.01 Other | | 1.001 | | | 3.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74898 ave 74898 max 74898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74898 Ave neighs/atom = 645.672 Neighbor list builds = 174 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 : 455544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455544 -200.59289 -200.59289 -13.4637 19.880639 13.598557 -73.870297 -200.59289 0 455600 -200.59367 -200.59367 1.6173894 3.0213372 -2.7515521 4.582383 -200.59367 0 455700 -200.59374 -200.59374 0.37090093 1.4894603 -0.18874591 -0.18801158 -200.59374 0 455800 -200.59376 -200.59376 -0.16846444 0.42435589 0.075522889 -1.0052721 -200.59376 0 455900 -200.59376 -200.59376 -0.0079477369 0.64201304 -0.39976328 -0.26609297 -200.59376 0 456000 -200.59376 -200.59376 -0.011512609 0.058303344 -0.028865879 -0.063975292 -200.59376 0 456100 -200.59376 -200.59376 -0.015019499 0.01799769 -0.036697006 -0.026359183 -200.59376 0 456200 -200.59376 -200.59376 -0.017537467 -0.022493649 -0.013631806 -0.016486946 -200.59376 0 456300 -200.59376 -200.59376 -0.0002167713 -0.0020545796 -0.0019296468 0.0033339125 -200.59376 0 456400 -200.59376 -200.59376 2.5896572e-06 0.00010068455 2.3952695e-05 -0.00011686827 -200.59376 0 456500 -200.59376 -200.59376 1.7255754e-05 7.285601e-07 2.7726961e-05 2.331174e-05 -200.59376 0 456600 -200.59376 -200.59376 1.90378e-09 -2.7165348e-09 9.4740448e-10 7.4804704e-09 -200.59376 0 456700 -200.59376 -200.59376 3.4811891e-07 1.1647622e-06 2.1314785e-07 -3.3355333e-07 -200.59376 0 456800 -200.59376 -200.59376 -7.0092575e-08 1.0908119e-07 -1.239177e-07 -1.9544121e-07 -200.59376 0 456900 -200.59376 -200.59376 -2.230699e-08 -1.7518738e-08 -2.6514614e-08 -2.2887619e-08 -200.59376 0 457000 -200.59376 -200.59376 -4.1773114e-09 -1.2822032e-08 8.4704281e-09 -8.1803304e-09 -200.59376 0 457100 -200.59376 -200.59376 5.452543e-10 -6.0847861e-10 1.2060367e-09 1.0382048e-09 -200.59376 0 457119 -200.59376 -200.59376 9.5328314e-11 2.2775258e-10 1.7712004e-11 4.052036e-11 -200.59376 0 Loop time of 65.2366 on 1 procs for 1575 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.592892516 -200.593764275 -200.593764275 Force two-norm initial, final = 0.320161 2.02732e-12 Force max component initial, final = 0.299223 9.22297e-13 Final line search alpha, max atom move = 1 9.22297e-13 Iterations, force evaluations = 1575 3149 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.458 | 59.458 | 59.458 | 0.0 | 91.14 Neigh | 2.0225 | 2.0225 | 2.0225 | 0.0 | 3.10 Comm | 1.2983 | 1.2983 | 1.2983 | 0.0 | 1.99 Output | 0.00089622 | 0.00089622 | 0.00089622 | 0.0 | 0.00 Modify | 0.040358 | 0.040358 | 0.040358 | 0.0 | 0.06 Other | | 2.417 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74898 ave 74898 max 74898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74898 Ave neighs/atom = 645.672 Neighbor list builds = 174 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 : 457119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457119 -200.62056 -200.62056 -8.8854259 3.5514119 18.007738 -48.215428 -200.62056 0 457200 -200.62091 -200.62091 -1.3515807 -4.1361781 -1.2602296 1.3416656 -200.62091 0 457300 -200.62093 -200.62093 0.86085722 0.010836915 0.14516749 2.4265672 -200.62093 0 457400 -200.62094 -200.62094 -0.44845061 -1.0230912 -0.42706869 0.10480809 -200.62094 0 457500 -200.62094 -200.62094 0.01643313 0.013025518 -0.0065023591 0.042776232 -200.62094 0 457600 -200.62094 -200.62094 -0.014809265 -0.01906703 -0.04389382 0.018533054 -200.62094 0 457700 -200.62094 -200.62094 -0.031710875 -0.073706089 -0.017171643 -0.0042548931 -200.62094 0 457800 -200.62094 -200.62094 -0.031841847 -0.011878827 0.0093130296 -0.092959743 -200.62094 0 457900 -200.62094 -200.62094 -7.092622e-05 0.0031942703 0.0038390933 -0.0072461422 -200.62094 0 458000 -200.62094 -200.62094 3.5622326e-06 9.8745242e-06 3.4432844e-06 -2.6311108e-06 -200.62094 0 458100 -200.62094 -200.62094 -4.5075738e-07 -2.4892872e-06 4.260325e-08 1.0944118e-06 -200.62094 0 458162 -200.62094 -200.62094 -3.5166876e-08 -8.6600784e-08 -1.7565399e-08 -1.3344453e-09 -200.62094 0 Loop time of 45.1411 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 = -200.620558986 -200.620943071 -200.620943071 Force two-norm initial, final = 0.212575 4.36574e-10 Force max component initial, final = 0.195279 3.50704e-10 Final line search alpha, max atom move = 1 3.50704e-10 Iterations, force evaluations = 1043 2086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.48 | 39.48 | 39.48 | 0.0 | 87.46 Neigh | 3.0157 | 3.0157 | 3.0157 | 0.0 | 6.68 Comm | 0.84542 | 0.84542 | 0.84542 | 0.0 | 1.87 Output | 0.00056148 | 0.00056148 | 0.00056148 | 0.0 | 0.00 Modify | 0.0024538 | 0.0024538 | 0.0024538 | 0.0 | 0.01 Other | | 1.797 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74862 ave 74862 max 74862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74862 Ave neighs/atom = 645.362 Neighbor list builds = 272 Dangerous builds = 178 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 458162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458162 -200.63227 -200.63227 -4.0480885 -13.956987 22.280764 -20.468043 -200.63227 0 458200 -200.63234 -200.63234 0.18212801 0.1520772 0.083546256 0.31076058 -200.63234 0 458300 -200.63235 -200.63235 -0.062081987 -0.43338212 -0.44210389 0.68924005 -200.63235 0 458400 -200.63235 -200.63235 0.18189523 0.1486754 -0.015607569 0.41261787 -200.63235 0 458500 -200.63235 -200.63235 -0.16784795 -0.15367083 -0.0094481658 -0.34042486 -200.63235 0 458600 -200.63235 -200.63235 0.070899271 0.029745671 0.17445361 0.0084985319 -200.63235 0 458700 -200.63235 -200.63235 0.10723367 0.12348567 -0.015238642 0.21345397 -200.63235 0 458800 -200.63235 -200.63235 -0.024617343 -0.016744814 -0.066808259 0.0097010435 -200.63235 0 458900 -200.63235 -200.63235 0.0021859693 -0.001405888 0.0014311822 0.0065326136 -200.63235 0 459000 -200.63235 -200.63235 6.4026833e-05 0.00016513018 0.00025512388 -0.00022817357 -200.63235 0 459100 -200.63235 -200.63235 2.6818653e-06 1.1543494e-05 3.3557981e-06 -6.8536966e-06 -200.63235 0 459200 -200.63235 -200.63235 4.6010643e-08 1.8474306e-08 2.6885783e-08 9.2671839e-08 -200.63235 0 459300 -200.63235 -200.63235 3.445776e-09 1.7563941e-08 1.342771e-08 -2.0654323e-08 -200.63235 0 459400 -200.63235 -200.63235 -1.5323556e-09 -2.3909136e-09 -6.101647e-10 -1.5959885e-09 -200.63235 0 459418 -200.63235 -200.63235 -1.3284882e-10 -1.5954752e-10 -2.551613e-10 1.6162349e-11 -200.63235 0 Loop time of 50.7107 on 1 procs for 1256 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.632268538 -200.632351939 -200.632351939 Force two-norm initial, final = 0.136057 1.50976e-12 Force max component initial, final = 0.090233 1.03319e-12 Final line search alpha, max atom move = 1 1.03319e-12 Iterations, force evaluations = 1256 2512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.708 | 47.708 | 47.708 | 0.0 | 94.08 Neigh | 0.21784 | 0.21784 | 0.21784 | 0.0 | 0.43 Comm | 0.76126 | 0.76126 | 0.76126 | 0.0 | 1.50 Output | 0.00074935 | 0.00074935 | 0.00074935 | 0.0 | 0.00 Modify | 0.043705 | 0.043705 | 0.043705 | 0.0 | 0.09 Other | | 1.979 | | | 3.90 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: 74870 ave 74870 max 74870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74870 Ave neighs/atom = 645.431 Neighbor list builds = 20 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 459418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459418 -200.62798 -200.62798 1.3217947 -30.491168 26.407884 8.048668 -200.62798 0 459500 -200.62802 -200.62802 -0.28181567 -0.55905487 -0.26312683 -0.023265308 -200.62802 0 459600 -200.62802 -200.62802 -0.13884673 -0.15930158 -0.2081897 -0.049048913 -200.62802 0 459700 -200.62802 -200.62802 0.042937833 0.1070614 -0.090635695 0.11238779 -200.62802 0 459800 -200.62802 -200.62802 -0.017470856 -0.029606272 0.0034982797 -0.026304574 -200.62802 0 459900 -200.62802 -200.62802 -0.010385775 -0.0089520404 -0.014309471 -0.0078958133 -200.62802 0 460000 -200.62802 -200.62802 -0.00013641892 -0.0020689885 0.0039025657 -0.002242834 -200.62802 0 460100 -200.62802 -200.62802 -0.0021552201 -0.0019832531 -0.0034918985 -0.00099050874 -200.62802 0 460131 -200.62802 -200.62802 -0.00014934675 -6.3938676e-05 -0.00025224961 -0.00013185197 -200.62802 0 Loop time of 28.7862 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 = -200.627983253 -200.628024722 -200.628024722 Force two-norm initial, final = 0.166817 1.99002e-06 Force max component initial, final = 0.123479 1.02137e-06 Final line search alpha, max atom move = 1 1.02137e-06 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.018 | 27.018 | 27.018 | 0.0 | 93.86 Neigh | 0.1816 | 0.1816 | 0.1816 | 0.0 | 0.63 Comm | 0.38879 | 0.38879 | 0.38879 | 0.0 | 1.35 Output | 0.00038075 | 0.00038075 | 0.00038075 | 0.0 | 0.00 Modify | 0.0016036 | 0.0016036 | 0.0016036 | 0.0 | 0.01 Other | | 1.196 | | | 4.15 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: 74838 ave 74838 max 74838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74838 Ave neighs/atom = 645.155 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 460131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460131 -200.60949 -200.60949 6.1160697 -44.439401 29.150355 33.637255 -200.60949 0 460200 -200.60969 -200.60969 -0.57972326 -0.091930269 -1.0599712 -0.58726836 -200.60969 0 460300 -200.60971 -200.60971 -0.067370296 -0.31700137 -0.39352504 0.50841552 -200.60971 0 460400 -200.60971 -200.60971 -0.0063315018 -0.0030178934 -0.040547362 0.02457075 -200.60971 0 460500 -200.60971 -200.60971 0.0013728929 0.0055539789 0.0052678369 -0.006703137 -200.60971 0 460600 -200.60971 -200.60971 -0.0064688039 -0.0059541196 -0.0047296077 -0.0087226845 -200.60971 0 460700 -200.60971 -200.60971 -0.0003178559 -0.00052127879 -9.7930077e-05 -0.00033435882 -200.60971 0 460800 -200.60971 -200.60971 -5.95691e-05 -7.1922725e-05 -5.001668e-05 -5.6767896e-05 -200.60971 0 460900 -200.60971 -200.60971 1.9812249e-06 -8.017814e-07 1.393461e-05 -7.1891535e-06 -200.60971 0 461000 -200.60971 -200.60971 -4.0860582e-06 -3.2967101e-06 -4.7983703e-06 -4.1630943e-06 -200.60971 0 461100 -200.60971 -200.60971 1.7521609e-07 -5.5333308e-07 -2.5516347e-06 3.6306161e-06 -200.60971 0 461200 -200.60971 -200.60971 2.7616174e-07 6.9531211e-07 7.9080234e-08 5.4092872e-08 -200.60971 0 461300 -200.60971 -200.60971 -6.6487028e-09 -1.3198847e-08 -7.4486527e-09 7.0139119e-10 -200.60971 0 461302 -200.60971 -200.60971 -1.0882985e-10 -3.8378964e-10 4.5186718e-10 -3.9456709e-10 -200.60971 0 Loop time of 47.3245 on 1 procs for 1171 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.609487722 -200.609709578 -200.609709578 Force two-norm initial, final = 0.256198 4.98328e-12 Force max component initial, final = 0.179967 1.82967e-12 Final line search alpha, max atom move = 1 1.82967e-12 Iterations, force evaluations = 1171 2341 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.441 | 44.441 | 44.441 | 0.0 | 93.91 Neigh | 0.35856 | 0.35856 | 0.35856 | 0.0 | 0.76 Comm | 0.90146 | 0.90146 | 0.90146 | 0.0 | 1.90 Output | 0.00065589 | 0.00065589 | 0.00065589 | 0.0 | 0.00 Modify | 0.0027137 | 0.0027137 | 0.0027137 | 0.0 | 0.01 Other | | 1.62 | | | 3.42 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: 74774 ave 74774 max 74774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74774 Ave neighs/atom = 644.603 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 : 461302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461302 -200.57996 -200.57996 9.7734332 -54.860469 30.441061 53.739708 -200.57996 0 461400 -200.58045 -200.58045 0.425465 0.47096392 0.67854308 0.12688798 -200.58045 0 461500 -200.58046 -200.58046 0.086686259 0.32184144 0.39009182 -0.45187449 -200.58046 0 461600 -200.58046 -200.58046 -0.33074878 0.042478908 -0.25666827 -0.77805698 -200.58046 0 461700 -200.58046 -200.58046 0.014893127 -0.040688397 0.16858182 -0.083214043 -200.58046 0 461800 -200.58046 -200.58046 -0.012881602 -0.014051809 -0.013556952 -0.011036046 -200.58046 0 461900 -200.58046 -200.58046 -0.0044047422 0.00085656138 -0.0049967811 -0.0090740069 -200.58046 0 462000 -200.58046 -200.58046 0.00024985955 0.00019787865 0.00060756047 -5.5860467e-05 -200.58046 0 462013 -200.58046 -200.58046 2.7263598e-07 -3.3046916e-06 3.0125626e-06 1.110037e-06 -200.58046 0 Loop time of 29.912 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.579959788 -200.580460828 -200.580460828 Force two-norm initial, final = 0.337356 1.03951e-06 Force max component initial, final = 0.222182 2.50243e-07 Final line search alpha, max atom move = 0.5 1.25121e-07 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.917 | 26.917 | 26.917 | 0.0 | 89.99 Neigh | 1.3382 | 1.3382 | 1.3382 | 0.0 | 4.47 Comm | 0.54407 | 0.54407 | 0.54407 | 0.0 | 1.82 Output | 0.00037503 | 0.00037503 | 0.00037503 | 0.0 | 0.00 Modify | 0.022055 | 0.022055 | 0.022055 | 0.0 | 0.07 Other | | 1.09 | | | 3.65 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: 74758 ave 74758 max 74758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74758 Ave neighs/atom = 644.466 Neighbor list builds = 116 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 462013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462013 -200.5512 -200.5512 9.7082822 -1.6761746 -21.946053 52.747074 -200.5512 0 462100 -200.55162 -200.55162 0.41890644 0.91131423 0.54417553 -0.19877045 -200.55162 0 462200 -200.55163 -200.55163 0.018731499 -0.0030526199 0.056436802 0.0028103154 -200.55163 0 462300 -200.55163 -200.55163 0.001829866 -0.031954362 0.0071793426 0.030264617 -200.55163 0 462400 -200.55163 -200.55163 0.00022425223 -0.0002031938 0.00063318451 0.00024276598 -200.55163 0 462500 -200.55163 -200.55163 -2.2535041e-06 -1.9821295e-06 -3.710155e-06 -1.0682277e-06 -200.55163 0 462544 -200.55163 -200.55163 4.1509882e-06 2.7062207e-06 3.5167115e-06 6.2300322e-06 -200.55163 0 Loop time of 21.904 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 = -200.551199951 -200.551629062 -200.551629062 Force two-norm initial, final = 0.235307 3.18617e-08 Force max component initial, final = 0.213641 2.52305e-08 Final line search alpha, max atom move = 1 2.52305e-08 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.087 | 20.087 | 20.087 | 0.0 | 91.71 Neigh | 0.53346 | 0.53346 | 0.53346 | 0.0 | 2.44 Comm | 0.35793 | 0.35793 | 0.35793 | 0.0 | 1.63 Output | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.00 Modify | 0.02158 | 0.02158 | 0.02158 | 0.0 | 0.10 Other | | 0.9036 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74738 ave 74738 max 74738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74738 Ave neighs/atom = 644.293 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 : 462544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462544 -200.50967 -200.50967 13.893498 -60.006653 24.945862 76.741285 -200.50967 0 462600 -200.51056 -200.51056 1.0042359 -7.3064637 4.1280092 6.1911621 -200.51056 0 462700 -200.51059 -200.51059 0.41461992 0.30607806 0.51466283 0.42311886 -200.51059 0 462800 -200.51059 -200.51059 0.055187606 -0.096495159 0.11811162 0.14394635 -200.51059 0 462900 -200.5106 -200.5106 0.0037489321 0.50302923 -0.11875397 -0.37302847 -200.5106 0 463000 -200.5106 -200.5106 -0.09240037 -0.044000268 -0.12370255 -0.10949829 -200.5106 0 463100 -200.5106 -200.5106 0.091876921 0.076922329 0.12607844 0.07262999 -200.5106 0 463200 -200.5106 -200.5106 0.00049329209 -0.0013734227 -0.0038644554 0.0067177544 -200.5106 0 463300 -200.5106 -200.5106 0.0003295006 0.00031308101 0.00083509466 -0.00015967387 -200.5106 0 463400 -200.5106 -200.5106 1.352075e-05 -0.00045482467 0.00034440472 0.0001509822 -200.5106 0 463500 -200.5106 -200.5106 0.00034276719 0.00032858413 0.00011308784 0.00058662959 -200.5106 0 463600 -200.5106 -200.5106 5.0387287e-09 -2.2727036e-07 7.7744207e-09 2.3461212e-07 -200.5106 0 463657 -200.5106 -200.5106 -1.6867733e-07 -3.0491381e-07 -3.6172052e-07 1.6060233e-07 -200.5106 0 Loop time of 45.3603 on 1 procs for 1113 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.50967029 -200.510596282 -200.510596282 Force two-norm initial, final = 0.411877 6.61767e-09 Force max component initial, final = 0.310852 1.46511e-09 Final line search alpha, max atom move = 0.5 7.32555e-10 Iterations, force evaluations = 1113 2226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.49 | 42.49 | 42.49 | 0.0 | 93.67 Neigh | 0.46063 | 0.46063 | 0.46063 | 0.0 | 1.02 Comm | 0.68267 | 0.68267 | 0.68267 | 0.0 | 1.50 Output | 0.00061774 | 0.00061774 | 0.00061774 | 0.0 | 0.00 Modify | 0.0025139 | 0.0025139 | 0.0025139 | 0.0 | 0.01 Other | | 1.724 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74702 ave 74702 max 74702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74702 Ave neighs/atom = 643.983 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 : 463657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463657 -200.46627 -200.46627 14.824488 -60.964807 23.978865 81.459406 -200.46627 0 463700 -200.46722 -200.46722 -1.9367735 -4.3456436 -0.84416904 -0.62050786 -200.46722 0 463800 -200.46726 -200.46726 0.12163162 -1.982373 -1.7708406 4.1181084 -200.46726 0 463900 -200.46727 -200.46727 1.0642111 0.32194825 1.8479358 1.0227493 -200.46727 0 464000 -200.46728 -200.46728 -0.31038278 0.13082244 -1.5516481 0.48967726 -200.46728 0 464100 -200.46728 -200.46728 0.074696421 0.12420461 0.19704069 -0.097156034 -200.46728 0 464200 -200.46728 -200.46728 0.00066916541 0.0026002071 -0.0031211622 0.0025284513 -200.46728 0 464300 -200.46728 -200.46728 -3.5898774e-05 8.7778766e-05 -0.00010009295 -9.5382134e-05 -200.46728 0 464400 -200.46728 -200.46728 0.00021260555 0.00018520375 0.00038593366 6.6679237e-05 -200.46728 0 464500 -200.46728 -200.46728 6.1824102e-07 6.8202382e-07 3.4258802e-07 8.3011121e-07 -200.46728 0 464600 -200.46728 -200.46728 6.8232999e-08 1.2922359e-07 -2.6377218e-08 1.0185263e-07 -200.46728 0 464603 -200.46728 -200.46728 -2.4683967e-07 -4.5915299e-07 3.5639583e-07 -6.3776185e-07 -200.46728 0 Loop time of 39.5355 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 = -200.466267778 -200.467283853 -200.467283853 Force two-norm initial, final = 0.428374 3.50135e-09 Force max component initial, final = 0.330005 2.58326e-09 Final line search alpha, max atom move = 1 2.58326e-09 Iterations, force evaluations = 946 1891 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.891 | 35.891 | 35.891 | 0.0 | 90.78 Neigh | 1.3286 | 1.3286 | 1.3286 | 0.0 | 3.36 Comm | 0.75559 | 0.75559 | 0.75559 | 0.0 | 1.91 Output | 0.00055194 | 0.00055194 | 0.00055194 | 0.0 | 0.00 Modify | 0.042969 | 0.042969 | 0.042969 | 0.0 | 0.11 Other | | 1.517 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74706 ave 74706 max 74706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74706 Ave neighs/atom = 644.017 Neighbor list builds = 122 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 464603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464603 -200.42423 -200.42423 14.377064 -58.301017 21.617508 79.814699 -200.42423 0 464700 -200.42517 -200.42517 -0.081447176 -0.55223515 0.3939255 -0.086031875 -200.42517 0 464800 -200.42518 -200.42518 0.25836178 -0.12554107 0.40838701 0.4922394 -200.42518 0 464900 -200.42518 -200.42518 0.025006323 -0.006835066 0.040418206 0.041435828 -200.42518 0 465000 -200.42518 -200.42518 -0.034883098 -0.067299533 -0.033232693 -0.0041170698 -200.42518 0 465100 -200.42518 -200.42518 0.09097584 0.030621591 0.034422246 0.20788368 -200.42518 0 465200 -200.42518 -200.42518 0.046301712 0.0291468 0.02993384 0.079824496 -200.42518 0 465300 -200.42518 -200.42518 -0.0061035655 -0.0012437931 -0.0017816368 -0.015285266 -200.42518 0 465400 -200.42518 -200.42518 0.0009379034 0.0028169259 0.0028509602 -0.0028541759 -200.42518 0 465460 -200.42518 -200.42518 0.0011652385 0.001547552 0.0015561278 0.00039203556 -200.42518 0 Loop time of 35.1181 on 1 procs for 857 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.42423202 -200.425183687 -200.425183687 Force two-norm initial, final = 0.414718 9.33994e-06 Force max component initial, final = 0.323387 6.30487e-06 Final line search alpha, max atom move = 1 6.30487e-06 Iterations, force evaluations = 857 1713 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.437 | 32.437 | 32.437 | 0.0 | 92.36 Neigh | 0.6032 | 0.6032 | 0.6032 | 0.0 | 1.72 Comm | 0.51291 | 0.51291 | 0.51291 | 0.0 | 1.46 Output | 0.00047112 | 0.00047112 | 0.00047112 | 0.0 | 0.00 Modify | 0.022353 | 0.022353 | 0.022353 | 0.0 | 0.06 Other | | 1.543 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74690 ave 74690 max 74690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74690 Ave neighs/atom = 643.879 Neighbor list builds = 59 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 465460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465460 -200.38647 -200.38647 13.034053 -51.668333 18.769151 72.001341 -200.38647 0 465500 -200.38718 -200.38718 0.9157663 1.1785001 1.075429 0.49336976 -200.38718 0 465600 -200.38723 -200.38723 -0.30710121 -0.64857974 -0.14628703 -0.12643685 -200.38723 0 465700 -200.38723 -200.38723 -0.048220833 -0.12760215 -0.064880179 0.047819827 -200.38723 0 465800 -200.38723 -200.38723 0.0027491165 0.013555578 -0.0023333686 -0.0029748597 -200.38723 0 465900 -200.38723 -200.38723 0.019783222 0.044201406 0.0080311794 0.0071170798 -200.38723 0 466000 -200.38723 -200.38723 -0.0023138586 -0.004859261 -0.017997522 0.015915207 -200.38723 0 466100 -200.38723 -200.38723 0.014379014 0.027186462 0.016326902 -0.00037632186 -200.38723 0 466200 -200.38723 -200.38723 0.0060634636 -0.0090904366 -0.0055324692 0.032813297 -200.38723 0 466300 -200.38723 -200.38723 0.0066019189 0.004235392 0.0044565216 0.011113843 -200.38723 0 466400 -200.38723 -200.38723 0.011000245 0.0053702661 0.0053908224 0.022239647 -200.38723 0 466500 -200.38723 -200.38723 0.0059854135 0.0035162996 0.0037757918 0.010664149 -200.38723 0 466600 -200.38723 -200.38723 0.00034822543 0.00060643598 0.00042046708 1.7773219e-05 -200.38723 0 466700 -200.38723 -200.38723 0.0014414161 0.006566215 -0.0031422536 0.00090028692 -200.38723 0 466800 -200.38723 -200.38723 -3.1952155e-05 -0.0014128792 0.00079186074 0.00052516201 -200.38723 0 466900 -200.38723 -200.38723 0.00043835984 0.0002131719 0.00039063196 0.00071127565 -200.38723 0 467000 -200.38723 -200.38723 1.1038257e-05 -2.8913083e-05 3.4951954e-05 2.7075901e-05 -200.38723 0 467100 -200.38723 -200.38723 -6.1198081e-08 -4.0068497e-08 -6.5373212e-07 5.1020637e-07 -200.38723 0 467200 -200.38723 -200.38723 -5.8486463e-10 7.0902845e-09 -9.2034565e-09 3.5857809e-10 -200.38723 0 467300 -200.38723 -200.38723 -6.8971504e-09 -1.4322631e-08 -3.1197806e-09 -3.2490394e-09 -200.38723 0 467355 -200.38723 -200.38723 2.6942612e-10 -1.9658598e-10 7.1030837e-10 2.9455598e-10 -200.38723 0 Loop time of 77.0127 on 1 procs for 1895 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.38646901 -200.387234458 -200.387234458 Force two-norm initial, final = 0.371429 4.83293e-12 Force max component initial, final = 0.29177 2.87828e-12 Final line search alpha, max atom move = 1 2.87828e-12 Iterations, force evaluations = 1895 3788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.872 | 71.872 | 71.872 | 0.0 | 93.32 Neigh | 0.62274 | 0.62274 | 0.62274 | 0.0 | 0.81 Comm | 1.299 | 1.299 | 1.299 | 0.0 | 1.69 Output | 0.001065 | 0.001065 | 0.001065 | 0.0 | 0.00 Modify | 0.045253 | 0.045253 | 0.045253 | 0.0 | 0.06 Other | | 3.173 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74530 ave 74530 max 74530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74530 Ave neighs/atom = 642.5 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 : 467355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467355 -200.3552 -200.3552 10.875429 -42.638483 14.790958 60.473812 -200.3552 0 467400 -200.3557 -200.3557 -0.71250532 0.95317293 -0.95453516 -2.1361537 -200.3557 0 467500 -200.35573 -200.35573 0.037598228 0.83549166 0.33272849 -1.0554255 -200.35573 0 467600 -200.35573 -200.35573 0.1168421 0.42125863 -0.018687857 -0.052044469 -200.35573 0 467700 -200.35573 -200.35573 0.052130144 -0.069306739 0.15906213 0.066635038 -200.35573 0 467800 -200.35573 -200.35573 -0.037804997 -0.08987518 0.036192329 -0.059732141 -200.35573 0 467900 -200.35573 -200.35573 -0.10550782 -0.063125307 -0.14453808 -0.10886007 -200.35573 0 468000 -200.35573 -200.35573 -0.033824082 -0.097162394 -0.032055278 0.027745426 -200.35573 0 468100 -200.35573 -200.35573 -0.098130274 -0.095690008 -0.094440499 -0.10426032 -200.35573 0 468200 -200.35573 -200.35573 -0.0085730116 0.0058335961 -0.035358959 0.0038063276 -200.35573 0 468300 -200.35573 -200.35573 0.0052778779 0.0051865685 0.0011396464 0.0095074188 -200.35573 0 468400 -200.35573 -200.35573 0.045418638 0.078714036 0.03566661 0.021875268 -200.35573 0 468500 -200.35573 -200.35573 0.0074348771 -0.0068776835 0.0041336393 0.025048676 -200.35573 0 468600 -200.35573 -200.35573 -0.00015558525 0.0027540137 -0.0017198282 -0.0015009412 -200.35573 0 468700 -200.35573 -200.35573 0.0028848055 0.0036006271 0.0045610513 0.00049273806 -200.35573 0 468800 -200.35573 -200.35573 -1.5848329e-05 -4.6341426e-05 1.8046239e-05 -1.92498e-05 -200.35573 0 468900 -200.35573 -200.35573 5.5970378e-08 5.4500326e-08 6.0095551e-08 5.3315258e-08 -200.35573 0 469000 -200.35573 -200.35573 7.8353357e-09 -4.0174333e-09 -2.0900917e-08 4.8424358e-08 -200.35573 0 469100 -200.35573 -200.35573 -1.9055714e-09 -1.8267615e-09 -2.0494869e-09 -1.8404658e-09 -200.35573 0 469200 -200.35573 -200.35573 -1.0462295e-09 -1.1032606e-09 -1.5516729e-09 -4.8375494e-10 -200.35573 0 469231 -200.35573 -200.35573 -3.6630908e-10 -5.0399221e-10 -2.1218017e-10 -3.8275487e-10 -200.35573 0 Loop time of 76.8962 on 1 procs for 1876 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.355204404 -200.355730946 -200.355730946 Force two-norm initial, final = 0.309398 4.4772e-12 Force max component initial, final = 0.245084 2.04319e-12 Final line search alpha, max atom move = 1 2.04319e-12 Iterations, force evaluations = 1876 3752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.267 | 71.267 | 71.267 | 0.0 | 92.68 Neigh | 1.1396 | 1.1396 | 1.1396 | 0.0 | 1.48 Comm | 1.4014 | 1.4014 | 1.4014 | 0.0 | 1.82 Output | 0.021436 | 0.021436 | 0.021436 | 0.0 | 0.03 Modify | 0.0044067 | 0.0044067 | 0.0044067 | 0.0 | 0.01 Other | | 3.062 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74494 ave 74494 max 74494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74494 Ave neighs/atom = 642.19 Neighbor list builds = 92 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 469231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469231 -200.33208 -200.33208 8.021108 -31.074899 10.554001 44.584222 -200.33208 0 469300 -200.33236 -200.33236 -0.11962873 -0.20406267 -0.42441222 0.26958871 -200.33236 0 469400 -200.33237 -200.33237 -0.057188116 -0.042142345 -0.11456707 -0.014854936 -200.33237 0 469500 -200.33237 -200.33237 -0.023430972 -0.091885789 -0.068576079 0.090168954 -200.33237 0 469600 -200.33237 -200.33237 0.015437713 0.034578849 0.0070695251 0.0046647662 -200.33237 0 469639 -200.33237 -200.33237 -0.003897691 -0.010657539 0.0033096638 -0.0043451975 -200.33237 0 Loop time of 17.1698 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 = -200.332078356 -200.332366413 -200.332366413 Force two-norm initial, final = 0.227081 4.92514e-05 Force max component initial, final = 0.180707 4.32066e-05 Final line search alpha, max atom move = 1 4.32066e-05 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.71 | 15.71 | 15.71 | 0.0 | 91.50 Neigh | 0.59979 | 0.59979 | 0.59979 | 0.0 | 3.49 Comm | 0.17392 | 0.17392 | 0.17392 | 0.0 | 1.01 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.00 Modify | 0.00092006 | 0.00092006 | 0.00092006 | 0.0 | 0.01 Other | | 0.6851 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74722 ave 74722 max 74722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74722 Ave neighs/atom = 644.155 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 : 469639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469639 -200.31817 -200.31817 4.7388002 -18.838492 6.3571463 26.697747 -200.31817 0 469700 -200.31827 -200.31827 -1.1280186 -5.3670893 -0.1599343 2.1429677 -200.31827 0 469800 -200.31828 -200.31828 -0.027378799 0.35813796 -0.28797317 -0.15230119 -200.31828 0 469900 -200.31828 -200.31828 -0.030448498 -0.085532946 -0.18482857 0.17901602 -200.31828 0 470000 -200.31828 -200.31828 -0.59179244 -0.51101302 -0.74206273 -0.52230157 -200.31828 0 470100 -200.31828 -200.31828 -0.0019002724 -0.0034544007 0.0059336289 -0.0081800455 -200.31828 0 470200 -200.31828 -200.31828 -0.0033467189 -0.0021788228 -0.0018390733 -0.0060222607 -200.31828 0 470300 -200.31828 -200.31828 0.00042097788 0.0013016266 0.002884888 -0.0029235809 -200.31828 0 470324 -200.31828 -200.31828 0.0020951924 0.0033155476 0.0020253874 0.00094464218 -200.31828 0 Loop time of 28.1889 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 = -200.31817077 -200.318277619 -200.318277619 Force two-norm initial, final = 0.136591 1.63609e-05 Force max component initial, final = 0.108219 1.34414e-05 Final line search alpha, max atom move = 1 1.34414e-05 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.044 | 26.044 | 26.044 | 0.0 | 92.39 Neigh | 0.42894 | 0.42894 | 0.42894 | 0.0 | 1.52 Comm | 0.42332 | 0.42332 | 0.42332 | 0.0 | 1.50 Output | 0.00038195 | 0.00038195 | 0.00038195 | 0.0 | 0.00 Modify | 0.0016246 | 0.0016246 | 0.0016246 | 0.0 | 0.01 Other | | 1.291 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9574 ave 9574 max 9574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74694 ave 74694 max 74694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74694 Ave neighs/atom = 643.914 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 470324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470324 -200.3141 -200.3141 1.1280054 -5.7833988 1.6169375 7.5504776 -200.3141 0 470400 -200.31411 -200.31411 0.22447482 0.16930993 0.056354999 0.44775954 -200.31411 0 470500 -200.31412 -200.31412 -0.072913231 -0.117808 -0.0081855712 -0.092746119 -200.31412 0 470600 -200.31412 -200.31412 -0.018537626 -0.013965381 -0.014652961 -0.026994534 -200.31412 0 470700 -200.31412 -200.31412 -0.010521214 -0.0097864721 -0.012738155 -0.009039015 -200.31412 0 470800 -200.31412 -200.31412 -2.119795e-05 8.8812701e-06 8.1960431e-06 -8.0671162e-05 -200.31412 0 470900 -200.31412 -200.31412 -2.556219e-07 -5.5971584e-07 -6.6149384e-07 4.5434397e-07 -200.31412 0 471000 -200.31412 -200.31412 -3.9326329e-07 -3.9946346e-07 -7.4717099e-07 -3.3155426e-08 -200.31412 0 471100 -200.31412 -200.31412 -3.1190085e-08 -2.0660898e-08 -3.3728834e-08 -3.9180523e-08 -200.31412 0 471200 -200.31412 -200.31412 2.7556988e-10 2.5919191e-09 -9.3411211e-10 -8.3109736e-10 -200.31412 0 471300 -200.31412 -200.31412 -7.4909328e-09 1.4584384e-09 -9.9852561e-09 -1.3945981e-08 -200.31412 0 471325 -200.31412 -200.31412 2.7069441e-10 -2.4758685e-09 2.6986772e-09 5.8927449e-10 -200.31412 0 Loop time of 40.5635 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 = -200.314102516 -200.31411517 -200.31411517 Force two-norm initial, final = 0.0398087 2.22459e-11 Force max component initial, final = 0.0306072 1.09396e-11 Final line search alpha, max atom move = 1 1.09396e-11 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.037 | 38.037 | 38.037 | 0.0 | 93.77 Neigh | 0.13411 | 0.13411 | 0.13411 | 0.0 | 0.33 Comm | 0.62043 | 0.62043 | 0.62043 | 0.0 | 1.53 Output | 0.021101 | 0.021101 | 0.021101 | 0.0 | 0.05 Modify | 0.0023348 | 0.0023348 | 0.0023348 | 0.0 | 0.01 Other | | 1.749 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9574 ave 9574 max 9574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74738 ave 74738 max 74738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74738 Ave neighs/atom = 644.293 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 : 471325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471325 -200.32002 -200.32002 -1.9722493 7.8364016 -2.6600037 -11.093146 -200.32002 0 471400 -200.32004 -200.32004 -0.017989749 0.068603578 -0.10081632 -0.021756509 -200.32004 0 471500 -200.32004 -200.32004 -0.067109145 -0.010601548 0.057128297 -0.24785418 -200.32004 0 471600 -200.32004 -200.32004 0.010032596 0.014230369 -0.019026258 0.034893678 -200.32004 0 471700 -200.32004 -200.32004 0.00052304814 -0.00052448782 -0.0030009636 0.0050945958 -200.32004 0 471800 -200.32004 -200.32004 0.00053228763 0.00040126732 0.00034983105 0.00084576451 -200.32004 0 471900 -200.32004 -200.32004 4.1470278e-07 -0.00014039824 -0.00021420332 0.00035584567 -200.32004 0 472000 -200.32004 -200.32004 -0.00017465642 -0.00018252645 -0.00015819688 -0.00018324593 -200.32004 0 472068 -200.32004 -200.32004 4.0774646e-06 -1.3982419e-05 -1.3416604e-05 3.9631417e-05 -200.32004 0 Loop time of 30.2714 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 = -200.320022747 -200.320044488 -200.320044488 Force two-norm initial, final = 0.0569157 2.07701e-07 Force max component initial, final = 0.0449686 1.60658e-07 Final line search alpha, max atom move = 1 1.60658e-07 Iterations, force evaluations = 743 1485 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.269 | 28.269 | 28.269 | 0.0 | 93.38 Neigh | 0.14564 | 0.14564 | 0.14564 | 0.0 | 0.48 Comm | 0.59713 | 0.59713 | 0.59713 | 0.0 | 1.97 Output | 0.00035501 | 0.00035501 | 0.00035501 | 0.0 | 0.00 Modify | 0.0017281 | 0.0017281 | 0.0017281 | 0.0 | 0.01 Other | | 1.258 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74714 ave 74714 max 74714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74714 Ave neighs/atom = 644.086 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 : 472068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472068 -200.33568 -200.33568 -5.6367025 20.350486 -7.1337784 -30.126815 -200.33568 0 472100 -200.3358 -200.3358 -0.035742971 -0.029214695 -1.1191368 1.0411226 -200.3358 0 472200 -200.33581 -200.33581 0.0042307305 0.14230615 -0.039590143 -0.090023819 -200.33581 0 472300 -200.33581 -200.33581 0.085042723 0.051334728 0.044861747 0.15893169 -200.33581 0 472400 -200.33581 -200.33581 -0.023951204 0.0035313359 -0.033926252 -0.041458694 -200.33581 0 472500 -200.33581 -200.33581 0.0016881016 0.0035038119 0.0022477642 -0.00068727116 -200.33581 0 472600 -200.33581 -200.33581 -0.00033594502 -0.00061463073 -0.00038508744 -8.1169042e-06 -200.33581 0 472700 -200.33581 -200.33581 -3.4192414e-05 -3.874486e-05 -0.00020829979 0.0001444674 -200.33581 0 472800 -200.33581 -200.33581 -2.2781608e-07 -0.00011166057 0.00011592165 -4.9445351e-06 -200.33581 0 472900 -200.33581 -200.33581 2.3738962e-08 2.56818e-08 2.2919021e-08 2.2616066e-08 -200.33581 0 473000 -200.33581 -200.33581 9.8127283e-10 1.4744812e-09 -9.1851945e-10 2.3878567e-09 -200.33581 0 473007 -200.33581 -200.33581 8.34501e-10 5.0012478e-10 1.2034791e-09 7.9989913e-10 -200.33581 0 Loop time of 38.7383 on 1 procs for 939 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.335678558 -200.335810519 -200.335810519 Force two-norm initial, final = 0.151977 7.67637e-12 Force max component initial, final = 0.122123 4.87844e-12 Final line search alpha, max atom move = 1 4.87844e-12 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.749 | 35.749 | 35.749 | 0.0 | 92.28 Neigh | 0.66184 | 0.66184 | 0.66184 | 0.0 | 1.71 Comm | 0.64925 | 0.64925 | 0.64925 | 0.0 | 1.68 Output | 0.00055528 | 0.00055528 | 0.00055528 | 0.0 | 0.00 Modify | 0.0022597 | 0.0022597 | 0.0022597 | 0.0 | 0.01 Other | | 1.675 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74706 ave 74706 max 74706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74706 Ave neighs/atom = 644.017 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 : 473007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473007 -200.36037 -200.36037 -8.2673351 32.492928 -11.009093 -46.285841 -200.36037 0 473100 -200.36067 -200.36067 -0.32470937 -0.83559358 0.6435385 -0.78207302 -200.36067 0 473200 -200.36068 -200.36068 0.41377634 0.37937794 1.139755 -0.27780393 -200.36068 0 473300 -200.36068 -200.36068 0.30468519 -0.51240731 0.25265819 1.1738047 -200.36068 0 473400 -200.36068 -200.36068 0.0091325557 0.046859556 -0.01526104 -0.004200849 -200.36068 0 473500 -200.36068 -200.36068 -0.012543594 0.019750252 -0.065740264 0.0083592301 -200.36068 0 473600 -200.36069 -200.36069 -0.012826653 -0.024394195 0.024270694 -0.038356458 -200.36069 0 473700 -200.36069 -200.36069 0.0027912304 0.0023565907 0.0034069335 0.002610167 -200.36069 0 473761 -200.36069 -200.36069 -0.00010322322 -2.135317e-05 -0.00038917693 0.00010086043 -200.36069 0 Loop time of 31.1794 on 1 procs for 754 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.360365924 -200.360685018 -200.360685018 Force two-norm initial, final = 0.236316 5.30094e-06 Force max component initial, final = 0.187616 1.57749e-06 Final line search alpha, max atom move = 1 1.57749e-06 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.643 | 28.643 | 28.643 | 0.0 | 91.87 Neigh | 0.52696 | 0.52696 | 0.52696 | 0.0 | 1.69 Comm | 0.59848 | 0.59848 | 0.59848 | 0.0 | 1.92 Output | 0.00039721 | 0.00039721 | 0.00039721 | 0.0 | 0.00 Modify | 0.0017269 | 0.0017269 | 0.0017269 | 0.0 | 0.01 Other | | 1.409 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74518 ave 74518 max 74518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74518 Ave neighs/atom = 642.397 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 : 473761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473761 -200.3929 -200.3929 -10.903798 43.109954 -14.88514 -60.936207 -200.3929 0 473800 -200.39338 -200.39338 0.27486445 -3.6737635 1.7110922 2.7872647 -200.39338 0 473900 -200.39345 -200.39345 -0.21078765 0.79773092 -0.51367276 -0.9164211 -200.39345 0 474000 -200.39345 -200.39345 0.082178779 0.040965505 0.10094281 0.10462802 -200.39345 0 474100 -200.39345 -200.39345 0.22575922 0.23320489 0.22452391 0.21954888 -200.39345 0 474200 -200.39345 -200.39345 -0.029459049 -0.035231214 -0.013450755 -0.039695178 -200.39345 0 474300 -200.39345 -200.39345 0.034908583 0.025661265 0.039159267 0.039905217 -200.39345 0 474400 -200.39345 -200.39345 -2.3708537e-05 -0.0030601509 -0.0055030665 0.0084920918 -200.39345 0 474500 -200.39345 -200.39345 -1.9719273e-06 0.0002129747 4.8696533e-05 -0.00026758702 -200.39345 0 474600 -200.39345 -200.39345 -0.00011391115 0.00029975368 -0.0001986801 -0.00044280704 -200.39345 0 474700 -200.39345 -200.39345 7.4890563e-05 0.0013274542 7.0725239e-05 -0.0011735077 -200.39345 0 474766 -200.39345 -200.39345 0.00079417747 0.00055880348 0.0010543727 0.0007693562 -200.39345 0 Loop time of 41.9828 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 = -200.392900268 -200.393453597 -200.393453597 Force two-norm initial, final = 0.312089 6.22001e-06 Force max component initial, final = 0.246979 4.2735e-06 Final line search alpha, max atom move = 1 4.2735e-06 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.494 | 38.494 | 38.494 | 0.0 | 91.69 Neigh | 1.1319 | 1.1319 | 1.1319 | 0.0 | 2.70 Comm | 0.73876 | 0.73876 | 0.73876 | 0.0 | 1.76 Output | 0.00058174 | 0.00058174 | 0.00058174 | 0.0 | 0.00 Modify | 0.0023472 | 0.0023472 | 0.0023472 | 0.0 | 0.01 Other | | 1.615 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74546 ave 74546 max 74546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74546 Ave neighs/atom = 642.638 Neighbor list builds = 104 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 474766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474766 -200.43154 -200.43154 -12.787804 51.032352 -18.270277 -71.125485 -200.43154 0 474800 -200.43226 -200.43226 -0.29266132 -0.25006334 -0.82147531 0.19355468 -200.43226 0 474900 -200.43232 -200.43232 0.073340131 0.41209459 -0.60351085 0.41143665 -200.43232 0 475000 -200.43232 -200.43232 -0.022846345 -0.02921448 0.01695827 -0.056282825 -200.43232 0 475100 -200.43232 -200.43232 -0.0047314428 -0.012452378 -0.032010659 0.030268708 -200.43232 0 475200 -200.43232 -200.43232 -0.027522971 -0.04411783 -0.057713211 0.019262127 -200.43232 0 475300 -200.43232 -200.43232 0.0056179049 0.0015607087 0.0018278657 0.01346514 -200.43232 0 475400 -200.43232 -200.43232 0.001997132 0.0031901751 0.0061559749 -0.0033547538 -200.43232 0 475500 -200.43232 -200.43232 -0.00019118282 -0.00014452895 -0.00023652254 -0.00019249695 -200.43232 0 475600 -200.43232 -200.43232 -2.7433424e-05 9.4721487e-05 0.00026311212 -0.00044013388 -200.43232 0 475700 -200.43232 -200.43232 -4.2188444e-05 -0.00022756354 0.0002287584 -0.00012776019 -200.43232 0 475800 -200.43232 -200.43232 -6.0496929e-05 -0.00017495074 4.2485622e-05 -4.9025671e-05 -200.43232 0 475900 -200.43232 -200.43232 -5.5336749e-10 1.21601e-08 -1.7541686e-08 3.7214836e-09 -200.43232 0 476000 -200.43232 -200.43232 4.4198503e-09 -1.8214473e-09 9.0691999e-09 6.0117983e-09 -200.43232 0 476042 -200.43232 -200.43232 9.4698689e-11 4.8780443e-10 8.4702083e-11 -2.8841044e-10 -200.43232 0 Loop time of 52.2548 on 1 procs for 1276 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.431544132 -200.432322005 -200.432322005 Force two-norm initial, final = 0.366667 3.23609e-12 Force max component initial, final = 0.288248 1.97612e-12 Final line search alpha, max atom move = 1 1.97612e-12 Iterations, force evaluations = 1276 2551 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.529 | 48.529 | 48.529 | 0.0 | 92.87 Neigh | 0.66705 | 0.66705 | 0.66705 | 0.0 | 1.28 Comm | 0.95816 | 0.95816 | 0.95816 | 0.0 | 1.83 Output | 0.00073719 | 0.00073719 | 0.00073719 | 0.0 | 0.00 Modify | 0.003026 | 0.003026 | 0.003026 | 0.0 | 0.01 Other | | 2.096 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74674 ave 74674 max 74674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74674 Ave neighs/atom = 643.741 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 : 476042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476042 -200.47394 -200.47394 -13.706771 56.866873 -20.790446 -77.19674 -200.47394 0 476100 -200.47483 -200.47483 -2.4308121 -4.0887148 -4.2100046 1.0062833 -200.47483 0 476200 -200.47488 -200.47488 0.8656812 1.3442003 1.0511267 0.20171665 -200.47488 0 476300 -200.47488 -200.47488 0.02516944 0.037185609 0.16939256 -0.13106985 -200.47488 0 476400 -200.47488 -200.47488 0.02209307 0.034832076 0.10835689 -0.076909756 -200.47488 0 476500 -200.47488 -200.47488 0.031895453 0.0043596483 0.033248793 0.058077919 -200.47488 0 476600 -200.47488 -200.47488 0.012437444 0.0033485401 0.016378078 0.017585714 -200.47488 0 476700 -200.47488 -200.47488 0.0011968523 0.0019317049 -0.00026540347 0.0019242555 -200.47488 0 476706 -200.47488 -200.47488 -8.1188356e-05 -0.00069527429 -4.4595691e-05 0.00049630491 -200.47488 0 Loop time of 28.5452 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 = -200.473942774 -200.47487864 -200.47487864 Force two-norm initial, final = 0.402162 5.54584e-06 Force max component initial, final = 0.312814 2.8161e-06 Final line search alpha, max atom move = 1 2.8161e-06 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.245 | 25.245 | 25.245 | 0.0 | 88.44 Neigh | 1.4358 | 1.4358 | 1.4358 | 0.0 | 5.03 Comm | 0.53076 | 0.53076 | 0.53076 | 0.0 | 1.86 Output | 0.00038576 | 0.00038576 | 0.00038576 | 0.0 | 0.00 Modify | 0.001595 | 0.001595 | 0.001595 | 0.0 | 0.01 Other | | 1.332 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74734 ave 74734 max 74734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74734 Ave neighs/atom = 644.259 Neighbor list builds = 128 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 : 476706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476706 -200.51709 -200.51709 -14.05884 58.878894 -23.246033 -77.809382 -200.51709 0 476800 -200.51802 -200.51802 0.67233063 -0.11776271 -1.5291224 3.663877 -200.51802 0 476900 -200.51806 -200.51806 1.8729086 0.74257286 2.6302852 2.2458678 -200.51806 0 477000 -200.51807 -200.51807 -0.60795308 -0.43524568 -0.96605321 -0.42256036 -200.51807 0 477100 -200.51807 -200.51807 0.1034384 0.063443661 0.027224065 0.21964748 -200.51807 0 477200 -200.51807 -200.51807 -0.089370998 -0.17680902 -0.11318961 0.021885633 -200.51807 0 477300 -200.51807 -200.51807 0.0058170545 0.0027174911 0.017739589 -0.003005917 -200.51807 0 477400 -200.51807 -200.51807 -0.001275872 0.0046932209 -0.005511647 -0.0030091898 -200.51807 0 477500 -200.51807 -200.51807 -0.0012968887 -0.0023740961 0.0020169869 -0.0035335569 -200.51807 0 477600 -200.51807 -200.51807 0.0062333359 0.0097240243 0.0039777028 0.0049982807 -200.51807 0 477700 -200.51807 -200.51807 0.0015052721 0.00033324629 0.002811911 0.001370659 -200.51807 0 477736 -200.51807 -200.51807 -0.0013643021 -0.0028425844 -0.00070120976 -0.00054911216 -200.51807 0 Loop time of 44.0546 on 1 procs for 1030 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.517092988 -200.518068966 -200.518068966 Force two-norm initial, final = 0.41103 1.22189e-05 Force max component initial, final = 0.315254 1.15116e-05 Final line search alpha, max atom move = 1 1.15116e-05 Iterations, force evaluations = 1030 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.116 | 39.116 | 39.116 | 0.0 | 88.79 Neigh | 2.2704 | 2.2704 | 2.2704 | 0.0 | 5.15 Comm | 0.7673 | 0.7673 | 0.7673 | 0.0 | 1.74 Output | 0.00054646 | 0.00054646 | 0.00054646 | 0.0 | 0.00 Modify | 0.039085 | 0.039085 | 0.039085 | 0.0 | 0.09 Other | | 1.861 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74718 ave 74718 max 74718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74718 Ave neighs/atom = 644.121 Neighbor list builds = 200 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 477736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477736 -200.55745 -200.55745 -13.000535 57.187986 -23.995365 -72.194227 -200.55745 0 477800 -200.55826 -200.55826 0.87615975 0.055418745 -0.34666802 2.9197285 -200.55826 0 477900 -200.5583 -200.5583 0.30748475 1.3123753 -0.56420132 0.17428026 -200.5583 0 478000 -200.55831 -200.55831 0.27739832 0.56250153 -0.015318113 0.28501153 -200.55831 0 478100 -200.55831 -200.55831 -0.020178535 0.120092 -0.17054493 -0.010082682 -200.55831 0 478200 -200.55831 -200.55831 -0.10817912 -0.012366947 -0.19248897 -0.11968144 -200.55831 0 478300 -200.55831 -200.55831 -0.032345048 0.0327126 -0.09281356 -0.036934185 -200.55831 0 478400 -200.55831 -200.55831 -0.036003483 -0.014170678 -0.042639618 -0.051200153 -200.55831 0 478500 -200.55831 -200.55831 0.002775324 0.022740196 -0.01459948 0.00018525646 -200.55831 0 478600 -200.55831 -200.55831 0.0029801659 0.011239896 0.010528896 -0.012828294 -200.55831 0 478700 -200.55831 -200.55831 5.7117524e-05 0.00012043311 0.00036142947 -0.00031051 -200.55831 0 478800 -200.55831 -200.55831 4.4937278e-07 6.8969519e-05 -0.00017325159 0.00010563019 -200.55831 0 478840 -200.55831 -200.55831 -1.6855847e-07 -1.5352961e-07 -1.7303979e-07 -1.7910602e-07 -200.55831 0 Loop time of 46.163 on 1 procs for 1104 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.557445839 -200.558309021 -200.558309021 Force two-norm initial, final = 0.389797 1.09179e-08 Force max component initial, final = 0.292464 2.44503e-09 Final line search alpha, max atom move = 0.5 1.22251e-09 Iterations, force evaluations = 1104 2208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.037 | 42.037 | 42.037 | 0.0 | 91.06 Neigh | 1.6011 | 1.6011 | 1.6011 | 0.0 | 3.47 Comm | 0.85151 | 0.85151 | 0.85151 | 0.0 | 1.84 Output | 0.00066781 | 0.00066781 | 0.00066781 | 0.0 | 0.00 Modify | 0.0026124 | 0.0026124 | 0.0026124 | 0.0 | 0.01 Other | | 1.67 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74778 ave 74778 max 74778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74778 Ave neighs/atom = 644.638 Neighbor list builds = 130 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 : 478840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478840 -200.59107 -200.59107 -10.788336 51.272489 -23.839516 -59.797982 -200.59107 0 478900 -200.59164 -200.59164 0.54281279 4.2274773 -1.6237211 -0.97531779 -200.59164 0 479000 -200.59167 -200.59167 4.3365712 4.9640817 3.5790818 4.4665501 -200.59167 0 479100 -200.59168 -200.59168 0.21714103 0.050741986 0.30270164 0.29797948 -200.59168 0 479200 -200.59168 -200.59168 0.048585942 0.10314293 0.16836626 -0.12575136 -200.59168 0 479300 -200.59168 -200.59168 0.00096356626 0.0043604191 0.0029035514 -0.0043732717 -200.59168 0 479400 -200.59168 -200.59168 -0.00065330804 0.0093781321 -0.00028740042 -0.011050656 -200.59168 0 479500 -200.59168 -200.59168 -0.00056785751 1.822718e-05 -0.00046454711 -0.0012572526 -200.59168 0 479600 -200.59168 -200.59168 0.0002720928 0.00053386901 4.087574e-05 0.00024153366 -200.59168 0 479700 -200.59168 -200.59168 8.0952191e-08 7.2427492e-09 1.738007e-07 6.1813124e-08 -200.59168 0 479800 -200.59168 -200.59168 -1.1355786e-09 -7.9458674e-09 -3.4359755e-09 7.9751072e-09 -200.59168 0 479900 -200.59168 -200.59168 -2.5410521e-09 -5.0593345e-09 -2.1451244e-09 -4.1869738e-10 -200.59168 0 479961 -200.59168 -200.59168 -6.2355249e-10 -1.7666022e-09 2.3083264e-09 -2.4123816e-09 -200.59168 0 Loop time of 46.6883 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 = -200.591067406 -200.591679312 -200.591679312 Force two-norm initial, final = 0.336761 1.78543e-11 Force max component initial, final = 0.242217 9.77291e-12 Final line search alpha, max atom move = 1 9.77291e-12 Iterations, force evaluations = 1121 2242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.819 | 42.819 | 42.819 | 0.0 | 91.71 Neigh | 1.3306 | 1.3306 | 1.3306 | 0.0 | 2.85 Comm | 0.74229 | 0.74229 | 0.74229 | 0.0 | 1.59 Output | 0.021947 | 0.021947 | 0.021947 | 0.0 | 0.05 Modify | 0.023041 | 0.023041 | 0.023041 | 0.0 | 0.05 Other | | 1.752 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74786 ave 74786 max 74786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74786 Ave neighs/atom = 644.707 Neighbor list builds = 118 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 479961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479961 -200.61406 -200.61406 -7.3749994 41.136937 -22.423252 -40.838683 -200.61406 0 480000 -200.61434 -200.61434 -0.12793029 -0.45722768 -0.4900642 0.56350103 -200.61434 0 480100 -200.61436 -200.61436 -0.18272417 -0.21456798 0.12217264 -0.45577717 -200.61436 0 480200 -200.61436 -200.61436 -0.41318338 -0.29428207 -0.26564294 -0.67962513 -200.61436 0 480300 -200.61436 -200.61436 -0.23576567 -0.31452045 -0.2675845 -0.12519207 -200.61436 0 480400 -200.61436 -200.61436 0.084467862 0.12782855 -0.090890597 0.21646563 -200.61436 0 480500 -200.61436 -200.61436 0.013093972 -0.067494162 -0.1099585 0.21673458 -200.61436 0 480600 -200.61436 -200.61436 0.033245612 0.031234537 -0.099017491 0.16751979 -200.61436 0 480700 -200.61436 -200.61436 -0.012166423 -0.0083542802 -0.011828666 -0.016316322 -200.61436 0 480800 -200.61436 -200.61436 0.00010476796 0.00027540805 -6.036236e-06 4.4932074e-05 -200.61436 0 480900 -200.61436 -200.61436 4.925966e-07 -9.5542013e-07 1.5200215e-06 9.131884e-07 -200.61436 0 480926 -200.61436 -200.61436 1.7549385e-07 3.9185126e-06 -5.6629586e-06 2.2709276e-06 -200.61436 0 Loop time of 39.4589 on 1 procs for 965 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.614060696 -200.614363399 -200.614363399 Force two-norm initial, final = 0.253877 2.95749e-08 Force max component initial, final = 0.166612 2.29383e-08 Final line search alpha, max atom move = 1 2.29383e-08 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.933 | 36.933 | 36.933 | 0.0 | 93.60 Neigh | 0.543 | 0.543 | 0.543 | 0.0 | 1.38 Comm | 0.58053 | 0.58053 | 0.58053 | 0.0 | 1.47 Output | 0.00053835 | 0.00053835 | 0.00053835 | 0.0 | 0.00 Modify | 0.0022471 | 0.0022471 | 0.0022471 | 0.0 | 0.01 Other | | 1.4 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74874 ave 74874 max 74874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74874 Ave neighs/atom = 645.466 Neighbor list builds = 46 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 480926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480926 -200.62316 -200.62316 -3.0486592 27.424805 -19.979932 -16.59085 -200.62316 0 481000 -200.62323 -200.62323 -0.4456812 -0.80750723 -0.080441587 -0.44909479 -200.62323 0 481100 -200.62323 -200.62323 -0.054242624 0.030032114 -0.12639735 -0.066362638 -200.62323 0 481200 -200.62323 -200.62323 -0.029969049 0.30990812 -0.25722474 -0.14259052 -200.62323 0 481300 -200.62323 -200.62323 -0.062260928 0.24033718 -0.62800109 0.20088113 -200.62323 0 481400 -200.62323 -200.62323 0.0033892039 -0.01052593 0.012956385 0.007737156 -200.62323 0 481500 -200.62323 -200.62323 0.00042420104 0.00058125213 0.00043452233 0.00025682866 -200.62323 0 481600 -200.62323 -200.62323 5.6762152e-05 4.6188306e-05 5.9833746e-05 6.4264404e-05 -200.62323 0 481697 -200.62323 -200.62323 -3.6609245e-09 4.4964722e-08 6.1251283e-08 -1.1719878e-07 -200.62323 0 Loop time of 31.3912 on 1 procs for 771 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.623160509 -200.623227823 -200.623227823 Force two-norm initial, final = 0.153633 2.58771e-09 Force max component initial, final = 0.111068 7.28621e-10 Final line search alpha, max atom move = 0.5 3.64311e-10 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.472 | 29.472 | 29.472 | 0.0 | 93.88 Neigh | 0.24275 | 0.24275 | 0.24275 | 0.0 | 0.77 Comm | 0.54795 | 0.54795 | 0.54795 | 0.0 | 1.75 Output | 0.00038886 | 0.00038886 | 0.00038886 | 0.0 | 0.00 Modify | 0.022116 | 0.022116 | 0.022116 | 0.0 | 0.07 Other | | 1.107 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74886 ave 74886 max 74886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74886 Ave neighs/atom = 645.569 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 : 481697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481697 -200.61638 -200.61638 2.2997903 11.231212 -16.291716 11.959875 -200.61638 0 481700 -200.61639 -200.61639 -1.6345826 -5.295345 -0.83560123 1.2271985 -200.61639 0 481800 -200.61642 -200.61642 0.0033234577 0.064061499 0.13468112 -0.18877225 -200.61642 0 481900 -200.61642 -200.61642 -0.1079028 -0.28062536 -0.16958807 0.12650505 -200.61642 0 482000 -200.61642 -200.61642 0.19329379 0.21167285 0.24875517 0.11945335 -200.61642 0 482100 -200.61642 -200.61642 0.048427745 0.074144818 -0.061692219 0.13283064 -200.61642 0 482200 -200.61642 -200.61642 0.0028650969 -0.001480051 -0.00478428 0.014859622 -200.61642 0 482300 -200.61642 -200.61642 0.034629847 0.02578814 -0.0031810213 0.081282421 -200.61642 0 482400 -200.61642 -200.61642 0.0043935893 0.011282224 -0.0012705611 0.0031691048 -200.61642 0 482500 -200.61642 -200.61642 4.7230613e-06 1.4342614e-05 2.0063711e-05 -2.0237141e-05 -200.61642 0 482600 -200.61642 -200.61642 5.5387983e-08 -3.9316531e-07 2.1567096e-07 3.436583e-07 -200.61642 0 482656 -200.61642 -200.61642 8.7420939e-10 -1.9226014e-09 3.6930206e-09 8.5220889e-10 -200.61642 0 Loop time of 38.9483 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 = -200.616381811 -200.616419687 -200.616419687 Force two-norm initial, final = 0.0943708 2.97042e-11 Force max component initial, final = 0.0659781 1.49577e-11 Final line search alpha, max atom move = 1 1.49577e-11 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.064 | 36.064 | 36.064 | 0.0 | 92.60 Neigh | 0.18664 | 0.18664 | 0.18664 | 0.0 | 0.48 Comm | 0.76321 | 0.76321 | 0.76321 | 0.0 | 1.96 Output | 0.00055885 | 0.00055885 | 0.00055885 | 0.0 | 0.00 Modify | 0.022578 | 0.022578 | 0.022578 | 0.0 | 0.06 Other | | 1.911 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74894 ave 74894 max 74894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74894 Ave neighs/atom = 645.638 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 : 482656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482656 -200.5935 -200.5935 7.3993846 -6.2074624 -12.232838 40.638454 -200.5935 0 482700 -200.59376 -200.59376 -0.20595513 -0.18612035 -0.36052819 -0.071216843 -200.59376 0 482800 -200.59377 -200.59377 -0.051752615 -0.066456236 0.057795537 -0.14659715 -200.59377 0 482900 -200.59377 -200.59377 0.093091065 0.43491302 -0.32673519 0.17109536 -200.59377 0 483000 -200.59377 -200.59377 -0.0056613783 0.14472919 -0.1469478 -0.014765521 -200.59377 0 483100 -200.59377 -200.59377 -0.00061609421 -0.0017160445 -0.0041905308 0.0040582926 -200.59377 0 483200 -200.59377 -200.59377 0.00019795398 0.00036956136 0.00066881972 -0.00044451915 -200.59377 0 483300 -200.59377 -200.59377 -4.3649468e-05 -9.1335578e-05 -0.00018739849 0.00014778566 -200.59377 0 483400 -200.59377 -200.59377 8.1652596e-09 4.1186106e-07 -3.8018248e-07 -7.1827946e-09 -200.59377 0 483500 -200.59377 -200.59377 -9.6640708e-10 1.1504487e-09 1.5048226e-09 -5.5544925e-09 -200.59377 0 483539 -200.59377 -200.59377 3.9355027e-09 2.442144e-09 3.9584998e-09 5.4058642e-09 -200.59377 0 Loop time of 36.165 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 = -200.593500221 -200.593773423 -200.593773423 Force two-norm initial, final = 0.176925 2.91932e-11 Force max component initial, final = 0.164581 2.1891e-11 Final line search alpha, max atom move = 1 2.1891e-11 Iterations, force evaluations = 883 1765 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.596 | 33.596 | 33.596 | 0.0 | 92.90 Neigh | 0.54447 | 0.54447 | 0.54447 | 0.0 | 1.51 Comm | 0.62826 | 0.62826 | 0.62826 | 0.0 | 1.74 Output | 0.00050473 | 0.00050473 | 0.00050473 | 0.0 | 0.00 Modify | 0.0020297 | 0.0020297 | 0.0020297 | 0.0 | 0.01 Other | | 1.393 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74898 ave 74898 max 74898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74898 Ave neighs/atom = 645.672 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 483539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483539 -200.55616 -200.55616 12.191922 -23.272724 -7.8629413 67.711432 -200.55616 0 483600 -200.55684 -200.55684 0.16526704 1.167705 0.76617592 -1.4380798 -200.55684 0 483700 -200.55687 -200.55687 0.22521429 0.77813929 0.13306515 -0.23556156 -200.55687 0 483800 -200.55688 -200.55688 0.13085278 0.12304288 0.29304258 -0.023527113 -200.55688 0 483900 -200.55688 -200.55688 0.19438341 0.099613621 0.38078072 0.1027559 -200.55688 0 484000 -200.55688 -200.55688 0.041542356 0.037753679 0.033143151 0.053730239 -200.55688 0 484100 -200.55688 -200.55688 0.048057689 0.010852443 0.090334967 0.042985657 -200.55688 0 484200 -200.55688 -200.55688 0.021406066 0.057712022 -0.0012810212 0.0077871969 -200.55688 0 484300 -200.55688 -200.55688 -0.0051642474 -0.005035236 -0.0041044124 -0.0063530938 -200.55688 0 484400 -200.55688 -200.55688 0.00016949767 0.00027756822 8.0519516e-05 0.00015040528 -200.55688 0 484500 -200.55688 -200.55688 -1.0268099e-07 -1.6802232e-06 -1.8831568e-06 3.2553371e-06 -200.55688 0 484600 -200.55688 -200.55688 3.7033142e-08 7.9986304e-08 1.6263769e-07 -1.3152457e-07 -200.55688 0 484700 -200.55688 -200.55688 1.25971e-08 1.2695355e-09 -1.7065573e-09 3.8228321e-08 -200.55688 0 484800 -200.55688 -200.55688 -2.4901377e-09 -6.0150262e-09 -2.0671703e-09 6.1178335e-10 -200.55688 0 484900 -200.55688 -200.55688 1.716279e-09 3.7371397e-09 4.3115701e-09 -2.8998728e-09 -200.55688 0 485000 -200.55688 -200.55688 3.9271598e-10 -1.2586531e-09 2.1505551e-10 2.2217455e-09 -200.55688 0 485027 -200.55688 -200.55688 9.8018988e-10 3.4476715e-09 2.7204029e-10 -7.7914216e-10 -200.55688 0 Loop time of 63.0018 on 1 procs for 1488 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 = -200.556160357 -200.556878616 -200.556878616 Force two-norm initial, final = 0.29681 1.46115e-11 Force max component initial, final = 0.274241 1.39673e-11 Final line search alpha, max atom move = 1 1.39673e-11 Iterations, force evaluations = 1488 2976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.155 | 58.155 | 58.155 | 0.0 | 92.31 Neigh | 0.92143 | 0.92143 | 0.92143 | 0.0 | 1.46 Comm | 0.99722 | 0.99722 | 0.99722 | 0.0 | 1.58 Output | 0.00079775 | 0.00079775 | 0.00079775 | 0.0 | 0.00 Modify | 0.04431 | 0.04431 | 0.04431 | 0.0 | 0.07 Other | | 2.883 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74894 ave 74894 max 74894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74894 Ave neighs/atom = 645.638 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 : 485027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485027 -200.50747 -200.50747 15.981145 -37.690593 -3.8812963 89.515323 -200.50747 0 485100 -200.50865 -200.50865 -0.91964399 -2.9383559 -0.49685209 0.67627599 -200.50865 0 485200 -200.50868 -200.50868 -0.7285381 -1.514777 0.64279968 -1.313637 -200.50868 0 485300 -200.50869 -200.50869 -0.32924391 -0.51671122 -0.68236159 0.21134108 -200.50869 0 485400 -200.50869 -200.50869 -0.47537302 -0.59206364 0.093070197 -0.92712562 -200.50869 0 485500 -200.50869 -200.50869 -0.0026402907 -0.0078904422 -0.0015458876 0.0015154576 -200.50869 0 485600 -200.50869 -200.50869 0.019420254 0.0038815736 0.047580462 0.0067987271 -200.50869 0 485700 -200.50869 -200.50869 0.0096791038 0.0007489052 0.015269182 0.013019224 -200.50869 0 485800 -200.50869 -200.50869 0.00011833947 0.0013652211 0.0037678438 -0.0047780465 -200.50869 0 485900 -200.50869 -200.50869 -9.1865235e-05 -0.00023065995 -3.656238e-05 -8.3733715e-06 -200.50869 0 486000 -200.50869 -200.50869 1.0457658e-06 -2.786442e-06 2.522075e-06 3.4016644e-06 -200.50869 0 486049 -200.50869 -200.50869 1.609361e-06 1.7604383e-06 1.2899852e-06 1.7776596e-06 -200.50869 0 Loop time of 44.8948 on 1 procs for 1022 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 = -200.507468879 -200.508694198 -200.508694198 Force two-norm initial, final = 0.40023 1.40734e-08 Force max component initial, final = 0.36259 7.1992e-09 Final line search alpha, max atom move = 1 7.1992e-09 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.144 | 41.144 | 41.144 | 0.0 | 91.65 Neigh | 1.1637 | 1.1637 | 1.1637 | 0.0 | 2.59 Comm | 0.78144 | 0.78144 | 0.78144 | 0.0 | 1.74 Output | 0.021589 | 0.021589 | 0.021589 | 0.0 | 0.05 Modify | 0.0027063 | 0.0027063 | 0.0027063 | 0.0 | 0.01 Other | | 1.781 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74850 ave 74850 max 74850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74850 Ave neighs/atom = 645.259 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 : 486049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486049 -200.45138 -200.45138 19.046112 -47.849022 -0.45596592 105.44332 -200.45138 0 486100 -200.45293 -200.45293 6.4836285 5.7528061 7.1968519 6.5012276 -200.45293 0 486200 -200.45297 -200.45297 -0.28731634 1.6605147 -1.3832923 -1.1391714 -200.45297 0 486300 -200.45299 -200.45299 -0.15137284 -1.1684709 1.0847206 -0.37036824 -200.45299 0 486400 -200.453 -200.453 0.43038989 0.65125145 0.17704737 0.46287085 -200.453 0 486500 -200.45302 -200.45302 -0.12845845 -0.10713945 0.24202341 -0.52025931 -200.45302 0 486600 -200.45302 -200.45302 -0.15276269 -0.051634936 0.039276784 -0.44592992 -200.45302 0 486700 -200.45302 -200.45302 -0.077024864 -0.016031715 -0.28962235 0.074579471 -200.45302 0 486800 -200.45302 -200.45302 0.0013592939 -0.017710401 0.013440061 0.0083482221 -200.45302 0 486900 -200.45302 -200.45302 -3.0569863e-05 0.00040115577 0.00038997161 -0.00088283697 -200.45302 0 487000 -200.45302 -200.45302 -2.8183392e-08 -3.9963031e-07 3.503447e-07 -3.5264573e-08 -200.45302 0 487100 -200.45302 -200.45302 5.6563056e-10 -2.8668204e-09 4.657004e-09 -9.329198e-11 -200.45302 0 487200 -200.45302 -200.45302 -6.4160768e-10 -2.1984259e-09 6.9307254e-10 -4.1946968e-10 -200.45302 0 487203 -200.45302 -200.45302 1.2342395e-10 3.0383711e-10 -6.3262786e-11 1.2969752e-10 -200.45302 0 Loop time of 51.571 on 1 procs for 1154 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 = -200.451377685 -200.453017011 -200.453017011 Force two-norm initial, final = 0.476486 4.17272e-12 Force max component initial, final = 0.427172 1.23148e-12 Final line search alpha, max atom move = 1 1.23148e-12 Iterations, force evaluations = 1154 2308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.23 | 46.23 | 46.23 | 0.0 | 89.64 Neigh | 2.2848 | 2.2848 | 2.2848 | 0.0 | 4.43 Comm | 1.0004 | 1.0004 | 1.0004 | 0.0 | 1.94 Output | 0.00068307 | 0.00068307 | 0.00068307 | 0.0 | 0.00 Modify | 0.023225 | 0.023225 | 0.023225 | 0.0 | 0.05 Other | | 2.032 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74782 ave 74782 max 74782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74782 Ave neighs/atom = 644.672 Neighbor list builds = 172 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 : 487203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487203 -200.39197 -200.39197 20.334344 -54.61414 2.0959084 113.52126 -200.39197 0 487300 -200.39377 -200.39377 6.4690745 5.5503453 1.7244012 12.132477 -200.39377 0 487400 -200.39381 -200.39381 -0.63693226 -0.070031948 -0.35851726 -1.4822476 -200.39381 0 487500 -200.39381 -200.39381 0.1214274 -0.11510065 0.31537847 0.16400437 -200.39381 0 487600 -200.39381 -200.39381 0.10221966 -0.24291545 0.2631288 0.28644564 -200.39381 0 487700 -200.39381 -200.39381 0.019507 -0.009703795 0.050118328 0.018106468 -200.39381 0 487800 -200.39381 -200.39381 0.0055928786 0.022358932 0.0062567313 -0.011837028 -200.39381 0 487900 -200.39381 -200.39381 0.011061985 0.017601578 -0.0041584491 0.019742827 -200.39381 0 488000 -200.39381 -200.39381 4.0721703e-06 4.5821537e-05 -0.00018033347 0.00014672845 -200.39381 0 488100 -200.39381 -200.39381 -1.8726396e-06 -2.0094428e-06 -2.3396175e-06 -1.2688587e-06 -200.39381 0 488200 -200.39381 -200.39381 2.3612336e-06 -1.5893652e-06 -2.3869575e-07 8.9117617e-06 -200.39381 0 488300 -200.39381 -200.39381 8.6314866e-08 -2.2956885e-07 3.8000398e-07 1.0850947e-07 -200.39381 0 488400 -200.39381 -200.39381 7.6463374e-09 -7.9234627e-09 1.251449e-09 2.9611026e-08 -200.39381 0 488497 -200.39381 -200.39381 -1.2550276e-08 1.8099646e-08 -3.7820613e-08 -1.7929861e-08 -200.39381 0 Loop time of 56.9212 on 1 procs for 1294 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 = -200.391965684 -200.39381374 -200.39381374 Force two-norm initial, final = 0.518264 1.87454e-10 Force max component initial, final = 0.45998 1.53262e-10 Final line search alpha, max atom move = 1 1.53262e-10 Iterations, force evaluations = 1294 2587 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.123 | 52.123 | 52.123 | 0.0 | 91.57 Neigh | 1.5932 | 1.5932 | 1.5932 | 0.0 | 2.80 Comm | 0.94672 | 0.94672 | 0.94672 | 0.0 | 1.66 Output | 0.00071192 | 0.00071192 | 0.00071192 | 0.0 | 0.00 Modify | 0.0031226 | 0.0031226 | 0.0031226 | 0.0 | 0.01 Other | | 2.254 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74762 ave 74762 max 74762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74762 Ave neighs/atom = 644.5 Neighbor list builds = 132 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 488497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488497 -200.333 -200.333 20.718918 -56.514633 3.8079147 114.86347 -200.333 0 488500 -200.33324 -200.33324 -10.71131 17.787816 -67.190475 17.268729 -200.33324 0 488600 -200.33473 -200.33473 2.2878102 9.4622349 0.41416363 -3.0129678 -200.33473 0 488700 -200.33484 -200.33484 -0.49845905 -0.44197848 -1.0695541 0.016155375 -200.33484 0 488800 -200.33484 -200.33484 0.0080309696 0.14515053 0.040852182 -0.1619098 -200.33484 0 488900 -200.33484 -200.33484 0.0026542632 0.11171854 0.01310008 -0.11685583 -200.33484 0 489000 -200.33484 -200.33484 0.08141806 0.060003706 0.11741383 0.066836641 -200.33484 0 489100 -200.33484 -200.33484 -0.021029713 -0.036563255 -0.023136277 -0.0033896055 -200.33484 0 489200 -200.33484 -200.33484 0.0002021589 0.0028211344 0.0002730646 -0.0024877223 -200.33484 0 489300 -200.33484 -200.33484 0.0090633466 0.006454233 0.004565947 0.01616986 -200.33484 0 489324 -200.33484 -200.33484 -0.0038313629 -0.012409325 -0.0018307214 0.0027459576 -200.33484 0 Loop time of 37.2121 on 1 procs for 827 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 = -200.333002856 -200.334837409 -200.334837409 Force two-norm initial, final = 0.526664 5.62532e-05 Force max component initial, final = 0.46551 5.0317e-05 Final line search alpha, max atom move = 1 5.0317e-05 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.304 | 33.304 | 33.304 | 0.0 | 89.50 Neigh | 1.6612 | 1.6612 | 1.6612 | 0.0 | 4.46 Comm | 0.81231 | 0.81231 | 0.81231 | 0.0 | 2.18 Output | 0.0004952 | 0.0004952 | 0.0004952 | 0.0 | 0.00 Modify | 0.0019968 | 0.0019968 | 0.0019968 | 0.0 | 0.01 Other | | 1.432 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74726 ave 74726 max 74726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74726 Ave neighs/atom = 644.19 Neighbor list builds = 142 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 489324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489324 -200.27767 -200.27767 19.242627 -55.508264 4.5803542 108.65579 -200.27767 0 489400 -200.27927 -200.27927 -0.028532881 2.5481353 -2.4859476 -0.14778633 -200.27927 0 489500 -200.27928 -200.27928 -0.56076824 -0.86281379 0.67011135 -1.4896023 -200.27928 0 489600 -200.27928 -200.27928 0.15980283 1.020647 -0.34221943 -0.19901908 -200.27928 0 489700 -200.27929 -200.27929 0.13288869 0.1778684 0.1566849 0.06411276 -200.27929 0 489800 -200.27929 -200.27929 -0.001536289 -0.0023734508 -0.0052003066 0.0029648905 -200.27929 0 489900 -200.27929 -200.27929 -0.00085723277 0.00031075854 0.0023726469 -0.0052551037 -200.27929 0 490000 -200.27929 -200.27929 -0.00056287646 -0.00089842732 -0.00064399184 -0.00014621021 -200.27929 0 490100 -200.27929 -200.27929 -7.9159133e-07 1.3138569e-05 -6.636702e-06 -8.8766405e-06 -200.27929 0 490200 -200.27929 -200.27929 3.0164501e-08 1.5336447e-09 1.3713731e-08 7.5246127e-08 -200.27929 0 490300 -200.27929 -200.27929 6.8932204e-09 1.3938493e-08 8.6180473e-09 -1.8768795e-09 -200.27929 0 490311 -200.27929 -200.27929 1.1408694e-09 2.2187928e-09 1.5664687e-09 -3.6265344e-10 -200.27929 0 Loop time of 42.9724 on 1 procs for 987 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 = -200.277668885 -200.279285469 -200.279285469 Force two-norm initial, final = 0.502058 1.21538e-11 Force max component initial, final = 0.440442 8.99825e-12 Final line search alpha, max atom move = 1 8.99825e-12 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.52 | 39.52 | 39.52 | 0.0 | 91.97 Neigh | 1.0239 | 1.0239 | 1.0239 | 0.0 | 2.38 Comm | 0.62141 | 0.62141 | 0.62141 | 0.0 | 1.45 Output | 0.01692 | 0.01692 | 0.01692 | 0.0 | 0.04 Modify | 0.022821 | 0.022821 | 0.022821 | 0.0 | 0.05 Other | | 1.767 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74914 ave 74914 max 74914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74914 Ave neighs/atom = 645.81 Neighbor list builds = 80 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 490311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490311 -200.22849 -200.22849 17.475103 -50.717965 4.6875612 98.455712 -200.22849 0 490400 -200.22975 -200.22975 -0.31938289 -0.019983429 -0.80785951 -0.13030575 -200.22975 0 490500 -200.22977 -200.22977 -0.011445426 -0.060257823 0.11108428 -0.085162739 -200.22977 0 490600 -200.22977 -200.22977 0.060314662 -0.11367245 0.20306987 0.091546572 -200.22977 0 490700 -200.22977 -200.22977 -0.012697939 -0.0098712475 -0.012859797 -0.015362774 -200.22977 0 490800 -200.22977 -200.22977 -0.00082117554 -0.017977334 -0.00044918016 0.015962987 -200.22977 0 490900 -200.22977 -200.22977 -0.0012942297 -0.0039100362 -0.0010007722 0.0010281192 -200.22977 0 491000 -200.22977 -200.22977 0.0016485465 0.0015067384 -0.0005022614 0.0039411624 -200.22977 0 491061 -200.22977 -200.22977 -3.381794e-05 -0.00049983269 -0.00052121483 0.00091959369 -200.22977 0 Loop time of 32.9429 on 1 procs for 750 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 = -200.228485592 -200.229771763 -200.229771763 Force two-norm initial, final = 0.455673 4.74797e-06 Force max component initial, final = 0.399173 3.72781e-06 Final line search alpha, max atom move = 1 3.72781e-06 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.297 | 30.297 | 30.297 | 0.0 | 91.97 Neigh | 0.92476 | 0.92476 | 0.92476 | 0.0 | 2.81 Comm | 0.4753 | 0.4753 | 0.4753 | 0.0 | 1.44 Output | 0.00041008 | 0.00041008 | 0.00041008 | 0.0 | 0.00 Modify | 0.0018814 | 0.0018814 | 0.0018814 | 0.0 | 0.01 Other | | 1.243 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74906 ave 74906 max 74906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74906 Ave neighs/atom = 645.741 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 : 491061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491061 -200.1874 -200.1874 14.487589 -43.023333 4.3314914 82.154608 -200.1874 0 491100 -200.18824 -200.18824 8.2805535 2.5067699 11.61174 10.72315 -200.18824 0 491200 -200.18829 -200.18829 0.53126683 0.75009045 0.025244363 0.81846566 -200.18829 0 491300 -200.18829 -200.18829 -0.043813352 -0.25812123 0.037743703 0.088937467 -200.18829 0 491400 -200.18829 -200.18829 0.049491164 0.2034641 0.061156436 -0.11614704 -200.18829 0 491500 -200.18829 -200.18829 -0.016731396 -0.016777215 -0.021197927 -0.012219047 -200.18829 0 491600 -200.18829 -200.18829 0.00038303698 -0.013029044 -0.0030136097 0.017191765 -200.18829 0 491700 -200.18829 -200.18829 -0.00047175722 0.00038700796 -0.0043006845 0.0024984049 -200.18829 0 491800 -200.18829 -200.18829 0.00036964338 0.00033206676 0.00024414177 0.0005327216 -200.18829 0 491900 -200.18829 -200.18829 0.00066958598 0.00039933512 0.0010046564 0.00060476638 -200.18829 0 492000 -200.18829 -200.18829 -0.0006206457 -0.00079528766 -0.00092684988 -0.00013979955 -200.18829 0 492100 -200.18829 -200.18829 2.0791398e-05 0.00011078537 -6.8386588e-06 -4.1572522e-05 -200.18829 0 492200 -200.18829 -200.18829 6.0529495e-09 -8.2767023e-07 8.6263584e-07 -1.6806758e-08 -200.18829 0 492224 -200.18829 -200.18829 -4.0856645e-07 1.6330745e-06 -2.5162492e-06 -3.4252467e-07 -200.18829 0 Loop time of 50.4596 on 1 procs for 1163 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 = -200.187395402 -200.188291967 -200.188291967 Force two-norm initial, final = 0.381697 1.22771e-08 Force max component initial, final = 0.333144 1.02042e-08 Final line search alpha, max atom move = 1 1.02042e-08 Iterations, force evaluations = 1163 2326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.513 | 46.513 | 46.513 | 0.0 | 92.18 Neigh | 0.86695 | 0.86695 | 0.86695 | 0.0 | 1.72 Comm | 0.80878 | 0.80878 | 0.80878 | 0.0 | 1.60 Output | 0.0006988 | 0.0006988 | 0.0006988 | 0.0 | 0.00 Modify | 0.023243 | 0.023243 | 0.023243 | 0.0 | 0.05 Other | | 2.247 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74842 ave 74842 max 74842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74842 Ave neighs/atom = 645.19 Neighbor list builds = 66 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 : 492224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492224 -200.15579 -200.15579 11.097522 -33.445073 3.484853 63.252787 -200.15579 0 492300 -200.15631 -200.15631 0.18782938 0.2589432 -0.44810075 0.7526457 -200.15631 0 492400 -200.15633 -200.15633 -0.24321581 -0.76039109 0.16735961 -0.13661594 -200.15633 0 492500 -200.15633 -200.15633 -0.14004977 -0.091205081 -0.043958193 -0.28498604 -200.15633 0 492600 -200.15633 -200.15633 -0.024761128 0.01811824 -0.033171774 -0.059229849 -200.15633 0 492700 -200.15633 -200.15633 -0.0631256 -0.063272003 -0.065116425 -0.060988371 -200.15633 0 492800 -200.15633 -200.15633 -0.031775097 0.016543046 -0.020469507 -0.091398831 -200.15633 0 492900 -200.15633 -200.15633 0.011228109 -0.020652631 -0.015125438 0.069462397 -200.15633 0 493000 -200.15633 -200.15633 0.010932194 0.018332631 0.012168386 0.0022955657 -200.15633 0 493100 -200.15633 -200.15633 -0.00051596147 -0.0032864078 -0.0025279228 0.0042664462 -200.15633 0 493200 -200.15633 -200.15633 -0.0031106448 -0.0011122991 -0.0020710618 -0.0061485735 -200.15633 0 493300 -200.15633 -200.15633 0.0064427764 0.003288377 0.0068056085 0.0092343438 -200.15633 0 493400 -200.15633 -200.15633 -0.00055467012 -0.0010024177 -0.00094072718 0.0002791345 -200.15633 0 493417 -200.15633 -200.15633 -0.0025707025 -0.00087897086 -0.0013739104 -0.0054592263 -200.15633 0 Loop time of 51.7399 on 1 procs for 1193 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 = -200.155794406 -200.156326247 -200.156326247 Force two-norm initial, final = 0.294549 2.3778e-05 Force max component initial, final = 0.256533 2.21388e-05 Final line search alpha, max atom move = 1 2.21388e-05 Iterations, force evaluations = 1193 2386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.889 | 47.889 | 47.889 | 0.0 | 92.56 Neigh | 0.79529 | 0.79529 | 0.79529 | 0.0 | 1.54 Comm | 0.71927 | 0.71927 | 0.71927 | 0.0 | 1.39 Output | 0.00071096 | 0.00071096 | 0.00071096 | 0.0 | 0.00 Modify | 0.0029178 | 0.0029178 | 0.0029178 | 0.0 | 0.01 Other | | 2.332 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74814 ave 74814 max 74814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74814 Ave neighs/atom = 644.948 Neighbor list builds = 64 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 493417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493417 -200.13464 -200.13464 7.3132926 -22.619502 2.249041 42.310339 -200.13464 0 493500 -200.13488 -200.13488 -0.059880783 0.53910079 -0.0068243365 -0.7119188 -200.13488 0 493600 -200.13488 -200.13488 -0.26921194 0.12557706 -0.23087832 -0.70233457 -200.13488 0 493700 -200.13488 -200.13488 -0.014966862 0.040441395 -0.023752485 -0.061589497 -200.13488 0 493800 -200.13488 -200.13488 0.0082454178 0.013453996 0.002960008 0.0083222496 -200.13488 0 493900 -200.13488 -200.13488 0.0014157277 -0.0025522433 0.0020441972 0.0047552294 -200.13488 0 494000 -200.13488 -200.13488 0.0055228778 0.0029034635 0.009257631 0.0044075388 -200.13488 0 494053 -200.13488 -200.13488 -0.0014353799 -0.0005834413 0.003068846 -0.0067915443 -200.13488 0 Loop time of 26.391 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 = -200.134642481 -200.134883138 -200.134883138 Force two-norm initial, final = 0.197525 3.57181e-05 Force max component initial, final = 0.171616 2.75457e-05 Final line search alpha, max atom move = 1 2.75457e-05 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.113 | 24.113 | 24.113 | 0.0 | 91.37 Neigh | 0.65151 | 0.65151 | 0.65151 | 0.0 | 2.47 Comm | 0.39962 | 0.39962 | 0.39962 | 0.0 | 1.51 Output | 0.00031853 | 0.00031853 | 0.00031853 | 0.0 | 0.00 Modify | 0.0014915 | 0.0014915 | 0.0014915 | 0.0 | 0.01 Other | | 1.226 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9574 ave 9574 max 9574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74782 ave 74782 max 74782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74782 Ave neighs/atom = 644.672 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 : 494053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494053 -200.12452 -200.12452 3.4447358 -11.019248 1.1019433 20.251512 -200.12452 0 494100 -200.12458 -200.12458 -0.33268298 -0.27919784 -0.15719346 -0.56165766 -200.12458 0 494200 -200.12458 -200.12458 0.079443304 -0.10785935 -0.42864989 0.77483916 -200.12458 0 494300 -200.12458 -200.12458 -0.21302881 -0.22526864 -0.12088469 -0.29293311 -200.12458 0 494400 -200.12458 -200.12458 -0.24245547 -0.13252894 -0.024229791 -0.57060767 -200.12458 0 494500 -200.12458 -200.12458 -0.13912836 -0.31219528 -0.08614544 -0.019044344 -200.12458 0 494600 -200.12458 -200.12458 0.016132415 0.03964872 0.068964866 -0.060216341 -200.12458 0 494700 -200.12458 -200.12458 -0.041170206 -0.039400768 -0.031489213 -0.052620637 -200.12458 0 494800 -200.12458 -200.12458 -3.3999402e-05 7.5668412e-05 0.00012666143 -0.00030432805 -200.12458 0 494900 -200.12458 -200.12458 0.005497074 0.0098007162 0.010015078 -0.0033245723 -200.12458 0 495000 -200.12458 -200.12458 -0.00052088868 0.00060055283 0.0029683979 -0.0051316167 -200.12458 0 495100 -200.12458 -200.12458 -0.0013511693 -0.00092716355 0.0001137917 -0.0032401361 -200.12458 0 495200 -200.12458 -200.12458 -0.00018024948 0.00034037853 -0.00048215 -0.00039897696 -200.12458 0 495300 -200.12458 -200.12458 -0.0005153648 -0.0018829466 0.0015401647 -0.0012033125 -200.12458 0 495400 -200.12458 -200.12458 -1.1632154e-05 9.5210874e-05 5.5558e-05 -0.00018566534 -200.12458 0 495500 -200.12458 -200.12458 -2.1703529e-05 2.4944456e-05 -0.00034684978 0.00025679474 -200.12458 0 495600 -200.12458 -200.12458 5.6778533e-07 8.9605098e-08 6.3167917e-07 9.8207173e-07 -200.12458 0 495700 -200.12458 -200.12458 -1.9493665e-08 -2.5257054e-08 -2.4121013e-08 -9.1029276e-09 -200.12458 0 495764 -200.12458 -200.12458 8.3401855e-10 1.7755933e-09 8.3556614e-10 -1.0910379e-10 -200.12458 0 Loop time of 69.1123 on 1 procs for 1711 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.124524669 -200.124583849 -200.124583849 Force two-norm initial, final = 0.0950144 8.57898e-12 Force max component initial, final = 0.0821491 7.2032e-12 Final line search alpha, max atom move = 1 7.2032e-12 Iterations, force evaluations = 1711 3421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.696 | 64.696 | 64.696 | 0.0 | 93.61 Neigh | 0.23531 | 0.23531 | 0.23531 | 0.0 | 0.34 Comm | 0.94038 | 0.94038 | 0.94038 | 0.0 | 1.36 Output | 0.00099683 | 0.00099683 | 0.00099683 | 0.0 | 0.00 Modify | 0.040854 | 0.040854 | 0.040854 | 0.0 | 0.06 Other | | 3.198 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9585 ave 9585 max 9585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74786 ave 74786 max 74786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74786 Ave neighs/atom = 644.707 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 495764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495764 -200.1257 -200.1257 -0.31675025 1.0890621 0.023448916 -2.0627618 -200.1257 0 495800 -200.12571 -200.12571 -0.048835501 -0.23590553 0.085630627 0.0037683969 -200.12571 0 495900 -200.12571 -200.12571 -0.13759523 -0.12118637 -0.16789201 -0.1237073 -200.12571 0 496000 -200.12571 -200.12571 0.1666593 0.064728739 0.24653819 0.18871099 -200.12571 0 496100 -200.12571 -200.12571 -0.022233329 -0.014473504 -0.032439981 -0.019786501 -200.12571 0 496200 -200.12571 -200.12571 0.0055365564 -0.0073874849 0.017014621 0.0069825332 -200.12571 0 496300 -200.12571 -200.12571 -0.0050205097 -0.025853234 -0.0011677516 0.011959457 -200.12571 0 496400 -200.12571 -200.12571 -0.014243318 -0.013882796 -0.016686015 -0.012161144 -200.12571 0 496500 -200.12571 -200.12571 0.0003155592 -0.0012457968 0.0005029846 0.0016894898 -200.12571 0 496600 -200.12571 -200.12571 -0.0029494617 0.0022339911 -0.0019352525 -0.0091471236 -200.12571 0 496654 -200.12571 -200.12571 0.003047824 0.0015442722 0.0030215722 0.0045776276 -200.12571 0 Loop time of 35.8907 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 = -200.125704796 -200.125710513 -200.125710513 Force two-norm initial, final = 0.0107396 2.33802e-05 Force max component initial, final = 0.00836779 1.85696e-05 Final line search alpha, max atom move = 1 1.85696e-05 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.932 | 33.932 | 33.932 | 0.0 | 94.54 Neigh | 0.044425 | 0.044425 | 0.044425 | 0.0 | 0.12 Comm | 0.57079 | 0.57079 | 0.57079 | 0.0 | 1.59 Output | 0.0004971 | 0.0004971 | 0.0004971 | 0.0 | 0.00 Modify | 0.0020626 | 0.0020626 | 0.0020626 | 0.0 | 0.01 Other | | 1.341 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74774 ave 74774 max 74774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74774 Ave neighs/atom = 644.603 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 : 496654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496654 -200.13815 -200.13815 -4.4483259 12.993361 -1.3203014 -25.018037 -200.13815 0 496700 -200.13823 -200.13823 0.69741074 0.50957048 1.1405402 0.44212153 -200.13823 0 496800 -200.13824 -200.13824 -0.025656656 -0.43530322 -0.20610613 0.56443938 -200.13824 0 496900 -200.13824 -200.13824 -0.028771049 0.014645935 0.012869075 -0.11382816 -200.13824 0 497000 -200.13824 -200.13824 -0.031565107 -0.090344786 -0.064141316 0.05979078 -200.13824 0 497100 -200.13824 -200.13824 -0.011057728 -0.023162104 -0.039574436 0.029563355 -200.13824 0 497200 -200.13824 -200.13824 0.0015858166 0.00043931522 0.0023846842 0.0019334503 -200.13824 0 497300 -200.13824 -200.13824 0.00034927982 -0.00011751646 -0.00024615304 0.001411509 -200.13824 0 497400 -200.13824 -200.13824 1.054975e-06 -1.8630096e-06 5.8758737e-06 -8.4793909e-07 -200.13824 0 497500 -200.13824 -200.13824 1.4637769e-08 1.6169575e-08 1.4869409e-08 1.2874322e-08 -200.13824 0 497600 -200.13824 -200.13824 1.5758187e-09 1.7381747e-10 3.7768264e-09 7.7681227e-10 -200.13824 0 497700 -200.13824 -200.13824 -8.3191782e-10 -2.8308435e-09 1.6794979e-10 1.6714031e-10 -200.13824 0 497800 -200.13824 -200.13824 -5.1716153e-12 4.4989337e-11 -1.1121345e-11 -4.9382839e-11 -200.13824 0 497806 -200.13824 -200.13824 5.5663969e-11 -1.393652e-11 1.8412688e-10 -3.1984533e-12 -200.13824 0 Loop time of 46.6193 on 1 procs for 1152 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.138153157 -200.138238439 -200.138238439 Force two-norm initial, final = 0.116072 1.10572e-12 Force max component initial, final = 0.101488 7.46907e-13 Final line search alpha, max atom move = 1 7.46907e-13 Iterations, force evaluations = 1152 2304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.547 | 43.547 | 43.547 | 0.0 | 93.41 Neigh | 0.19324 | 0.19324 | 0.19324 | 0.0 | 0.41 Comm | 0.87724 | 0.87724 | 0.87724 | 0.0 | 1.88 Output | 0.0007081 | 0.0007081 | 0.0007081 | 0.0 | 0.00 Modify | 0.0027392 | 0.0027392 | 0.0027392 | 0.0 | 0.01 Other | | 1.999 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74762 ave 74762 max 74762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74762 Ave neighs/atom = 644.5 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 : 497806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497806 -200.16154 -200.16154 -8.0621436 24.171475 -2.4416393 -45.916267 -200.16154 0 497900 -200.16182 -200.16182 0.20957961 0.12606208 0.30139089 0.20128585 -200.16182 0 498000 -200.16182 -200.16182 -0.0423534 -0.32553577 -0.27594947 0.47442504 -200.16182 0 498100 -200.16182 -200.16182 0.036750188 0.15217868 0.18923545 -0.23116356 -200.16182 0 498200 -200.16182 -200.16182 0.0089348537 -0.001337738 -0.0040463058 0.032188605 -200.16182 0 498300 -200.16182 -200.16182 -0.0063092337 0.013129135 0.019788455 -0.051845291 -200.16182 0 498400 -200.16182 -200.16182 -0.015020082 -0.017020999 -0.018201221 -0.0098380262 -200.16182 0 498500 -200.16182 -200.16182 -0.019361815 -0.027843185 -0.028652883 -0.0015893769 -200.16182 0 498600 -200.16182 -200.16182 -0.0099962178 -0.015951214 -0.011521547 -0.0025158925 -200.16182 0 498700 -200.16182 -200.16182 0.0015712681 0.0028036208 0.0035065075 -0.001596324 -200.16182 0 498800 -200.16182 -200.16182 -0.0016347861 -0.00043340571 -0.0016494913 -0.0028214612 -200.16182 0 498801 -200.16182 -200.16182 -0.00076539531 -0.0015763642 -0.0055310037 0.004811182 -200.16182 0 Loop time of 41.0755 on 1 procs for 995 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.161538252 -200.161824219 -200.161824219 Force two-norm initial, final = 0.2136 3.14068e-05 Force max component initial, final = 0.186254 2.24349e-05 Final line search alpha, max atom move = 1 2.24349e-05 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.013 | 38.013 | 38.013 | 0.0 | 92.54 Neigh | 0.85511 | 0.85511 | 0.85511 | 0.0 | 2.08 Comm | 0.60028 | 0.60028 | 0.60028 | 0.0 | 1.46 Output | 0.00061035 | 0.00061035 | 0.00061035 | 0.0 | 0.00 Modify | 0.022809 | 0.022809 | 0.022809 | 0.0 | 0.06 Other | | 1.584 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74818 ave 74818 max 74818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74818 Ave neighs/atom = 644.983 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 : 498801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498801 -200.19519 -200.19519 -11.437966 34.544009 -3.5953455 -65.262561 -200.19519 0 498900 -200.19577 -200.19577 0.85042468 -0.47940292 3.4424022 -0.41172526 -200.19577 0 499000 -200.19577 -200.19577 0.17046181 0.61884029 0.0053462012 -0.11280106 -200.19577 0 499100 -200.19577 -200.19577 0.026368232 0.088786711 -0.17542108 0.16573907 -200.19577 0 499200 -200.19577 -200.19577 -0.04028767 -0.032705902 -0.040921044 -0.047236065 -200.19577 0 499300 -200.19577 -200.19577 0.084543828 0.11846022 0.11784135 0.017329914 -200.19577 0 499400 -200.19577 -200.19577 -0.064200877 -0.039077469 -0.031740229 -0.12178493 -200.19577 0 499500 -200.19577 -200.19577 -0.0089008374 -0.007428146 -0.0067095933 -0.012564773 -200.19577 0 499600 -200.19577 -200.19577 0.0015209602 0.0010960783 -0.00089484072 0.004361643 -200.19577 0 499700 -200.19577 -200.19577 -0.00067959283 -0.00020859318 -0.00069374433 -0.001136441 -200.19577 0 499785 -200.19577 -200.19577 0.00035828508 0.00029140614 0.00043977409 0.00034367501 -200.19577 0 Loop time of 40.1273 on 1 procs for 984 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.195188853 -200.195774632 -200.195774632 Force two-norm initial, final = 0.303955 2.69686e-06 Force max component initial, final = 0.264706 1.78365e-06 Final line search alpha, max atom move = 1 1.78365e-06 Iterations, force evaluations = 984 1967 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.367 | 37.367 | 37.367 | 0.0 | 93.12 Neigh | 0.47651 | 0.47651 | 0.47651 | 0.0 | 1.19 Comm | 0.71255 | 0.71255 | 0.71255 | 0.0 | 1.78 Output | 0.00049162 | 0.00049162 | 0.00049162 | 0.0 | 0.00 Modify | 0.0022871 | 0.0022871 | 0.0022871 | 0.0 | 0.01 Other | | 1.569 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74798 ave 74798 max 74798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74798 Ave neighs/atom = 644.81 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 : 499785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499785 -200.23806 -200.23806 -14.71667 42.756143 -4.2728556 -82.633297 -200.23806 0 499800 -200.23885 -200.23885 1.5023855 1.4286266 0.94104478 2.1374851 -200.23885 0 499900 -200.23897 -200.23897 -0.93722588 1.7395931 -2.4421561 -2.1091147 -200.23897 0 500000 -200.239 -200.239 0.0051525487 -0.18740578 -0.44559409 0.64845751 -200.239 0 500100 -200.239 -200.239 0.14731934 0.13261198 0.035454426 0.27389163 -200.239 0 500200 -200.239 -200.239 -0.016095449 -0.036468625 -0.013201734 0.0013840116 -200.239 0 500300 -200.239 -200.239 0.0048316691 0.0058796002 0.0090522489 -0.0004368417 -200.239 0 500400 -200.239 -200.239 0.048545122 0.076131169 0.044929787 0.024574409 -200.239 0 500500 -200.239 -200.239 -0.0013266345 0.0027003538 -0.0025916157 -0.0040886416 -200.239 0 500600 -200.239 -200.239 -0.0043771094 -0.0033834937 -0.0011780904 -0.008569744 -200.239 0 500700 -200.239 -200.239 0.0004050295 -0.00077159744 -5.4159056e-05 0.002040845 -200.239 0 500780 -200.239 -200.239 -0.00014445843 -0.00045753313 -0.00044099492 0.00046515275 -200.239 0 Loop time of 41.4537 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 = -200.23805823 -200.239003133 -200.239003133 Force two-norm initial, final = 0.382911 3.95436e-06 Force max component initial, final = 0.335124 1.88669e-06 Final line search alpha, max atom move = 1 1.88669e-06 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.479 | 37.479 | 37.479 | 0.0 | 90.41 Neigh | 1.3251 | 1.3251 | 1.3251 | 0.0 | 3.20 Comm | 0.89427 | 0.89427 | 0.89427 | 0.0 | 2.16 Output | 0.00055051 | 0.00055051 | 0.00055051 | 0.0 | 0.00 Modify | 0.0023067 | 0.0023067 | 0.0023067 | 0.0 | 0.01 Other | | 1.753 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74858 ave 74858 max 74858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74858 Ave neighs/atom = 645.328 Neighbor list builds = 110 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 500780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500780 -200.28862 -200.28862 -16.953181 49.456741 -4.4119267 -95.904356 -200.28862 0 500800 -200.28974 -200.28974 -0.34755919 0.35743431 -0.22333144 -1.1767804 -200.28974 0 500900 -200.28991 -200.28991 -2.9326802 -2.2630995 -4.3763512 -2.15859 -200.28991 0 501000 -200.28992 -200.28992 -0.091728686 -0.066656713 -0.56579002 0.35726068 -200.28992 0 501100 -200.28992 -200.28992 0.0057219112 0.045683941 0.058511309 -0.087029515 -200.28992 0 501200 -200.28992 -200.28992 -0.030391273 -0.0091837274 -0.03953532 -0.042454773 -200.28992 0 501300 -200.28992 -200.28992 -0.0039559046 -0.0032077927 1.4625303e-05 -0.0086745465 -200.28992 0 501400 -200.28992 -200.28992 0.0020149351 0.00067837576 0.0043532262 0.0010132033 -200.28992 0 501500 -200.28992 -200.28992 -7.5062009e-05 -0.00039818852 1.2919053e-05 0.00016008344 -200.28992 0 501600 -200.28992 -200.28992 0.0003929434 0.00074111723 0.00034014925 9.7563716e-05 -200.28992 0 501700 -200.28992 -200.28992 0.00010888503 -4.1511466e-06 0.00012640477 0.00020440146 -200.28992 0 501800 -200.28992 -200.28992 4.5676065e-06 8.9980821e-07 -1.0611751e-05 2.3414762e-05 -200.28992 0 501897 -200.28992 -200.28992 5.114771e-08 5.1067328e-08 4.2719542e-08 5.9656261e-08 -200.28992 0 Loop time of 46.3639 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 = linesearch alpha is zero Energy initial, next-to-last, final = -200.288616858 -200.289922629 -200.289922629 Force two-norm initial, final = 0.444027 4.12697e-09 Force max component initial, final = 0.388885 1.12909e-09 Final line search alpha, max atom move = 0.5 5.64547e-10 Iterations, force evaluations = 1117 2234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.279 | 42.279 | 42.279 | 0.0 | 91.19 Neigh | 1.3513 | 1.3513 | 1.3513 | 0.0 | 2.91 Comm | 0.67155 | 0.67155 | 0.67155 | 0.0 | 1.45 Output | 0.0006423 | 0.0006423 | 0.0006423 | 0.0 | 0.00 Modify | 0.0026331 | 0.0026331 | 0.0026331 | 0.0 | 0.01 Other | | 2.059 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74890 ave 74890 max 74890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74890 Ave neighs/atom = 645.603 Neighbor list builds = 118 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 : 501897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501897 -200.34481 -200.34481 -18.713856 53.293105 -4.1949721 -105.2397 -200.34481 0 501900 -200.345 -200.345 3.4886128 -28.854169 49.200688 -9.8806801 -200.345 0 502000 -200.34637 -200.34637 -0.24910892 -1.1230535 0.94795321 -0.57222647 -200.34637 0 502100 -200.34641 -200.34641 0.059510424 0.10430249 0.25669893 -0.18247015 -200.34641 0 502200 -200.34641 -200.34641 -0.0044754038 0.022621929 -0.24353169 0.20748355 -200.34641 0 502300 -200.34641 -200.34641 -0.003033538 -0.020248623 0.02027343 -0.0091254208 -200.34641 0 502400 -200.34641 -200.34641 -0.015094834 -0.054037271 0.0090531866 -0.00030041683 -200.34641 0 502500 -200.34641 -200.34641 0.0016061708 -0.0043403005 -0.001486406 0.010645219 -200.34641 0 502600 -200.34641 -200.34641 9.2317382e-05 0.0010734716 -0.0019967638 0.0012002444 -200.34641 0 502700 -200.34641 -200.34641 0.00069113721 0.0011641495 -0.00015396967 0.0010632318 -200.34641 0 502800 -200.34641 -200.34641 9.1790243e-05 0.00037714596 -0.00011197509 1.0199861e-05 -200.34641 0 502900 -200.34641 -200.34641 7.6783717e-05 0.00059883903 0.00034356839 -0.00071205627 -200.34641 0 502947 -200.34641 -200.34641 -3.5158869e-05 -0.00018287849 -0.00015460094 0.00023200282 -200.34641 0 Loop time of 44.1826 on 1 procs for 1050 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.344806045 -200.346412312 -200.346412312 Force two-norm initial, final = 0.485346 1.85696e-06 Force max component initial, final = 0.426661 9.40749e-07 Final line search alpha, max atom move = 1 9.40749e-07 Iterations, force evaluations = 1050 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.355 | 40.355 | 40.355 | 0.0 | 91.34 Neigh | 1.6761 | 1.6761 | 1.6761 | 0.0 | 3.79 Comm | 0.81653 | 0.81653 | 0.81653 | 0.0 | 1.85 Output | 0.00062132 | 0.00062132 | 0.00062132 | 0.0 | 0.00 Modify | 0.00249 | 0.00249 | 0.00249 | 0.0 | 0.01 Other | | 1.332 | | | 3.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74746 ave 74746 max 74746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74746 Ave neighs/atom = 644.362 Neighbor list builds = 160 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 : 502947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502947 -200.40396 -200.40396 -19.576923 53.856142 -3.3258399 -109.26107 -200.40396 0 503000 -200.40564 -200.40564 -0.39783121 -1.317244 0.38876643 -0.26501603 -200.40564 0 503100 -200.40573 -200.40573 0.088379229 0.33458305 0.47664872 -0.54609408 -200.40573 0 503200 -200.40573 -200.40573 -0.0016482804 -0.0068391791 0.0022016244 -0.00030728648 -200.40573 0 503300 -200.40573 -200.40573 0.0016329235 0.014512003 -0.025072868 0.015459636 -200.40573 0 503400 -200.40573 -200.40573 5.7825672e-05 0.00032559238 0.00013173773 -0.00028385309 -200.40573 0 503491 -200.40573 -200.40573 -0.00069337907 -0.00034074575 -0.00083628179 -0.00090310967 -200.40573 0 Loop time of 22.7348 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 = -200.403956605 -200.405731794 -200.405731794 Force two-norm initial, final = 0.50113 5.19971e-06 Force max component initial, final = 0.442877 3.66138e-06 Final line search alpha, max atom move = 1 3.66138e-06 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.76 | 20.76 | 20.76 | 0.0 | 91.31 Neigh | 0.68698 | 0.68698 | 0.68698 | 0.0 | 3.02 Comm | 0.43549 | 0.43549 | 0.43549 | 0.0 | 1.92 Output | 0.00026774 | 0.00026774 | 0.00026774 | 0.0 | 0.00 Modify | 0.0012701 | 0.0012701 | 0.0012701 | 0.0 | 0.01 Other | | 0.8512 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74774 ave 74774 max 74774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74774 Ave neighs/atom = 644.603 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 : 503491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503491 -200.4628 -200.4628 -19.190564 50.815253 -1.4553881 -106.93156 -200.4628 0 503500 -200.464 -200.464 -39.64794 -31.554583 -82.369635 -5.0196007 -200.464 0 503600 -200.46454 -200.46454 -0.041403926 0.071856698 0.081221401 -0.27728988 -200.46454 0 503700 -200.46455 -200.46455 -0.1388593 -0.094472973 -0.037379537 -0.28472539 -200.46455 0 503800 -200.46455 -200.46455 0.11443095 0.16604943 0.3070154 -0.129772 -200.46455 0 503900 -200.46455 -200.46455 -0.0020957434 0.0058682542 -0.0049092845 -0.0072461998 -200.46455 0 504000 -200.46455 -200.46455 0.0010365205 0.00054830652 0.00028588564 0.0022753694 -200.46455 0 504090 -200.46455 -200.46455 3.572905e-05 0.00012933046 0.00024655099 -0.0002686943 -200.46455 0 Loop time of 25.7223 on 1 procs for 599 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 = -200.462801369 -200.464549745 -200.464549745 Force two-norm initial, final = 0.487051 1.58977e-06 Force max component initial, final = 0.433346 1.08913e-06 Final line search alpha, max atom move = 1 1.08913e-06 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.997 | 22.997 | 22.997 | 0.0 | 89.41 Neigh | 1.0567 | 1.0567 | 1.0567 | 0.0 | 4.11 Comm | 0.4551 | 0.4551 | 0.4551 | 0.0 | 1.77 Output | 0.020737 | 0.020737 | 0.020737 | 0.0 | 0.08 Modify | 0.042263 | 0.042263 | 0.042263 | 0.0 | 0.16 Other | | 1.15 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74814 ave 74814 max 74814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74814 Ave neighs/atom = 644.948 Neighbor list builds = 94 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 : 504090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504090 -200.51755 -200.51755 -17.729112 44.119188 1.079362 -98.385885 -200.51755 0 504100 -200.51869 -200.51869 30.305871 34.573257 15.917466 40.426889 -200.51869 0 504200 -200.51904 -200.51904 -0.3378752 -0.98550701 -0.56329361 0.53517502 -200.51904 0 504300 -200.51905 -200.51905 -0.52175064 -0.90472462 -1.0022263 0.34169903 -200.51905 0 504400 -200.51906 -200.51906 0.018171392 -0.20118401 -0.051050772 0.30674895 -200.51906 0 504500 -200.51906 -200.51906 0.14276291 -0.038767687 0.1475798 0.31947663 -200.51906 0 504600 -200.51906 -200.51906 0.040034914 0.0041921565 0.029261014 0.086651573 -200.51906 0 504700 -200.51906 -200.51906 -0.087510875 -0.1077349 -0.12103021 -0.03376752 -200.51906 0 504800 -200.51906 -200.51906 0.068414274 0.031211886 -0.064330982 0.23836192 -200.51906 0 504900 -200.51906 -200.51906 0.0010408314 -0.0057766433 0.0063273415 0.002571796 -200.51906 0 505000 -200.51906 -200.51906 0.00017659908 0.00023361662 0.00087850307 -0.00058232245 -200.51906 0 505100 -200.51906 -200.51906 1.2143386e-05 4.676151e-05 -1.6045269e-05 5.7139151e-06 -200.51906 0 505200 -200.51906 -200.51906 1.3122829e-06 -1.8861974e-06 -2.3103335e-06 8.1333795e-06 -200.51906 0 505300 -200.51906 -200.51906 6.8272012e-08 2.6049992e-08 -9.3868083e-10 1.7970473e-07 -200.51906 0 505400 -200.51906 -200.51906 -6.5150792e-10 2.435552e-09 -1.8110592e-08 1.3720516e-08 -200.51906 0 505481 -200.51906 -200.51906 1.1018236e-09 1.5813052e-09 1.2939498e-09 4.3021567e-10 -200.51906 0 Loop time of 60.3637 on 1 procs for 1391 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 = -200.517550356 -200.519060846 -200.519060846 Force two-norm initial, final = 0.443704 8.66681e-12 Force max component initial, final = 0.398637 6.40417e-12 Final line search alpha, max atom move = 1 6.40417e-12 Iterations, force evaluations = 1391 2782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.847 | 55.847 | 55.847 | 0.0 | 92.52 Neigh | 1.0973 | 1.0973 | 1.0973 | 0.0 | 1.82 Comm | 1.0705 | 1.0705 | 1.0705 | 0.0 | 1.77 Output | 0.00081134 | 0.00081134 | 0.00081134 | 0.0 | 0.00 Modify | 0.019708 | 0.019708 | 0.019708 | 0.0 | 0.03 Other | | 2.329 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74866 ave 74866 max 74866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74866 Ave neighs/atom = 645.397 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 : 505481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505481 -200.56418 -200.56418 -14.825847 33.511335 4.5902289 -82.579106 -200.56418 0 505500 -200.5651 -200.5651 -1.2248956 13.172448 -12.320624 -4.5265108 -200.5651 0 505600 -200.56527 -200.56527 1.3930766 1.5378735 2.8330301 -0.19167366 -200.56527 0 505700 -200.56527 -200.56527 -0.27231063 -0.393298 -0.027885597 -0.39574829 -200.56527 0 505800 -200.56527 -200.56527 0.36754555 0.16457798 0.64358915 0.29446952 -200.56527 0 505900 -200.56528 -200.56528 -0.0014326883 0.010983309 -0.032555061 0.017273687 -200.56528 0 506000 -200.56528 -200.56528 -0.0040966654 -0.0065373135 0.0037630268 -0.0095157096 -200.56528 0 506100 -200.56528 -200.56528 -9.6271442e-05 -9.1311768e-05 -0.00012349276 -7.4009799e-05 -200.56528 0 506187 -200.56528 -200.56528 -6.5507003e-09 1.6192648e-07 -8.2094925e-08 -9.9483659e-08 -200.56528 0 Loop time of 31.1307 on 1 procs for 706 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.56418414 -200.565276028 -200.565276028 Force two-norm initial, final = 0.367431 4.64475e-08 Force max component initial, final = 0.334533 8.99517e-09 Final line search alpha, max atom move = 0.5 4.49758e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.026 | 28.026 | 28.026 | 0.0 | 90.03 Neigh | 1.0211 | 1.0211 | 1.0211 | 0.0 | 3.28 Comm | 0.58309 | 0.58309 | 0.58309 | 0.0 | 1.87 Output | 0.00039363 | 0.00039363 | 0.00039363 | 0.0 | 0.00 Modify | 0.0016956 | 0.0016956 | 0.0016956 | 0.0 | 0.01 Other | | 1.499 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74918 ave 74918 max 74918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74918 Ave neighs/atom = 645.845 Neighbor list builds = 87 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 : 506187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506187 -200.59892 -200.59892 -10.994714 19.557363 8.472652 -61.014158 -200.59892 0 506200 -200.59937 -200.59937 -4.5627946 -3.4208279 -9.3971674 -0.87038847 -200.59937 0 506300 -200.59949 -200.59949 0.17164005 1.0617526 0.67656903 -1.2234015 -200.59949 0 506400 -200.59953 -200.59953 -0.085483681 -0.085481556 -0.024891519 -0.14607797 -200.59953 0 506500 -200.59953 -200.59953 0.10159457 0.24477528 -0.10444329 0.16445171 -200.59953 0 506600 -200.59953 -200.59953 -0.012523684 -0.015770087 -0.03845337 0.016652406 -200.59953 0 506700 -200.59953 -200.59953 0.063177535 0.16863718 0.080756129 -0.059860699 -200.59953 0 506800 -200.59953 -200.59953 0.0063081509 -0.0087551495 0.0061365294 0.021543073 -200.59953 0 506900 -200.59953 -200.59953 0.0017789965 0.00081814127 -0.00033103724 0.0048498855 -200.59953 0 507000 -200.59953 -200.59953 0.00042658527 -9.5454261e-05 0.00043916286 0.00093604722 -200.59953 0 507100 -200.59953 -200.59953 0.0004527487 0.00024599611 0.0011600914 -4.7841372e-05 -200.59953 0 507200 -200.59953 -200.59953 3.9537827e-07 1.2810233e-06 1.9392965e-06 -2.034185e-06 -200.59953 0 507277 -200.59953 -200.59953 6.5937507e-09 3.4116371e-08 -1.2556937e-08 -1.7781812e-09 -200.59953 0 Loop time of 48.6272 on 1 procs for 1090 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.598919799 -200.599527023 -200.599527023 Force two-norm initial, final = 0.266333 6.4478e-09 Force max component initial, final = 0.247137 1.46009e-09 Final line search alpha, max atom move = 0.5 7.30043e-10 Iterations, force evaluations = 1090 2180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.676 | 43.676 | 43.676 | 0.0 | 89.82 Neigh | 2.1321 | 2.1321 | 2.1321 | 0.0 | 4.38 Comm | 0.9447 | 0.9447 | 0.9447 | 0.0 | 1.94 Output | 0.0006268 | 0.0006268 | 0.0006268 | 0.0 | 0.00 Modify | 0.02318 | 0.02318 | 0.02318 | 0.0 | 0.05 Other | | 1.851 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74898 ave 74898 max 74898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74898 Ave neighs/atom = 645.672 Neighbor list builds = 176 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 507277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507277 -200.61888 -200.61888 -6.213001 3.1728053 12.840713 -34.652521 -200.61888 0 507300 -200.61903 -200.61903 -4.0498272 -4.3658178 -1.9717561 -5.8119076 -200.61903 0 507400 -200.61907 -200.61907 -1.3053709 -1.6668571 -0.023567776 -2.2256877 -200.61907 0 507500 -200.61908 -200.61908 -0.24685336 0.40891718 -0.18133828 -0.96813897 -200.61908 0 507600 -200.61908 -200.61908 -0.11016375 0.13804002 0.066646327 -0.5351776 -200.61908 0 507700 -200.61908 -200.61908 0.022466333 -0.056862314 -0.174422 0.29868331 -200.61908 0 507800 -200.61908 -200.61908 -0.084157235 -0.07771238 -0.088298427 -0.086460899 -200.61908 0 507900 -200.61908 -200.61908 0.016333508 0.012229723 0.021773643 0.01499716 -200.61908 0 508000 -200.61908 -200.61908 -0.038766775 -0.010266609 -0.065674035 -0.04035968 -200.61908 0 508100 -200.61908 -200.61908 -0.033981394 -0.042038983 -0.031209591 -0.028695607 -200.61908 0 508200 -200.61908 -200.61908 0.00026094288 -0.00068806823 0.000382015 0.0010888819 -200.61908 0 508300 -200.61908 -200.61908 4.042454e-06 -5.2217776e-05 -5.4401249e-05 0.00011874639 -200.61908 0 508395 -200.61908 -200.61908 -3.701681e-08 -1.4057429e-08 -3.3801532e-08 -6.3191468e-08 -200.61908 0 Loop time of 49.8714 on 1 procs for 1118 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.618876546 -200.619080582 -200.619080582 Force two-norm initial, final = 0.152914 1.42567e-08 Force max component initial, final = 0.140345 3.0526e-09 Final line search alpha, max atom move = 0.5 1.5263e-09 Iterations, force evaluations = 1118 2236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.957 | 44.957 | 44.957 | 0.0 | 90.15 Neigh | 2.1949 | 2.1949 | 2.1949 | 0.0 | 4.40 Comm | 0.84491 | 0.84491 | 0.84491 | 0.0 | 1.69 Output | 0.020995 | 0.020995 | 0.020995 | 0.0 | 0.04 Modify | 0.0027752 | 0.0027752 | 0.0027752 | 0.0 | 0.01 Other | | 1.851 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74870 ave 74870 max 74870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74870 Ave neighs/atom = 645.431 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 : 508395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508395 -200.62266 -200.62266 -1.4688641 -14.70653 16.721223 -6.4212854 -200.62266 0 508400 -200.62268 -200.62268 -7.8531082 -10.995793 -10.754293 -1.8092389 -200.62268 0 508500 -200.62269 -200.62269 0.21522058 0.49078575 0.23228556 -0.077409571 -200.62269 0 508600 -200.62269 -200.62269 -0.0054828543 0.08126127 -0.040258099 -0.057451734 -200.62269 0 508700 -200.62269 -200.62269 0.030223835 -0.0098745592 0.025307807 0.075238258 -200.62269 0 508800 -200.62269 -200.62269 0.0016599421 0.0010146244 0.0025844322 0.0013807696 -200.62269 0 508900 -200.62269 -200.62269 -1.1678802e-05 0.0020093184 -0.0016070969 -0.00043725797 -200.62269 0 509000 -200.62269 -200.62269 -9.499192e-06 -1.3572624e-06 -5.5673866e-07 -2.6583575e-05 -200.62269 0 509100 -200.62269 -200.62269 -1.11423e-08 -1.580972e-07 -2.1507771e-07 3.39748e-07 -200.62269 0 509200 -200.62269 -200.62269 7.5382001e-09 8.5818857e-09 6.0333443e-09 7.9993702e-09 -200.62269 0 509286 -200.62269 -200.62269 4.000084e-09 -3.4706873e-09 6.44898e-09 9.0219594e-09 -200.62269 0 Loop time of 37.9256 on 1 procs for 891 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 = -200.622664294 -200.622687086 -200.622687086 Force two-norm initial, final = 0.0942187 5.05711e-11 Force max component initial, final = 0.0677183 3.65379e-11 Final line search alpha, max atom move = 1 3.65379e-11 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.546 | 35.546 | 35.546 | 0.0 | 93.73 Neigh | 0.13129 | 0.13129 | 0.13129 | 0.0 | 0.35 Comm | 0.68981 | 0.68981 | 0.68981 | 0.0 | 1.82 Output | 0.00049877 | 0.00049877 | 0.00049877 | 0.0 | 0.00 Modify | 0.002883 | 0.002883 | 0.002883 | 0.0 | 0.01 Other | | 1.555 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74874 ave 74874 max 74874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74874 Ave neighs/atom = 645.466 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 : 509286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509286 -200.61076 -200.61076 3.8347256 -30.694109 20.451518 21.746768 -200.61076 0 509300 -200.61085 -200.61085 2.3447432 1.4465021 3.429263 2.1584646 -200.61085 0 509400 -200.61086 -200.61086 0.37021209 0.86540974 -0.40859962 0.65382615 -200.61086 0 509500 -200.61086 -200.61086 -0.16925169 -1.6732983 -0.54427854 1.7098218 -200.61086 0 509600 -200.61086 -200.61086 -0.058967678 0.1919317 -0.1571965 -0.21163823 -200.61086 0 509700 -200.61087 -200.61087 0.016567067 -0.010602178 0.014515964 0.045787415 -200.61087 0 509800 -200.61087 -200.61087 0.018883856 0.059816063 0.0063130376 -0.0094775344 -200.61087 0 509900 -200.61087 -200.61087 -0.0070171176 -0.011193517 -0.0060321412 -0.0038256946 -200.61087 0 509977 -200.61087 -200.61087 -0.00039980934 6.3167038e-05 -0.00051421611 -0.00074837893 -200.61087 0 Loop time of 29.9657 on 1 procs for 691 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 = -200.610763741 -200.610865419 -200.610865419 Force two-norm initial, final = 0.174379 4.03688e-06 Force max component initial, final = 0.124305 3.03061e-06 Final line search alpha, max atom move = 1 3.03061e-06 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.491 | 27.491 | 27.491 | 0.0 | 91.74 Neigh | 0.55627 | 0.55627 | 0.55627 | 0.0 | 1.86 Comm | 0.63753 | 0.63753 | 0.63753 | 0.0 | 2.13 Output | 0.00040507 | 0.00040507 | 0.00040507 | 0.0 | 0.00 Modify | 0.022132 | 0.022132 | 0.022132 | 0.0 | 0.07 Other | | 1.259 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74870 ave 74870 max 74870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74870 Ave neighs/atom = 645.431 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 : 509977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509977 -200.5854 -200.5854 8.2846306 -44.765518 23.430595 46.188815 -200.5854 0 510000 -200.58573 -200.58573 1.572214 1.9401093 1.5792497 1.1972828 -200.58573 0 510100 -200.58577 -200.58577 0.069335233 0.23636782 -0.12020955 0.091847431 -200.58577 0 510200 -200.58577 -200.58577 -0.13216463 -0.21219923 0.072846529 -0.2571412 -200.58577 0 510300 -200.58577 -200.58577 0.091776834 0.15951505 -0.0068053447 0.1226208 -200.58577 0 510400 -200.58577 -200.58577 0.010226804 -0.035867414 0.031489303 0.035058524 -200.58577 0 510500 -200.58577 -200.58577 -0.0020142947 -0.0039097148 -0.00050040545 -0.0016327639 -200.58577 0 510600 -200.58577 -200.58577 0.0030237675 0.0024774018 0.0034830248 0.003110876 -200.58577 0 510700 -200.58577 -200.58577 -4.7874749e-05 -0.0007376283 0.00054790628 4.6097776e-05 -200.58577 0 510800 -200.58577 -200.58577 -1.405977e-08 -4.1645713e-07 4.8335365e-08 3.2594245e-07 -200.58577 0 510900 -200.58577 -200.58577 -1.5440196e-08 2.9379312e-08 -2.9443586e-09 -7.2755541e-08 -200.58577 0 511000 -200.58577 -200.58577 5.8499918e-10 1.0099229e-09 2.8077782e-10 4.6429687e-10 -200.58577 0 511065 -200.58577 -200.58577 -2.7645103e-10 1.7364241e-10 -1.3201644e-09 3.1716893e-10 -200.58577 0 Loop time of 46.7574 on 1 procs for 1088 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 = -200.585397431 -200.585768413 -200.585768413 Force two-norm initial, final = 0.27975 5.75157e-12 Force max component initial, final = 0.187061 5.34605e-12 Final line search alpha, max atom move = 1 5.34605e-12 Iterations, force evaluations = 1088 2176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.602 | 43.602 | 43.602 | 0.0 | 93.25 Neigh | 0.46672 | 0.46672 | 0.46672 | 0.0 | 1.00 Comm | 0.73045 | 0.73045 | 0.73045 | 0.0 | 1.56 Output | 0.0006001 | 0.0006001 | 0.0006001 | 0.0 | 0.00 Modify | 0.023068 | 0.023068 | 0.023068 | 0.0 | 0.05 Other | | 1.935 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74758 ave 74758 max 74758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74758 Ave neighs/atom = 644.466 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 : 511065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511065 -200.55002 -200.55002 11.76967 -54.412651 24.873991 64.847671 -200.55002 0 511100 -200.55067 -200.55067 -0.72175518 3.8912751 -8.8590602 2.8025196 -200.55067 0 511200 -200.55071 -200.55071 0.089169404 -0.61964182 0.33565768 0.55149235 -200.55071 0 511300 -200.55071 -200.55071 0.049067524 0.14823908 0.2787168 -0.2797533 -200.55071 0 511400 -200.55071 -200.55071 0.057291438 -0.069676762 0.15291306 0.08863801 -200.55071 0 511500 -200.55071 -200.55071 -0.022667782 -0.011888818 0.041551545 -0.097666074 -200.55071 0 511600 -200.55071 -200.55071 -0.060573748 -0.099644393 -0.022021625 -0.060055226 -200.55071 0 511700 -200.55071 -200.55071 0.022630993 0.032306356 0.0070666353 0.028519987 -200.55071 0 511800 -200.55071 -200.55071 0.0055575253 0.02605637 0.010212882 -0.019596676 -200.55071 0 511900 -200.55071 -200.55071 0.0018625133 0.0023476753 0.0022169477 0.0010229168 -200.55071 0 512000 -200.55071 -200.55071 1.7156885e-05 2.132177e-05 4.0726742e-05 -1.0577858e-05 -200.55071 0 512100 -200.55071 -200.55071 7.0886584e-07 3.3333277e-06 9.7755446e-07 -2.1842847e-06 -200.55071 0 512200 -200.55071 -200.55071 1.4155087e-09 -3.9452262e-09 -6.1949957e-09 1.4386748e-08 -200.55071 0 512300 -200.55071 -200.55071 1.2995074e-09 1.1945862e-09 2.2543834e-09 4.4955276e-10 -200.55071 0 512375 -200.55071 -200.55071 1.6176e-09 1.2252535e-10 -2.251824e-10 4.9554571e-09 -200.55071 0 Loop time of 54.5115 on 1 procs for 1310 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 = -200.550024426 -200.550713645 -200.550713645 Force two-norm initial, final = 0.361122 2.01727e-11 Force max component initial, final = 0.262648 2.00678e-11 Final line search alpha, max atom move = 1 2.00678e-11 Iterations, force evaluations = 1310 2620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.321 | 50.321 | 50.321 | 0.0 | 92.31 Neigh | 0.95123 | 0.95123 | 0.95123 | 0.0 | 1.75 Comm | 0.93441 | 0.93441 | 0.93441 | 0.0 | 1.71 Output | 0.0008688 | 0.0008688 | 0.0008688 | 0.0 | 0.00 Modify | 0.023355 | 0.023355 | 0.023355 | 0.0 | 0.04 Other | | 2.281 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74746 ave 74746 max 74746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74746 Ave neighs/atom = 644.362 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 : 512375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512375 -200.52093 -200.52093 9.9068495 -1.7570376 -22.586289 54.063875 -200.52093 0 512400 -200.52131 -200.52131 4.4592068 5.7043598 6.754228 0.91903257 -200.52131 0 512500 -200.52137 -200.52137 1.0298655 -1.3242489 2.0058566 2.4079887 -200.52137 0 512600 -200.52137 -200.52137 -0.29248578 -0.097374227 -0.55300789 -0.22707521 -200.52137 0 512700 -200.52137 -200.52137 -0.00016977998 0.0092094051 -0.013870798 0.0041520525 -200.52137 0 512800 -200.52137 -200.52137 0.02259735 0.039456437 -0.024080155 0.052415768 -200.52137 0 512900 -200.52137 -200.52137 0.0039237113 0.0035943084 0.0023181574 0.005858668 -200.52137 0 513000 -200.52137 -200.52137 0.00042237783 0.00020786041 0.00062134875 0.00043792434 -200.52137 0 513100 -200.52137 -200.52137 1.4442429e-05 -0.00029537858 -0.00026476703 0.00060347289 -200.52137 0 513200 -200.52137 -200.52137 1.2445016e-09 -2.9480972e-08 -4.2372783e-08 7.5587259e-08 -200.52137 0 513300 -200.52137 -200.52137 -4.5070676e-09 -1.7130894e-08 4.2901197e-09 -6.804287e-10 -200.52137 0 513400 -200.52137 -200.52137 6.1686927e-10 4.0790677e-10 1.6841671e-11 1.4258594e-09 -200.52137 0 513415 -200.52137 -200.52137 1.0020598e-10 1.0845204e-10 -5.7873631e-11 2.5003953e-10 -200.52137 0 Loop time of 42.4677 on 1 procs for 1040 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.520927093 -200.521371893 -200.521371893 Force two-norm initial, final = 0.241318 1.7607e-12 Force max component initial, final = 0.218994 1.01271e-12 Final line search alpha, max atom move = 1 1.01271e-12 Iterations, force evaluations = 1040 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.127 | 39.127 | 39.127 | 0.0 | 92.13 Neigh | 0.69214 | 0.69214 | 0.69214 | 0.0 | 1.63 Comm | 0.72909 | 0.72909 | 0.72909 | 0.0 | 1.72 Output | 0.00061274 | 0.00061274 | 0.00061274 | 0.0 | 0.00 Modify | 0.043213 | 0.043213 | 0.043213 | 0.0 | 0.10 Other | | 1.875 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74722 ave 74722 max 74722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74722 Ave neighs/atom = 644.155 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 513415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513415 -200.47462 -200.47462 15.523576 -58.945766 19.772933 85.743562 -200.47462 0 513500 -200.47573 -200.47573 -1.195307 -7.423366 -0.7262156 4.5636607 -200.47573 0 513600 -200.47575 -200.47575 -0.45147567 -0.59098633 -0.26166293 -0.50177775 -200.47575 0 513700 -200.47575 -200.47575 0.018620425 -0.050129731 0.025655068 0.080335938 -200.47575 0 513800 -200.47575 -200.47575 -0.030621294 -0.058989922 -0.033287764 0.00041380411 -200.47575 0 513900 -200.47575 -200.47575 -0.056071702 -0.064627011 -0.029179642 -0.074408453 -200.47575 0 514000 -200.47575 -200.47575 -0.0016152914 -0.0065659431 0.0016102817 0.00010978723 -200.47575 0 514100 -200.47575 -200.47575 0.0097640411 0.00064267693 0.010631407 0.01801804 -200.47575 0 514200 -200.47575 -200.47575 0.0019965387 0.0018077424 0.0015755232 0.0026063505 -200.47575 0 514259 -200.47575 -200.47575 7.7502186e-05 -0.00072348786 -0.00035982486 0.0013158193 -200.47575 0 Loop time of 35.0041 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 = -200.474621671 -200.475747827 -200.475747827 Force two-norm initial, final = 0.434428 7.60307e-06 Force max component initial, final = 0.34735 5.3295e-06 Final line search alpha, max atom move = 1 5.3295e-06 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.932 | 31.932 | 31.932 | 0.0 | 91.22 Neigh | 1.0706 | 1.0706 | 1.0706 | 0.0 | 3.06 Comm | 0.52381 | 0.52381 | 0.52381 | 0.0 | 1.50 Output | 0.020903 | 0.020903 | 0.020903 | 0.0 | 0.06 Modify | 0.0019767 | 0.0019767 | 0.0019767 | 0.0 | 0.01 Other | | 1.455 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74706 ave 74706 max 74706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74706 Ave neighs/atom = 644.017 Neighbor list builds = 89 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 : 514259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514259 -200.42772 -200.42772 15.927732 -59.929756 19.074908 88.638046 -200.42772 0 514300 -200.42883 -200.42883 -3.9215655 -1.5433783 -7.7287351 -2.4925831 -200.42883 0 514400 -200.42889 -200.42889 0.37766413 -0.0026178583 0.7420937 0.39351654 -200.42889 0 514500 -200.42889 -200.42889 -0.011367639 -0.043980449 0.098691651 -0.088814119 -200.42889 0 514600 -200.4289 -200.4289 -0.0002756286 0.0062898231 0.11653495 -0.12365166 -200.4289 0 514700 -200.4289 -200.4289 -0.023110694 -0.0089737406 -0.030041581 -0.030316759 -200.4289 0 514800 -200.4289 -200.4289 -0.00090946143 0.00083009887 0.0009021806 -0.0044606638 -200.4289 0 514900 -200.4289 -200.4289 0.0028267611 0.0048894187 0.0033684561 0.00022240834 -200.4289 0 515000 -200.4289 -200.4289 -0.0078255332 -0.0039195498 -0.0047126716 -0.014844378 -200.4289 0 515060 -200.4289 -200.4289 0.0082814908 0.0042719522 0.016225213 0.004347307 -200.4289 0 Loop time of 33.0757 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 = -200.427720833 -200.428895138 -200.428895138 Force two-norm initial, final = 0.44589 7.07176e-05 Force max component initial, final = 0.359127 6.57379e-05 Final line search alpha, max atom move = 1 6.57379e-05 Iterations, force evaluations = 801 1601 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.509 | 30.509 | 30.509 | 0.0 | 92.24 Neigh | 0.85028 | 0.85028 | 0.85028 | 0.0 | 2.57 Comm | 0.57802 | 0.57802 | 0.57802 | 0.0 | 1.75 Output | 0.00044036 | 0.00044036 | 0.00044036 | 0.0 | 0.00 Modify | 0.0019176 | 0.0019176 | 0.0019176 | 0.0 | 0.01 Other | | 1.136 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74734 ave 74734 max 74734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74734 Ave neighs/atom = 644.259 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 : 515060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515060 -200.38311 -200.38311 15.441321 -56.857418 17.4703 85.711079 -200.38311 0 515100 -200.3841 -200.3841 -0.31718758 0.3084297 -2.23199 0.97199761 -200.3841 0 515200 -200.38418 -200.38418 0.09559422 -0.12457927 -0.071020654 0.48238258 -200.38418 0 515300 -200.38418 -200.38418 0.31782427 0.13633238 0.2162991 0.60084134 -200.38418 0 515400 -200.38418 -200.38418 0.054265926 0.07947599 0.10565829 -0.022336497 -200.38418 0 515500 -200.38418 -200.38418 -0.022878218 -0.01512213 -0.030893758 -0.022618767 -200.38418 0 515600 -200.38418 -200.38418 -0.0029368939 -0.037648456 -0.016989421 0.045827195 -200.38418 0 515700 -200.38418 -200.38418 0.0099045653 0.034060549 0.014718916 -0.019065769 -200.38418 0 515800 -200.38418 -200.38418 0.0011628892 -0.0061810948 0.003122621 0.0065471414 -200.38418 0 515900 -200.38418 -200.38418 -0.004454169 -0.0035372482 -0.0045449 -0.0052803586 -200.38418 0 516000 -200.38418 -200.38418 0.0023686757 0.0022754775 -0.001367631 0.0061981806 -200.38418 0 516100 -200.38418 -200.38418 0.0018950545 -0.0039530408 0.0020410912 0.007597113 -200.38418 0 516200 -200.38418 -200.38418 0.0022452078 0.00025412554 0.0020281491 0.0044533488 -200.38418 0 516300 -200.38418 -200.38418 0.00042025013 0.00058182795 0.0001514009 0.00052752153 -200.38418 0 516400 -200.38418 -200.38418 0.00070015046 0.00099879099 0.00074459781 0.0003570626 -200.38418 0 516500 -200.38418 -200.38418 7.2826616e-09 1.6247645e-08 -1.6592825e-08 2.2193164e-08 -200.38418 0 516512 -200.38418 -200.38418 -1.8058927e-07 -1.9295838e-07 -1.7478015e-07 -1.7402927e-07 -200.38418 0 Loop time of 59.2788 on 1 procs for 1452 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.383114407 -200.38417982 -200.38417982 Force two-norm initial, final = 0.428035 1.87267e-09 Force max component initial, final = 0.347321 7.82262e-10 Final line search alpha, max atom move = 0.5 3.91131e-10 Iterations, force evaluations = 1452 2904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.829 | 54.829 | 54.829 | 0.0 | 92.49 Neigh | 1.0478 | 1.0478 | 1.0478 | 0.0 | 1.77 Comm | 0.93561 | 0.93561 | 0.93561 | 0.0 | 1.58 Output | 0.00082612 | 0.00082612 | 0.00082612 | 0.0 | 0.00 Modify | 0.0033541 | 0.0033541 | 0.0033541 | 0.0 | 0.01 Other | | 2.462 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74706 ave 74706 max 74706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74706 Ave neighs/atom = 644.017 Neighbor list builds = 85 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 : 516512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516512 -200.34355 -200.34355 13.582931 -50.426737 15.247376 75.928154 -200.34355 0 516600 -200.34434 -200.34434 -1.6878745 -0.083148934 -3.8259729 -1.1545016 -200.34434 0 516700 -200.34437 -200.34437 0.29161066 -0.40773925 -0.20337175 1.485943 -200.34437 0 516800 -200.34438 -200.34438 1.0033551 1.8306197 0.49510466 0.68434077 -200.34438 0 516900 -200.34438 -200.34438 -0.35671936 -0.35330109 -0.12683479 -0.5900222 -200.34438 0 517000 -200.34438 -200.34438 0.046477729 0.068741301 0.070494075 0.00019781015 -200.34438 0 517100 -200.34438 -200.34438 0.054913026 0.051477747 0.093539587 0.019721744 -200.34438 0 517200 -200.34438 -200.34438 0.059468589 0.062737469 0.071324626 0.044343672 -200.34438 0 517300 -200.34438 -200.34438 0.010937092 0.0098977972 0.0058035326 0.017109946 -200.34438 0 517400 -200.34438 -200.34438 1.4040475e-05 -0.0049229458 -0.0088468692 0.013811936 -200.34438 0 517500 -200.34438 -200.34438 8.168373e-06 -0.0038737145 -0.0027086358 0.0066068555 -200.34438 0 517600 -200.34438 -200.34438 -0.0041112389 -0.0026839214 -0.0048665646 -0.0047832308 -200.34438 0 517672 -200.34438 -200.34438 0.0026453295 0.0059028222 0.0010229545 0.0010102119 -200.34438 0 Loop time of 48.4665 on 1 procs for 1160 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.343549584 -200.344384979 -200.344384979 Force two-norm initial, final = 0.379257 2.79846e-05 Force max component initial, final = 0.307725 2.39325e-05 Final line search alpha, max atom move = 1 2.39325e-05 Iterations, force evaluations = 1160 2320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.304 | 44.304 | 44.304 | 0.0 | 91.41 Neigh | 1.7772 | 1.7772 | 1.7772 | 0.0 | 3.67 Comm | 0.67654 | 0.67654 | 0.67654 | 0.0 | 1.40 Output | 0.00060248 | 0.00060248 | 0.00060248 | 0.0 | 0.00 Modify | 0.023159 | 0.023159 | 0.023159 | 0.0 | 0.05 Other | | 1.685 | | | 3.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74666 ave 74666 max 74666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74666 Ave neighs/atom = 643.672 Neighbor list builds = 148 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 517672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517672 -200.31112 -200.31112 11.183803 -41.494329 12.107787 62.937953 -200.31112 0 517700 -200.31161 -200.31161 -3.6996986 -3.4640079 -3.3651041 -4.2699839 -200.31161 0 517800 -200.31165 -200.31165 -0.24121665 0.15816735 1.382174 -2.2639913 -200.31165 0 517900 -200.31168 -200.31168 -0.20907113 -0.23951545 -0.098050099 -0.28964785 -200.31168 0 518000 -200.31168 -200.31168 -0.096097064 0.10122344 -0.071867773 -0.31764686 -200.31168 0 518100 -200.31168 -200.31168 -0.092654957 -0.23200138 -0.05358173 0.0076182414 -200.31168 0 518200 -200.31168 -200.31168 -0.030697925 -0.021628784 -0.14768378 0.077218789 -200.31168 0 518300 -200.31168 -200.31168 -0.003222836 0.00043171805 -0.019081145 0.0089809193 -200.31168 0 518400 -200.31168 -200.31168 0.0063004481 0.00019025363 0.0050149224 0.013696168 -200.31168 0 518500 -200.31168 -200.31168 -0.0025122163 -0.014926952 0.00032297067 0.0070673325 -200.31168 0 518600 -200.31168 -200.31168 0.0024587123 0.0050165859 0.011548828 -0.0091892774 -200.31168 0 518672 -200.31168 -200.31168 0.0014560157 0.00066169955 0.0016164557 0.0020898917 -200.31168 0 Loop time of 42.443 on 1 procs for 1000 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.311118949 -200.311682841 -200.311682841 Force two-norm initial, final = 0.313339 1.13645e-05 Force max component initial, final = 0.255111 8.47016e-06 Final line search alpha, max atom move = 1 8.47016e-06 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.872 | 37.872 | 37.872 | 0.0 | 89.23 Neigh | 1.9769 | 1.9769 | 1.9769 | 0.0 | 4.66 Comm | 0.764 | 0.764 | 0.764 | 0.0 | 1.80 Output | 0.00053024 | 0.00053024 | 0.00053024 | 0.0 | 0.00 Modify | 0.0023527 | 0.0023527 | 0.0023527 | 0.0 | 0.01 Other | | 1.827 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74574 ave 74574 max 74574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74574 Ave neighs/atom = 642.879 Neighbor list builds = 170 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 : 518672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518672 -200.28732 -200.28732 8.5331948 -29.938207 8.8003317 46.737459 -200.28732 0 518700 -200.28759 -200.28759 0.55465234 0.79897959 1.5805662 -0.71558879 -200.28759 0 518800 -200.28762 -200.28762 -0.25919523 0.30516676 -1.19956 0.11680749 -200.28762 0 518900 -200.28763 -200.28763 0.10157496 0.16895517 -0.11923684 0.25500654 -200.28763 0 519000 -200.28763 -200.28763 0.1480755 0.089759462 0.1834895 0.17097755 -200.28763 0 519100 -200.28763 -200.28763 0.0030893534 0.03170887 -0.1231818 0.10074099 -200.28763 0 519200 -200.28763 -200.28763 0.013618542 -0.0098565312 0.0066448427 0.044067315 -200.28763 0 519300 -200.28763 -200.28763 0.00549399 -0.0029796003 0.0062016589 0.013259911 -200.28763 0 519400 -200.28763 -200.28763 6.2792818e-05 -5.8970764e-05 0.00026362744 -1.6278223e-05 -200.28763 0 519500 -200.28763 -200.28763 1.3182102e-06 4.0714917e-06 -8.3173506e-07 7.1487396e-07 -200.28763 0 519508 -200.28763 -200.28763 1.1786363e-07 9.2184869e-07 -4.7136339e-07 -9.6894417e-08 -200.28763 0 Loop time of 34.3151 on 1 procs for 836 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.287320477 -200.287626485 -200.287626485 Force two-norm initial, final = 0.230654 4.75124e-09 Force max component initial, final = 0.189463 3.73782e-09 Final line search alpha, max atom move = 1 3.73782e-09 Iterations, force evaluations = 836 1671 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.718 | 31.718 | 31.718 | 0.0 | 92.43 Neigh | 0.46507 | 0.46507 | 0.46507 | 0.0 | 1.36 Comm | 0.6073 | 0.6073 | 0.6073 | 0.0 | 1.77 Output | 0.00050664 | 0.00050664 | 0.00050664 | 0.0 | 0.00 Modify | 0.01832 | 0.01832 | 0.01832 | 0.0 | 0.05 Other | | 1.506 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9574 ave 9574 max 9574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74730 ave 74730 max 74730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74730 Ave neighs/atom = 644.224 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 519508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519508 -200.27316 -200.27316 4.9449903 -17.972893 5.1725714 27.635293 -200.27316 0 519600 -200.27326 -200.27326 0.36128512 -0.16938463 0.78504444 0.46819554 -200.27326 0 519700 -200.27327 -200.27327 0.078274843 0.11155002 0.093600748 0.029673758 -200.27327 0 519800 -200.27327 -200.27327 -0.24043665 -0.32119077 -0.22283559 -0.17728358 -200.27327 0 519890 -200.27327 -200.27327 -0.0013474491 -0.0047236471 0.00012071646 0.00056058341 -200.27327 0 Loop time of 15.6473 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 = -200.273157607 -200.273268474 -200.273268474 Force two-norm initial, final = 0.137018 2.59595e-05 Force max component initial, final = 0.112037 1.91529e-05 Final line search alpha, max atom move = 1 1.91529e-05 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.538 | 14.538 | 14.538 | 0.0 | 92.91 Neigh | 0.24327 | 0.24327 | 0.24327 | 0.0 | 1.55 Comm | 0.26487 | 0.26487 | 0.26487 | 0.0 | 1.69 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.00 Modify | 0.00089049 | 0.00089049 | 0.00089049 | 0.0 | 0.01 Other | | 0.5999 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9574 ave 9574 max 9574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74662 ave 74662 max 74662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74662 Ave neighs/atom = 643.638 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 519890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519890 -200.26919 -200.26919 0.98193874 -5.5408153 1.296397 7.1902346 -200.26919 0 519900 -200.2692 -200.2692 -0.2580554 -0.28422316 -0.2517148 -0.23822824 -200.2692 0 520000 -200.2692 -200.2692 0.35478317 0.2388323 0.31203701 0.51348019 -200.2692 0 520100 -200.2692 -200.2692 -0.072256549 -0.10013617 -0.11699099 0.00035751491 -200.2692 0 520200 -200.2692 -200.2692 -0.073017212 -0.081117715 -0.055759221 -0.0821747 -200.2692 0 520300 -200.2692 -200.2692 0.0098878402 0.0092221456 0.010103016 0.010338359 -200.2692 0 520400 -200.2692 -200.2692 0.0034624933 0.0038037332 0.0054629517 0.001120795 -200.2692 0 520435 -200.2692 -200.2692 -0.00054832568 -0.0021068536 0.00088324442 -0.00042136785 -200.2692 0 Loop time of 22.0533 on 1 procs for 545 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.269188519 -200.269200849 -200.269200849 Force two-norm initial, final = 0.0379053 1.60302e-05 Force max component initial, final = 0.0291517 8.54222e-06 Final line search alpha, max atom move = 1 8.54222e-06 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.615 | 20.615 | 20.615 | 0.0 | 93.48 Neigh | 0.15834 | 0.15834 | 0.15834 | 0.0 | 0.72 Comm | 0.31743 | 0.31743 | 0.31743 | 0.0 | 1.44 Output | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.00 Modify | 0.0013003 | 0.0013003 | 0.0013003 | 0.0 | 0.01 Other | | 0.9606 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9574 ave 9574 max 9574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74730 ave 74730 max 74730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74730 Ave neighs/atom = 644.224 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 : 520435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520435 -200.27555 -200.27555 -2.2491903 7.8868262 -2.4519845 -12.182413 -200.27555 0 520500 -200.27557 -200.27557 -0.018567117 0.17574435 0.090448364 -0.32189407 -200.27557 0 520600 -200.27557 -200.27557 -0.034501283 -0.26727689 -0.010465342 0.17423838 -200.27557 0 520700 -200.27557 -200.27557 -0.062465645 -0.090173109 -0.032794147 -0.064429678 -200.27557 0 520800 -200.27557 -200.27557 0.0072079017 -0.0015030042 0.024012268 -0.00088555908 -200.27557 0 520900 -200.27557 -200.27557 -0.02868557 -0.018920983 -0.045031359 -0.022104368 -200.27557 0 521000 -200.27557 -200.27557 -0.022613766 -0.025369321 -0.029663522 -0.012808454 -200.27557 0 521100 -200.27557 -200.27557 -0.00096408616 -9.6735836e-05 -0.0011162785 -0.0016792442 -200.27557 0 521200 -200.27557 -200.27557 4.9140346e-06 4.7446791e-05 -3.7647432e-05 4.9427442e-06 -200.27557 0 521205 -200.27557 -200.27557 7.2399785e-09 -1.5205328e-06 -1.4342064e-06 2.9764591e-06 -200.27557 0 Loop time of 31.2607 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 = linesearch alpha is zero Energy initial, next-to-last, final = -200.275548246 -200.275573281 -200.275573281 Force two-norm initial, final = 0.0605512 4.7142e-08 Force max component initial, final = 0.0493923 1.20679e-08 Final line search alpha, max atom move = 0.5 6.03397e-09 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.269 | 29.269 | 29.269 | 0.0 | 93.63 Neigh | 0.16594 | 0.16594 | 0.16594 | 0.0 | 0.53 Comm | 0.55834 | 0.55834 | 0.55834 | 0.0 | 1.79 Output | 0.00045443 | 0.00045443 | 0.00045443 | 0.0 | 0.00 Modify | 0.0018084 | 0.0018084 | 0.0018084 | 0.0 | 0.01 Other | | 1.265 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74690 ave 74690 max 74690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74690 Ave neighs/atom = 643.879 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 521205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521205 -200.29199 -200.29199 -5.8043244 20.206992 -5.8670653 -31.752899 -200.29199 0 521300 -200.29213 -200.29213 0.13756578 0.45791049 0.21795396 -0.26316711 -200.29213 0 521400 -200.29214 -200.29214 -0.14204532 -0.60347341 -0.033979637 0.21131708 -200.29214 0 521500 -200.29214 -200.29214 0.029114889 0.080716015 0.072270179 -0.065641526 -200.29214 0 521600 -200.29214 -200.29214 0.072911426 0.060460486 0.084876743 0.073397049 -200.29214 0 521700 -200.29214 -200.29214 -0.048599768 -0.042704037 -0.053928266 -0.049167002 -200.29214 0 521800 -200.29214 -200.29214 -0.033221618 -0.033295103 -0.019473148 -0.046896602 -200.29214 0 521900 -200.29214 -200.29214 -0.02192545 -0.028441303 -0.050528091 0.013193043 -200.29214 0 522000 -200.29214 -200.29214 0.0080294925 0.0077486863 0.013595034 0.002744757 -200.29214 0 522100 -200.29214 -200.29214 -0.0022714746 -0.0027568956 -0.00062641033 -0.003431118 -200.29214 0 522200 -200.29214 -200.29214 -0.00078790996 -0.00014053988 -0.0013998554 -0.00082333461 -200.29214 0 522300 -200.29214 -200.29214 5.0062518e-07 -3.3169535e-05 5.8557316e-05 -2.3885906e-05 -200.29214 0 522400 -200.29214 -200.29214 2.779401e-09 -6.5015452e-10 3.091209e-09 5.8971486e-09 -200.29214 0 522500 -200.29214 -200.29214 5.1113922e-10 5.1958102e-10 2.484668e-10 7.6536985e-10 -200.29214 0 522555 -200.29214 -200.29214 -1.509967e-09 -9.6298953e-10 -3.0368436e-09 -5.3006787e-10 -200.29214 0 Loop time of 55.0798 on 1 procs for 1350 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.291991152 -200.292135685 -200.292135685 Force two-norm initial, final = 0.156374 1.38748e-11 Force max component initial, final = 0.128736 1.23121e-11 Final line search alpha, max atom move = 1 1.23121e-11 Iterations, force evaluations = 1350 2700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.474 | 51.474 | 51.474 | 0.0 | 93.45 Neigh | 0.38077 | 0.38077 | 0.38077 | 0.0 | 0.69 Comm | 0.76271 | 0.76271 | 0.76271 | 0.0 | 1.38 Output | 0.00071073 | 0.00071073 | 0.00071073 | 0.0 | 0.00 Modify | 0.044057 | 0.044057 | 0.044057 | 0.0 | 0.08 Other | | 2.418 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74694 ave 74694 max 74694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74694 Ave neighs/atom = 643.914 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 522555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522555 -200.31786 -200.31786 -9.178513 31.726081 -9.4876956 -49.773925 -200.31786 0 522600 -200.3182 -200.3182 0.14630016 0.17467901 0.15139246 0.11282903 -200.3182 0 522700 -200.31821 -200.31821 0.14355264 -0.2630994 0.35130604 0.3424513 -200.31821 0 522800 -200.31821 -200.31821 0.026476056 0.089575206 -0.046355608 0.036208569 -200.31821 0 522900 -200.31821 -200.31821 0.15266845 0.23162731 0.24479408 -0.018416045 -200.31821 0 523000 -200.31821 -200.31821 0.025566817 0.037102984 0.02326737 0.016330097 -200.31821 0 523034 -200.31821 -200.31821 -0.00096389829 -0.0049843785 4.9963226e-06 0.0020876873 -200.31821 0 Loop time of 20.1444 on 1 procs for 479 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.317860011 -200.318212591 -200.318212591 Force two-norm initial, final = 0.245333 3.31048e-05 Force max component initial, final = 0.201786 2.02019e-05 Final line search alpha, max atom move = 1 2.02019e-05 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.399 | 18.399 | 18.399 | 0.0 | 91.33 Neigh | 0.7226 | 0.7226 | 0.7226 | 0.0 | 3.59 Comm | 0.31694 | 0.31694 | 0.31694 | 0.0 | 1.57 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.00 Modify | 0.041892 | 0.041892 | 0.041892 | 0.0 | 0.21 Other | | 0.6639 | | | 3.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74574 ave 74574 max 74574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74574 Ave neighs/atom = 642.879 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 : 523034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523034 -200.35204 -200.35204 -11.285085 42.323473 -12.106502 -64.072227 -200.35204 0 523100 -200.35262 -200.35262 0.072379223 0.088717306 -0.36291655 0.49133691 -200.35262 0 523200 -200.35264 -200.35264 0.58769783 -0.15118966 0.46606066 1.4482225 -200.35264 0 523300 -200.35264 -200.35264 0.18056509 0.39941593 0.44429878 -0.30201943 -200.35264 0 523400 -200.35264 -200.35264 0.011812875 0.00043066589 -0.0011419573 0.036149917 -200.35264 0 523500 -200.35264 -200.35264 -0.047372616 -0.026524147 -0.051155587 -0.064438113 -200.35264 0 523600 -200.35264 -200.35264 -0.02563844 -0.0036252734 -0.016062581 -0.057227467 -200.35264 0 523700 -200.35264 -200.35264 -0.0029272115 -0.0058360973 -0.0050903936 0.0021448565 -200.35264 0 523800 -200.35264 -200.35264 0.0001378048 9.0534508e-05 0.00014255379 0.0001803261 -200.35264 0 523900 -200.35264 -200.35264 6.115256e-08 -8.4360646e-05 4.4874529e-05 3.9669574e-05 -200.35264 0 524000 -200.35264 -200.35264 6.2667095e-06 -4.7170043e-05 0.00011958829 -5.3618115e-05 -200.35264 0 524042 -200.35264 -200.35264 -1.6049185e-05 -3.1807273e-05 -4.2863873e-05 2.652359e-05 -200.35264 0 Loop time of 41.592 on 1 procs for 1008 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.352037748 -200.352644108 -200.352644108 Force two-norm initial, final = 0.319027 2.44202e-07 Force max component initial, final = 0.259727 1.73755e-07 Final line search alpha, max atom move = 1 1.73755e-07 Iterations, force evaluations = 1008 2015 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.342 | 38.342 | 38.342 | 0.0 | 92.19 Neigh | 0.81565 | 0.81565 | 0.81565 | 0.0 | 1.96 Comm | 0.77131 | 0.77131 | 0.77131 | 0.0 | 1.85 Output | 0.00055528 | 0.00055528 | 0.00055528 | 0.0 | 0.00 Modify | 0.022798 | 0.022798 | 0.022798 | 0.0 | 0.05 Other | | 1.64 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74670 ave 74670 max 74670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74670 Ave neighs/atom = 643.707 Neighbor list builds = 66 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 524042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524042 -200.39289 -200.39289 -13.575751 50.211977 -14.701139 -76.238092 -200.39289 0 524100 -200.39372 -200.39372 -0.83453385 -0.14638252 -0.62988084 -1.7273382 -200.39372 0 524200 -200.39375 -200.39375 0.067161639 -0.17460602 0.14100307 0.23508788 -200.39375 0 524300 -200.39375 -200.39375 0.35967508 0.55694612 0.27817561 0.24390352 -200.39375 0 524400 -200.39375 -200.39375 0.021292787 0.077092898 0.00082967303 -0.014044211 -200.39375 0 524500 -200.39375 -200.39375 0.016576636 -0.096827124 0.091576123 0.05498091 -200.39375 0 524600 -200.39375 -200.39375 0.016870534 0.055783844 0.0088899854 -0.014062227 -200.39375 0 524700 -200.39375 -200.39375 0.077557012 0.18711581 0.065597403 -0.020042181 -200.39375 0 524800 -200.39375 -200.39375 0.017271806 0.016355201 0.022671857 0.012788359 -200.39375 0 524900 -200.39375 -200.39375 0.0086082355 0.0054661428 0.019607529 0.00075103453 -200.39375 0 525000 -200.39375 -200.39375 0.010965724 0.014482993 0.012903757 0.0055104232 -200.39375 0 525100 -200.39375 -200.39375 -0.015901601 -0.029916844 -0.014651385 -0.0031365727 -200.39375 0 525200 -200.39375 -200.39375 0.0041613832 0.0016759337 0.00090437425 0.0099038415 -200.39375 0 525300 -200.39375 -200.39375 0.0095887147 0.00043116758 0.0082761397 0.020058837 -200.39375 0 525400 -200.39375 -200.39375 -0.006595396 -0.005935619 -0.0079105349 -0.0059400342 -200.39375 0 525500 -200.39375 -200.39375 0.00066161216 0.00069077604 0.0010541914 0.00023986901 -200.39375 0 525600 -200.39375 -200.39375 0.00028404095 0.00046832033 0.00028018493 0.0001036176 -200.39375 0 525700 -200.39375 -200.39375 -5.9058398e-05 0.00011408865 5.4701295e-06 -0.00029673398 -200.39375 0 525800 -200.39375 -200.39375 -4.1348948e-08 -2.0907953e-07 -9.980018e-07 1.0830345e-06 -200.39375 0 525900 -200.39375 -200.39375 -2.4260941e-08 -3.6349301e-08 -2.6326778e-08 -1.0106742e-08 -200.39375 0 525903 -200.39375 -200.39375 -3.6651662e-09 -1.6954494e-08 4.0595441e-09 1.8994515e-09 -200.39375 0 Loop time of 76.1307 on 1 procs for 1861 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.392889417 -200.393754431 -200.393754431 Force two-norm initial, final = 0.379399 7.42076e-11 Force max component initial, final = 0.30901 6.86929e-11 Final line search alpha, max atom move = 1 6.86929e-11 Iterations, force evaluations = 1861 3722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.96 | 70.96 | 70.96 | 0.0 | 93.21 Neigh | 0.84049 | 0.84049 | 0.84049 | 0.0 | 1.10 Comm | 1.1054 | 1.1054 | 1.1054 | 0.0 | 1.45 Output | 0.021433 | 0.021433 | 0.021433 | 0.0 | 0.03 Modify | 0.0044367 | 0.0044367 | 0.0044367 | 0.0 | 0.01 Other | | 3.199 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74694 ave 74694 max 74694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74694 Ave neighs/atom = 643.914 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 : 525903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525903 -200.43817 -200.43817 -14.941461 55.401031 -17.026179 -83.199236 -200.43817 0 526000 -200.43921 -200.43921 -0.12104112 0.96475747 -1.1488068 -0.17907407 -200.43921 0 526100 -200.43923 -200.43923 -0.22853989 0.20525714 -0.30184061 -0.58903622 -200.43923 0 526200 -200.43923 -200.43923 0.22828559 0.088159316 0.24492039 0.35177705 -200.43923 0 526300 -200.43923 -200.43923 0.013947319 0.021947763 0.01433004 0.0055641537 -200.43923 0 526400 -200.43923 -200.43923 0.015264605 -0.014513051 0.017947909 0.042358959 -200.43923 0 526500 -200.43923 -200.43923 -0.00017736437 -0.00017931554 -0.00021366464 -0.00013911291 -200.43923 0 526600 -200.43923 -200.43923 5.9909584e-05 4.9363206e-05 0.00035279684 -0.0002224313 -200.43923 0 526650 -200.43923 -200.43923 -5.9226321e-07 7.984469e-07 -2.0424741e-06 -5.3276248e-07 -200.43923 0 Loop time of 31.6374 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 = linesearch alpha is zero Energy initial, next-to-last, final = -200.438167681 -200.439227458 -200.439227458 Force two-norm initial, final = 0.416039 3.9841e-08 Force max component initial, final = 0.337181 8.27748e-09 Final line search alpha, max atom move = 0.5 4.13874e-09 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.78 | 28.78 | 28.78 | 0.0 | 90.97 Neigh | 1.2136 | 1.2136 | 1.2136 | 0.0 | 3.84 Comm | 0.58145 | 0.58145 | 0.58145 | 0.0 | 1.84 Output | 0.00042582 | 0.00042582 | 0.00042582 | 0.0 | 0.00 Modify | 0.0017309 | 0.0017309 | 0.0017309 | 0.0 | 0.01 Other | | 1.06 | | | 3.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74738 ave 74738 max 74738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74738 Ave neighs/atom = 644.293 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 : 526650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526650 -200.485 -200.485 -15.009241 57.888171 -18.14296 -84.772935 -200.485 0 526700 -200.48605 -200.48605 -3.5410225 -3.836514 1.5585028 -8.3450563 -200.48605 0 526800 -200.48613 -200.48613 -0.18481447 -0.33597671 -0.8889708 0.67050409 -200.48613 0 526900 -200.48613 -200.48613 -0.20042345 -0.20968344 -0.10215485 -0.28943206 -200.48613 0 527000 -200.48614 -200.48614 0.0053735297 -0.13165717 0.035353117 0.11242464 -200.48614 0 527100 -200.48614 -200.48614 -0.15457278 -0.091234397 -0.15291548 -0.21956846 -200.48614 0 527200 -200.48614 -200.48614 0.079739984 0.031210335 0.09157811 0.11643151 -200.48614 0 527300 -200.48614 -200.48614 -0.021286991 -0.013717148 0.0044750063 -0.054618832 -200.48614 0 527400 -200.48614 -200.48614 -0.0085674757 -0.013337106 -0.0066406855 -0.0057246354 -200.48614 0 527500 -200.48614 -200.48614 -0.0083073362 -0.0130742 -0.010249149 -0.0015986601 -200.48614 0 527550 -200.48614 -200.48614 -0.0018110983 -0.0090728983 -0.0010573147 0.0046969181 -200.48614 0 Loop time of 37.2543 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 = -200.485001553 -200.486135272 -200.486135272 Force two-norm initial, final = 0.427656 4.17246e-05 Force max component initial, final = 0.343507 3.67465e-05 Final line search alpha, max atom move = 1 3.67465e-05 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.346 | 34.346 | 34.346 | 0.0 | 92.19 Neigh | 0.87541 | 0.87541 | 0.87541 | 0.0 | 2.35 Comm | 0.71146 | 0.71146 | 0.71146 | 0.0 | 1.91 Output | 0.00048399 | 0.00048399 | 0.00048399 | 0.0 | 0.00 Modify | 0.0021079 | 0.0021079 | 0.0021079 | 0.0 | 0.01 Other | | 1.319 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74714 ave 74714 max 74714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74714 Ave neighs/atom = 644.086 Neighbor list builds = 74 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 527550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527550 -200.52993 -200.52993 -14.613198 55.908997 -18.847907 -80.900685 -200.52993 0 527600 -200.53094 -200.53094 -0.40504352 0.77732501 0.10841568 -2.1008712 -200.53094 0 527700 -200.53097 -200.53097 -0.044408142 0.50068665 -0.76830366 0.13439258 -200.53097 0 527800 -200.53098 -200.53098 0.44039793 0.70585888 0.31933598 0.29599893 -200.53098 0 527900 -200.53098 -200.53098 -0.37485299 -0.45227208 0.18948917 -0.86177605 -200.53098 0 528000 -200.53099 -200.53099 0.0075743668 0.057650599 -0.020755543 -0.014171955 -200.53099 0 528100 -200.53099 -200.53099 0.00046838422 -0.00022211586 0.0020074195 -0.00038015094 -200.53099 0 528200 -200.53099 -200.53099 9.4841251e-05 -0.00018558849 0.00016099942 0.00030911282 -200.53099 0 528300 -200.53099 -200.53099 4.64783e-08 1.5945775e-07 -4.0133054e-08 2.0110209e-08 -200.53099 0 528325 -200.53099 -200.53099 -5.9068774e-10 -1.3476481e-08 1.277498e-10 1.1576668e-08 -200.53099 0 Loop time of 31.9963 on 1 procs for 775 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.529934443 -200.530986406 -200.530986406 Force two-norm initial, final = 0.410674 5.47952e-10 Force max component initial, final = 0.327769 1.42761e-10 Final line search alpha, max atom move = 0.5 7.13805e-11 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.593 | 29.593 | 29.593 | 0.0 | 92.49 Neigh | 0.77769 | 0.77769 | 0.77769 | 0.0 | 2.43 Comm | 0.38622 | 0.38622 | 0.38622 | 0.0 | 1.21 Output | 0.00045919 | 0.00045919 | 0.00045919 | 0.0 | 0.00 Modify | 0.022189 | 0.022189 | 0.022189 | 0.0 | 0.07 Other | | 1.216 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74774 ave 74774 max 74774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74774 Ave neighs/atom = 644.603 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 : 528325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528325 -200.56908 -200.56908 -12.566137 50.328319 -18.164719 -69.86201 -200.56908 0 528400 -200.56987 -200.56987 -0.0083691791 0.27430026 -0.79761402 0.49820622 -200.56987 0 528500 -200.56988 -200.56988 0.11634128 -0.45190991 0.77443431 0.026499434 -200.56988 0 528600 -200.56989 -200.56989 0.70644171 0.60605368 0.42504708 1.0882244 -200.56989 0 528700 -200.56989 -200.56989 -0.30571027 -0.32319958 -0.60528292 0.011351676 -200.56989 0 528800 -200.56989 -200.56989 0.17728429 0.17064006 0.27986913 0.08134368 -200.56989 0 528900 -200.56989 -200.56989 0.016541053 -0.21563505 -0.056821973 0.32208018 -200.56989 0 529000 -200.56989 -200.56989 0.1353253 0.20307535 0.12659118 0.076309361 -200.56989 0 529100 -200.56989 -200.56989 -0.010063096 0.0060760488 -0.014810663 -0.021454674 -200.56989 0 529200 -200.56989 -200.56989 -1.2320135e-05 0.00015369117 0.00089270407 -0.0010833556 -200.56989 0 529300 -200.56989 -200.56989 -9.263491e-07 4.0082827e-06 -2.9650472e-06 -3.8222828e-06 -200.56989 0 529400 -200.56989 -200.56989 4.3281591e-09 -1.4586134e-07 4.894596e-08 1.0989985e-07 -200.56989 0 529495 -200.56989 -200.56989 -5.02215e-08 -7.3375465e-08 -2.4823367e-08 -5.2465668e-08 -200.56989 0 Loop time of 47.5216 on 1 procs for 1170 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.56908268 -200.569889414 -200.569889414 Force two-norm initial, final = 0.360774 3.82147e-10 Force max component initial, final = 0.283006 2.97109e-10 Final line search alpha, max atom move = 1 2.97109e-10 Iterations, force evaluations = 1170 2340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.243 | 44.243 | 44.243 | 0.0 | 93.10 Neigh | 0.58146 | 0.58146 | 0.58146 | 0.0 | 1.22 Comm | 0.66308 | 0.66308 | 0.66308 | 0.0 | 1.40 Output | 0.00068736 | 0.00068736 | 0.00068736 | 0.0 | 0.00 Modify | 0.023198 | 0.023198 | 0.023198 | 0.0 | 0.05 Other | | 2.01 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74774 ave 74774 max 74774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74774 Ave neighs/atom = 644.603 Neighbor list builds = 54 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 529495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529495 -200.59848 -200.59848 -9.3925091 40.518731 -16.536892 -52.159366 -200.59848 0 529500 -200.59877 -200.59877 -19.580138 -6.5499241 -37.860815 -14.329673 -200.59877 0 529600 -200.59893 -200.59893 1.1556455 2.3437215 1.1821944 -0.05897931 -200.59893 0 529700 -200.59894 -200.59894 0.18870842 0.25478653 0.91666196 -0.60532323 -200.59894 0 529800 -200.59895 -200.59895 -0.055790159 0.2783427 -0.008187316 -0.43752586 -200.59895 0 529900 -200.59895 -200.59895 0.20773245 0.18789456 0.21656036 0.21874242 -200.59895 0 530000 -200.59895 -200.59895 0.17748016 0.096273351 0.17314324 0.26302388 -200.59895 0 530100 -200.59895 -200.59895 0.11444166 0.14343925 0.10069124 0.099194492 -200.59895 0 530200 -200.59895 -200.59895 -0.066246412 -0.060630614 -0.089377063 -0.04873156 -200.59895 0 530300 -200.59895 -200.59895 0.0012232319 0.0029239505 0.0015561383 -0.00081039319 -200.59895 0 530400 -200.59895 -200.59895 -0.00038578096 0.00027722885 -0.00014204582 -0.0012925259 -200.59895 0 530500 -200.59895 -200.59895 8.1762536e-06 -1.8897725e-06 4.386902e-05 -1.7450487e-05 -200.59895 0 530600 -200.59895 -200.59895 1.0554473e-08 1.0382887e-08 -1.5163836e-07 1.7291889e-07 -200.59895 0 530700 -200.59895 -200.59895 -1.2075291e-09 3.5760068e-08 1.085163e-07 -1.4789896e-07 -200.59895 0 530800 -200.59895 -200.59895 2.7938256e-08 -2.1329436e-09 -2.0403311e-08 1.0635102e-07 -200.59895 0 530900 -200.59895 -200.59895 1.7826563e-08 5.7896057e-08 3.5343221e-08 -3.9759589e-08 -200.59895 0 531000 -200.59895 -200.59895 -4.4449931e-09 -7.0515235e-09 -9.9019722e-10 -5.2932586e-09 -200.59895 0 531021 -200.59895 -200.59895 -5.5246479e-10 -1.468488e-10 -9.8683814e-11 -1.4118617e-09 -200.59895 0 Loop time of 63.7508 on 1 procs for 1526 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.598484101 -200.598948744 -200.598948744 Force two-norm initial, final = 0.278942 9.9556e-12 Force max component initial, final = 0.211268 5.71937e-12 Final line search alpha, max atom move = 1 5.71937e-12 Iterations, force evaluations = 1526 3051 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.78 | 57.78 | 57.78 | 0.0 | 90.63 Neigh | 2.1637 | 2.1637 | 2.1637 | 0.0 | 3.39 Comm | 1.1326 | 1.1326 | 1.1326 | 0.0 | 1.78 Output | 0.0009048 | 0.0009048 | 0.0009048 | 0.0 | 0.00 Modify | 0.044471 | 0.044471 | 0.044471 | 0.0 | 0.07 Other | | 2.629 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74878 ave 74878 max 74878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74878 Ave neighs/atom = 645.5 Neighbor list builds = 188 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 : 531021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531021 -200.61466 -200.61466 -5.4566264 26.792702 -14.024526 -29.138055 -200.61466 0 531100 -200.61481 -200.61481 0.080154051 -0.22572421 0.21827165 0.24791471 -200.61481 0 531200 -200.61481 -200.61481 -0.023080136 0.1200141 -0.09573538 -0.093519128 -200.61481 0 531300 -200.61481 -200.61481 0.043883776 0.017078966 0.024471996 0.090100366 -200.61481 0 531400 -200.61481 -200.61481 -0.0054354605 -0.012587806 0.04092009 -0.044638665 -200.61481 0 531500 -200.61481 -200.61481 0.00031727832 0.0062053061 0.0041605945 -0.0094140656 -200.61481 0 531600 -200.61481 -200.61481 -0.0001458432 -0.00016857908 -5.6226274e-05 -0.00021272425 -200.61481 0 531647 -200.61481 -200.61481 2.5591925e-06 -2.3795695e-05 -1.1075165e-05 4.2548437e-05 -200.61481 0 Loop time of 25.5611 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 = -200.61465768 -200.614811799 -200.614811799 Force two-norm initial, final = 0.171721 2.03229e-07 Force max component initial, final = 0.118012 1.72337e-07 Final line search alpha, max atom move = 1 1.72337e-07 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.612 | 23.612 | 23.612 | 0.0 | 92.38 Neigh | 0.32875 | 0.32875 | 0.32875 | 0.0 | 1.29 Comm | 0.49595 | 0.49595 | 0.49595 | 0.0 | 1.94 Output | 0.02071 | 0.02071 | 0.02071 | 0.0 | 0.08 Modify | 0.0014782 | 0.0014782 | 0.0014782 | 0.0 | 0.01 Other | | 1.102 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74894 ave 74894 max 74894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74894 Ave neighs/atom = 645.638 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 531647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531647 -200.61526 -200.61526 -0.099189961 10.944467 -10.175496 -1.0665414 -200.61526 0 531700 -200.61527 -200.61527 0.11225373 0.15317906 0.036115276 0.14746686 -200.61527 0 531800 -200.61527 -200.61527 0.027773798 -0.24412482 0.014027364 0.31341886 -200.61527 0 531900 -200.61527 -200.61527 -0.12611916 -0.086635545 -0.19264243 -0.099079507 -200.61527 0 532000 -200.61527 -200.61527 0.011596035 -0.035541174 0.14963949 -0.07931021 -200.61527 0 532100 -200.61527 -200.61527 -0.04337879 -0.076676583 -0.045288352 -0.0081714335 -200.61527 0 532200 -200.61527 -200.61527 -0.00040691943 -0.00023353863 -0.00060394345 -0.00038327621 -200.61527 0 532300 -200.61527 -200.61527 -6.2122679e-07 -1.5759642e-06 -8.157399e-07 5.2802371e-07 -200.61527 0 532400 -200.61527 -200.61527 1.7303923e-08 1.2966195e-08 8.8712073e-08 -4.9766498e-08 -200.61527 0 532500 -200.61527 -200.61527 -2.4107498e-09 -1.1452092e-09 -1.8701291e-09 -4.2169111e-09 -200.61527 0 532600 -200.61527 -200.61527 -2.6859993e-09 -1.5740205e-09 -7.4577745e-09 9.7379708e-10 -200.61527 0 532615 -200.61527 -200.61527 -5.228685e-09 -7.0736863e-09 -4.8086798e-09 -3.803689e-09 -200.61527 0 Loop time of 39.0774 on 1 procs for 968 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.615260702 -200.615274416 -200.615274416 Force two-norm initial, final = 0.0610338 4.14543e-11 Force max component initial, final = 0.0443239 2.86456e-11 Final line search alpha, max atom move = 1 2.86456e-11 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.812 | 36.812 | 36.812 | 0.0 | 94.20 Neigh | 0.048823 | 0.048823 | 0.048823 | 0.0 | 0.12 Comm | 0.65171 | 0.65171 | 0.65171 | 0.0 | 1.67 Output | 0.0005362 | 0.0005362 | 0.0005362 | 0.0 | 0.00 Modify | 0.022579 | 0.022579 | 0.022579 | 0.0 | 0.06 Other | | 1.541 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74874 ave 74874 max 74874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74874 Ave neighs/atom = 645.466 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 532615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532615 -200.59964 -200.59964 4.9390093 -6.7513212 -6.1010959 27.669445 -200.59964 0 532700 -200.59977 -200.59977 -0.86413788 -0.91544964 -0.81286546 -0.86409853 -200.59977 0 532800 -200.59978 -200.59978 0.10734979 0.10026953 0.058248846 0.16353099 -200.59978 0 532900 -200.59978 -200.59978 0.058915757 0.072329234 0.13998272 -0.035564683 -200.59978 0 533000 -200.59978 -200.59978 -0.0078021333 -0.0053710379 0.0027043066 -0.020739668 -200.59978 0 533100 -200.59978 -200.59978 -0.0014671508 -0.0014719709 -0.0090712545 0.006141773 -200.59978 0 533200 -200.59978 -200.59978 -0.00015238038 -0.00015470106 -0.0001524401 -0.00014999999 -200.59978 0 533235 -200.59978 -200.59978 5.6566345e-05 0.00018935141 0.00024979483 -0.00026944721 -200.59978 0 Loop time of 25.45 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 = -200.599642832 -200.599776299 -200.599776299 Force two-norm initial, final = 0.120266 1.84625e-06 Force max component initial, final = 0.112058 1.09116e-06 Final line search alpha, max atom move = 1 1.09116e-06 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.568 | 23.568 | 23.568 | 0.0 | 92.60 Neigh | 0.27978 | 0.27978 | 0.27978 | 0.0 | 1.10 Comm | 0.5452 | 0.5452 | 0.5452 | 0.0 | 2.14 Output | 0.00032973 | 0.00032973 | 0.00032973 | 0.0 | 0.00 Modify | 0.0014863 | 0.0014863 | 0.0014863 | 0.0 | 0.01 Other | | 1.055 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74922 ave 74922 max 74922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74922 Ave neighs/atom = 645.879 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 : 533235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533235 -200.56904 -200.56904 10.0921 -23.352937 -1.8519241 55.481162 -200.56904 0 533300 -200.56951 -200.56951 0.85437184 6.2261039 2.2073528 -5.8703411 -200.56951 0 533400 -200.56953 -200.56953 0.7060339 0.70362272 1.1681163 0.24636264 -200.56953 0 533500 -200.56953 -200.56953 -0.19081446 -0.17116025 0.069355505 -0.47063863 -200.56953 0 533600 -200.56953 -200.56953 -0.001873659 -0.030500171 0.008946508 0.015932687 -200.56953 0 533700 -200.56953 -200.56953 -0.023123978 -0.0024795871 -0.10329951 0.03640716 -200.56953 0 533800 -200.56953 -200.56953 -0.0037921332 0.015366507 -0.0080888397 -0.018654067 -200.56953 0 533900 -200.56953 -200.56953 0.0022840946 0.0015885943 0.0032014747 0.0020622149 -200.56953 0 534000 -200.56953 -200.56953 0.00017144856 7.3973749e-05 -1.247733e-05 0.00045284925 -200.56953 0 534060 -200.56953 -200.56953 0.00035857853 0.00086864479 -0.0001045712 0.000311662 -200.56953 0 Loop time of 34.1758 on 1 procs for 825 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.569038239 -200.569527745 -200.569527745 Force two-norm initial, final = 0.248004 3.77441e-06 Force max component initial, final = 0.224703 3.51894e-06 Final line search alpha, max atom move = 1 3.51894e-06 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.562 | 31.562 | 31.562 | 0.0 | 92.35 Neigh | 0.7173 | 0.7173 | 0.7173 | 0.0 | 2.10 Comm | 0.65304 | 0.65304 | 0.65304 | 0.0 | 1.91 Output | 0.00048184 | 0.00048184 | 0.00048184 | 0.0 | 0.00 Modify | 0.0019031 | 0.0019031 | 0.0019031 | 0.0 | 0.01 Other | | 1.241 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74898 ave 74898 max 74898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74898 Ave neighs/atom = 645.672 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 : 534060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534060 -200.52626 -200.52626 14.046126 -38.084115 1.8311962 78.391295 -200.52626 0 534100 -200.52715 -200.52715 2.8569429 5.1247584 0.41204297 3.0340273 -200.52715 0 534200 -200.52721 -200.52721 -0.47134869 0.04951694 -0.69669935 -0.76686365 -200.52721 0 534300 -200.52721 -200.52721 0.35985226 0.12207555 0.51684962 0.44063161 -200.52721 0 534400 -200.52721 -200.52721 -0.50057156 -0.65970697 -0.56039783 -0.28160987 -200.52721 0 534500 -200.52721 -200.52721 0.036008533 0.0029165363 0.029107293 0.07600177 -200.52721 0 534600 -200.52721 -200.52721 -0.016761675 -0.0056252209 -0.0070527261 -0.037607078 -200.52721 0 534700 -200.52721 -200.52721 0.0031531216 0.0062713011 0.0062304591 -0.0030423954 -200.52721 0 534800 -200.52721 -200.52721 0.00083906527 0.00087567295 -0.00011922079 0.0017607437 -200.52721 0 534900 -200.52721 -200.52721 -0.0020121547 -0.0016884653 0.0024826018 -0.0068306005 -200.52721 0 535000 -200.52721 -200.52721 4.3018159e-05 3.1806071e-05 1.12183e-05 8.6030105e-05 -200.52721 0 535022 -200.52721 -200.52721 1.6826806e-05 5.347281e-06 -5.2330986e-05 9.7464124e-05 -200.52721 0 Loop time of 39.5661 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 = -200.526258578 -200.527212711 -200.527212711 Force two-norm initial, final = 0.358649 5.62183e-07 Force max component initial, final = 0.317519 3.94704e-07 Final line search alpha, max atom move = 1 3.94704e-07 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.876 | 36.876 | 36.876 | 0.0 | 93.20 Neigh | 0.58805 | 0.58805 | 0.58805 | 0.0 | 1.49 Comm | 0.47514 | 0.47514 | 0.47514 | 0.0 | 1.20 Output | 0.00056696 | 0.00056696 | 0.00056696 | 0.0 | 0.00 Modify | 0.03896 | 0.03896 | 0.03896 | 0.0 | 0.10 Other | | 1.587 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74802 ave 74802 max 74802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74802 Ave neighs/atom = 644.845 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 : 535022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535022 -200.47513 -200.47513 17.205477 -48.635241 4.7399394 95.511731 -200.47513 0 535100 -200.47648 -200.47648 0.032353732 -1.0302592 -2.8297725 3.9570929 -200.47648 0 535200 -200.47649 -200.47649 -0.18900402 -0.15870704 0.29339001 -0.70169504 -200.47649 0 535300 -200.4765 -200.4765 -0.34881943 -0.47713533 -0.55696343 -0.012359539 -200.4765 0 535400 -200.4765 -200.4765 -0.22019469 -0.19025178 -0.26657317 -0.20375911 -200.4765 0 535500 -200.4765 -200.4765 -0.031433656 -0.081053298 -0.10660988 0.09336221 -200.4765 0 535600 -200.4765 -200.4765 -0.0031432313 -0.0012427905 0.00032646682 -0.0085133703 -200.4765 0 535700 -200.4765 -200.4765 -0.0019933128 -0.0041535521 0.0012891501 -0.0031155363 -200.4765 0 535713 -200.4765 -200.4765 -0.00056273648 -6.6287347e-05 0.00063167008 -0.0022535922 -200.4765 0 Loop time of 29.2686 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 = -200.475133709 -200.476500666 -200.476500666 Force two-norm initial, final = 0.441188 1.0024e-05 Force max component initial, final = 0.386914 9.12744e-06 Final line search alpha, max atom move = 1 9.12744e-06 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.438 | 26.438 | 26.438 | 0.0 | 90.33 Neigh | 1.2871 | 1.2871 | 1.2871 | 0.0 | 4.40 Comm | 0.55446 | 0.55446 | 0.55446 | 0.0 | 1.89 Output | 0.00037336 | 0.00037336 | 0.00037336 | 0.0 | 0.00 Modify | 0.022041 | 0.022041 | 0.022041 | 0.0 | 0.08 Other | | 0.9669 | | | 3.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74726 ave 74726 max 74726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74726 Ave neighs/atom = 644.19 Neighbor list builds = 104 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 535713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535713 -200.41974 -200.41974 18.93787 -55.297409 6.8524429 105.25858 -200.41974 0 535800 -200.42131 -200.42131 -1.3352074 2.428523 -0.92779967 -5.5063456 -200.42131 0 535900 -200.42134 -200.42134 0.51075338 1.2267923 1.2895669 -0.98409913 -200.42134 0 536000 -200.42135 -200.42135 0.42800404 0.83539576 0.48602163 -0.037405261 -200.42135 0 536100 -200.42135 -200.42135 -0.22112841 0.34271584 -0.31543732 -0.69066375 -200.42135 0 536200 -200.42135 -200.42135 -0.11953643 -0.289628 -0.025243782 -0.043737516 -200.42135 0 536300 -200.42135 -200.42135 0.20626124 0.23884338 0.33393069 0.04600965 -200.42135 0 536400 -200.42135 -200.42135 -0.072210144 -0.047815327 -0.052757859 -0.11605724 -200.42135 0 536500 -200.42135 -200.42135 -0.00013842972 -3.3820806e-05 8.635685e-05 -0.00046782521 -200.42135 0 536600 -200.42135 -200.42135 4.4744087e-05 -1.5835195e-05 -2.1043756e-05 0.00017111121 -200.42135 0 536700 -200.42135 -200.42135 -5.9363364e-06 -3.0131813e-07 -2.153365e-06 -1.5354326e-05 -200.42135 0 536800 -200.42135 -200.42135 -7.5112658e-08 -6.7011745e-09 -3.8490385e-08 -1.8014641e-07 -200.42135 0 536900 -200.42135 -200.42135 -9.6782167e-10 -3.5686685e-09 -9.2664409e-10 1.5918476e-09 -200.42135 0 536995 -200.42135 -200.42135 -4.0170495e-09 -8.2809422e-10 -1.1495e-08 2.7194605e-10 -200.42135 0 Loop time of 54.9403 on 1 procs for 1282 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.419738426 -200.421352197 -200.421352197 Force two-norm initial, final = 0.489607 4.89089e-11 Force max component initial, final = 0.426467 4.65764e-11 Final line search alpha, max atom move = 1 4.65764e-11 Iterations, force evaluations = 1282 2564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.629 | 48.629 | 48.629 | 0.0 | 88.51 Neigh | 3.0334 | 3.0334 | 3.0334 | 0.0 | 5.52 Comm | 1.1163 | 1.1163 | 1.1163 | 0.0 | 2.03 Output | 0.021126 | 0.021126 | 0.021126 | 0.0 | 0.04 Modify | 0.0030437 | 0.0030437 | 0.0030437 | 0.0 | 0.01 Other | | 2.137 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74762 ave 74762 max 74762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74762 Ave neighs/atom = 644.5 Neighbor list builds = 256 Dangerous builds = 172 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 536995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536995 -200.36395 -200.36395 19.420388 -57.332197 7.9648603 107.6285 -200.36395 0 537000 -200.36503 -200.36503 -9.9951438 1.6926136 -15.439401 -16.238644 -200.36503 0 537100 -200.36558 -200.36558 2.7387781 5.4353503 -0.16072949 2.9417134 -200.36558 0 537200 -200.3656 -200.3656 0.23068976 -0.18102221 0.67192922 0.20116228 -200.3656 0 537300 -200.3656 -200.3656 -0.0014744693 0.11450668 0.0571098 -0.17603989 -200.3656 0 537400 -200.3656 -200.3656 0.122027 0.05201961 0.057488052 0.25657334 -200.3656 0 537500 -200.3656 -200.3656 0.022803363 0.04023185 -0.0037923005 0.031970539 -200.3656 0 537600 -200.3656 -200.3656 0.024672927 0.064732979 0.05354989 -0.044264088 -200.3656 0 537700 -200.3656 -200.3656 -0.043029649 -0.066909014 -0.033094746 -0.029085185 -200.3656 0 537800 -200.3656 -200.3656 -0.0034014059 -0.0034804853 -0.010866867 0.0041431345 -200.3656 0 537900 -200.3656 -200.3656 -0.013888388 -0.020880354 -0.012075291 -0.0087095185 -200.3656 0 538000 -200.3656 -200.3656 0.0054612186 0.0064782659 0.0064852241 0.0034201658 -200.3656 0 538100 -200.3656 -200.3656 0.00055518599 -2.1199762e-05 -0.00021350504 0.0019002628 -200.3656 0 538200 -200.3656 -200.3656 -1.5083469e-09 -3.8260476e-07 3.3120687e-07 4.6872849e-08 -200.3656 0 538300 -200.3656 -200.3656 5.6796088e-09 -1.79776e-08 3.0797535e-08 4.2188915e-09 -200.3656 0 538400 -200.3656 -200.3656 -4.282358e-10 -3.0168011e-10 -3.0322693e-10 -6.7980038e-10 -200.3656 0 538426 -200.3656 -200.3656 9.3480764e-11 2.0582107e-09 4.1042032e-09 -5.8819716e-09 -200.3656 0 Loop time of 58.793 on 1 procs for 1431 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.363954854 -200.365599435 -200.365599435 Force two-norm initial, final = 0.502322 3.03356e-11 Force max component initial, final = 0.436148 2.38313e-11 Final line search alpha, max atom move = 1 2.38313e-11 Iterations, force evaluations = 1431 2862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.613 | 54.613 | 54.613 | 0.0 | 92.89 Neigh | 1.0001 | 1.0001 | 1.0001 | 0.0 | 1.70 Comm | 0.91822 | 0.91822 | 0.91822 | 0.0 | 1.56 Output | 0.021159 | 0.021159 | 0.021159 | 0.0 | 0.04 Modify | 0.023773 | 0.023773 | 0.023773 | 0.0 | 0.04 Other | | 2.217 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74762 ave 74762 max 74762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74762 Ave neighs/atom = 644.5 Neighbor list builds = 85 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 538426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538426 -200.31108 -200.31108 18.373876 -56.381757 8.2430998 103.26029 -200.31108 0 538500 -200.31251 -200.31251 0.58710236 -0.19640672 1.8257251 0.13198871 -200.31251 0 538600 -200.31256 -200.31256 -0.83419933 -0.349988 -0.84207098 -1.310539 -200.31256 0 538700 -200.31256 -200.31256 0.045699364 -0.087137797 -0.036670489 0.26090638 -200.31256 0 538800 -200.31256 -200.31256 0.0017030106 -0.0077913292 -0.0019797031 0.014880064 -200.31256 0 538863 -200.31256 -200.31256 0.0077333166 0.0078666434 0.0081468561 0.0071864502 -200.31256 0 Loop time of 18.754 on 1 procs for 437 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.311082089 -200.312562344 -200.312562344 Force two-norm initial, final = 0.484703 7.03113e-05 Force max component initial, final = 0.418526 3.30224e-05 Final line search alpha, max atom move = 1 3.30224e-05 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.59 | 16.59 | 16.59 | 0.0 | 88.46 Neigh | 1.1149 | 1.1149 | 1.1149 | 0.0 | 5.94 Comm | 0.32532 | 0.32532 | 0.32532 | 0.0 | 1.73 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.00 Modify | 0.0010209 | 0.0010209 | 0.0010209 | 0.0 | 0.01 Other | | 0.7226 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74758 ave 74758 max 74758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74758 Ave neighs/atom = 644.466 Neighbor list builds = 92 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 538863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538863 -200.26377 -200.26377 16.713749 -51.277162 7.708174 93.710235 -200.26377 0 538900 -200.26489 -200.26489 -1.1250918 -0.96350982 -1.284436 -1.1273295 -200.26489 0 539000 -200.26496 -200.26496 0.96285963 -0.058438734 2.6333224 0.31369525 -200.26496 0 539100 -200.26496 -200.26496 0.13267352 -0.067699458 0.019359468 0.44636056 -200.26496 0 539200 -200.26496 -200.26496 -0.12363477 -0.064329514 0.056086174 -0.36266097 -200.26496 0 539300 -200.26497 -200.26497 0.024982069 -0.015607566 0.040768974 0.049784798 -200.26497 0 539400 -200.26497 -200.26497 0.051801924 0.076507209 0.044887165 0.0340114 -200.26497 0 539500 -200.26497 -200.26497 0.022271577 0.021026695 0.017128962 0.028659074 -200.26497 0 539600 -200.26497 -200.26497 0.0011945688 0.00040065775 -0.0017856976 0.0049687464 -200.26497 0 539700 -200.26497 -200.26497 -0.0019010488 -0.0011498758 -0.00038333356 -0.004169937 -200.26497 0 539791 -200.26497 -200.26497 0.00073978392 0.0009442087 8.32605e-05 0.0011918825 -200.26497 0 Loop time of 38.6208 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 = -200.263774598 -200.264965167 -200.264965167 Force two-norm initial, final = 0.440102 9.21931e-06 Force max component initial, final = 0.379888 4.83103e-06 Final line search alpha, max atom move = 1 4.83103e-06 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.184 | 35.184 | 35.184 | 0.0 | 91.10 Neigh | 1.1203 | 1.1203 | 1.1203 | 0.0 | 2.90 Comm | 0.72178 | 0.72178 | 0.72178 | 0.0 | 1.87 Output | 0.00046754 | 0.00046754 | 0.00046754 | 0.0 | 0.00 Modify | 0.0022137 | 0.0022137 | 0.0022137 | 0.0 | 0.01 Other | | 1.592 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74930 ave 74930 max 74930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74930 Ave neighs/atom = 645.948 Neighbor list builds = 99 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 : 539791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539791 -200.2241 -200.2241 13.77186 -43.785032 6.6066938 78.49392 -200.2241 0 539800 -200.2247 -200.2247 -22.316097 -42.513051 4.1304199 -28.56566 -200.2247 0 539900 -200.22492 -200.22492 1.4304226 -1.5051197 8.1589797 -2.3625924 -200.22492 0 540000 -200.22493 -200.22493 0.15482028 -0.46085122 0.44150639 0.48380567 -200.22493 0 540100 -200.22493 -200.22493 -0.030285788 -0.059424985 0.028964307 -0.060396687 -200.22493 0 540200 -200.22494 -200.22494 0.07347279 0.052986309 0.10483968 0.062592386 -200.22494 0 540300 -200.22494 -200.22494 0.0076279806 -0.080718333 -0.046301295 0.14990357 -200.22494 0 540400 -200.22494 -200.22494 -0.016740743 -0.032729878 -0.060809966 0.043317615 -200.22494 0 540500 -200.22494 -200.22494 -0.0086073223 -0.011095468 -0.0070037243 -0.0077227741 -200.22494 0 540600 -200.22494 -200.22494 0.0088797834 0.017403493 -0.0038589692 0.013094827 -200.22494 0 540700 -200.22494 -200.22494 0.016465185 0.027304702 0.018481841 0.0036090126 -200.22494 0 540780 -200.22494 -200.22494 -0.0018379549 -0.0005349533 -0.00041579519 -0.0045631161 -200.22494 0 Loop time of 40.9623 on 1 procs for 989 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.224098852 -200.224935282 -200.224935282 Force two-norm initial, final = 0.370384 2.02305e-05 Force max component initial, final = 0.318259 1.84992e-05 Final line search alpha, max atom move = 1 1.84992e-05 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.657 | 37.657 | 37.657 | 0.0 | 91.93 Neigh | 1.037 | 1.037 | 1.037 | 0.0 | 2.53 Comm | 0.60159 | 0.60159 | 0.60159 | 0.0 | 1.47 Output | 0.00053835 | 0.00053835 | 0.00053835 | 0.0 | 0.00 Modify | 0.0023546 | 0.0023546 | 0.0023546 | 0.0 | 0.01 Other | | 1.664 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74866 ave 74866 max 74866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74866 Ave neighs/atom = 645.397 Neighbor list builds = 90 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 540780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540780 -200.19355 -200.19355 10.523638 -33.983774 5.1304625 60.424224 -200.19355 0 540800 -200.19397 -200.19397 -0.67413781 -1.0040229 -1.1809338 0.16254331 -200.19397 0 540900 -200.19404 -200.19404 0.3203124 -1.0217529 0.508309 1.4743811 -200.19404 0 541000 -200.19404 -200.19404 -0.29737407 -0.60067824 -0.39526164 0.10381768 -200.19404 0 541100 -200.19404 -200.19404 -0.017298549 -0.0006658907 -0.016802472 -0.034427285 -200.19404 0 541200 -200.19404 -200.19404 -0.065772574 -0.083569985 -0.043482717 -0.070265019 -200.19404 0 541300 -200.19404 -200.19404 -0.015972355 -0.0082984501 -0.023756866 -0.015861747 -200.19404 0 541400 -200.19404 -200.19404 -0.0056718131 0.013026417 -0.023100363 -0.0069414933 -200.19404 0 541500 -200.19404 -200.19404 0.0023509275 0.0075548212 0.002295972 -0.0027980107 -200.19404 0 541600 -200.19404 -200.19404 2.0806773e-05 0.012374266 0.0018774732 -0.014189319 -200.19404 0 541700 -200.19404 -200.19404 0.001752594 0.0020063964 -0.002021711 0.0052730967 -200.19404 0 541739 -200.19404 -200.19404 0.0011529185 0.0007311365 -0.00063146717 0.003359086 -200.19404 0 Loop time of 39.6251 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 = -200.19354517 -200.194042902 -200.194042902 Force two-norm initial, final = 0.285734 1.43449e-05 Force max component initial, final = 0.245027 1.36202e-05 Final line search alpha, max atom move = 1 1.36202e-05 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.682 | 36.682 | 36.682 | 0.0 | 92.57 Neigh | 0.7626 | 0.7626 | 0.7626 | 0.0 | 1.92 Comm | 0.69344 | 0.69344 | 0.69344 | 0.0 | 1.75 Output | 0.00057936 | 0.00057936 | 0.00057936 | 0.0 | 0.00 Modify | 0.002347 | 0.002347 | 0.002347 | 0.0 | 0.01 Other | | 1.484 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74838 ave 74838 max 74838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74838 Ave neighs/atom = 645.155 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 : 541739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541739 -200.17314 -200.17314 7.2878387 -22.61646 3.6747208 40.805256 -200.17314 0 541800 -200.17335 -200.17335 -0.36912938 1.0134197 -0.78636104 -1.3344468 -200.17335 0 541900 -200.17336 -200.17336 0.37372378 0.46620863 0.34031612 0.31464657 -200.17336 0 542000 -200.17336 -200.17336 -0.37126135 -0.39053665 -0.17871681 -0.54453058 -200.17336 0 542100 -200.17336 -200.17336 -0.045624719 -0.12495894 0.54886225 -0.56077747 -200.17336 0 542200 -200.17336 -200.17336 0.033567667 0.11671894 0.095338715 -0.11135466 -200.17336 0 542300 -200.17336 -200.17336 -0.0034928179 -0.0026314019 -0.003356303 -0.0044907488 -200.17336 0 542400 -200.17336 -200.17336 -0.0013575447 -0.00022611485 0.0015144812 -0.0053610004 -200.17336 0 542500 -200.17336 -200.17336 3.0930624e-05 8.5573022e-05 -0.00024038472 0.00024760357 -200.17336 0 542544 -200.17336 -200.17336 -0.0001247228 0.0020038171 0.00093241694 -0.0033104024 -200.17336 0 Loop time of 32.8198 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 = -200.173136909 -200.173362332 -200.173362332 Force two-norm initial, final = 0.192371 1.6235e-05 Force max component initial, final = 0.165487 1.34247e-05 Final line search alpha, max atom move = 1 1.34247e-05 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.697 | 30.697 | 30.697 | 0.0 | 93.53 Neigh | 0.31938 | 0.31938 | 0.31938 | 0.0 | 0.97 Comm | 0.4182 | 0.4182 | 0.4182 | 0.0 | 1.27 Output | 0.0004611 | 0.0004611 | 0.0004611 | 0.0 | 0.00 Modify | 0.04255 | 0.04255 | 0.04255 | 0.0 | 0.13 Other | | 1.342 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9574 ave 9574 max 9574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74798 ave 74798 max 74798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74798 Ave neighs/atom = 644.81 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 : 542544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542544 -200.1635 -200.1635 3.3508478 -10.951334 1.8265426 19.177335 -200.1635 0 542600 -200.16355 -200.16355 -1.0859003 -0.83683469 -0.25461346 -2.1662527 -200.16355 0 542700 -200.16355 -200.16355 -0.044399242 -0.032781912 -0.23977809 0.13936227 -200.16355 0 542800 -200.16355 -200.16355 0.16106663 0.064559072 0.2087056 0.20993521 -200.16355 0 542900 -200.16355 -200.16355 -0.00066454505 -0.016005629 0.0081719141 0.0058400801 -200.16355 0 543000 -200.16355 -200.16355 0.064066099 0.041564777 0.063670109 0.086963411 -200.16355 0 543100 -200.16355 -200.16355 0.0016365406 -0.00081461524 -0.0011622052 0.0068864423 -200.16355 0 543200 -200.16355 -200.16355 -0.0046330624 -0.0066790313 -0.0064346504 -0.00078550535 -200.16355 0 543300 -200.16355 -200.16355 -1.2465429e-06 3.1318936e-06 2.0412153e-05 -2.7283675e-05 -200.16355 0 Loop time of 30.7697 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 = linesearch alpha is zero Energy initial, next-to-last, final = -200.163499677 -200.163553785 -200.163553785 Force two-norm initial, final = 0.0911826 6.53437e-07 Force max component initial, final = 0.0777803 1.36753e-07 Final line search alpha, max atom move = 0.5 6.83765e-08 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.778 | 28.778 | 28.778 | 0.0 | 93.53 Neigh | 0.34528 | 0.34528 | 0.34528 | 0.0 | 1.12 Comm | 0.39161 | 0.39161 | 0.39161 | 0.0 | 1.27 Output | 0.00038338 | 0.00038338 | 0.00038338 | 0.0 | 0.00 Modify | 0.0017407 | 0.0017407 | 0.0017407 | 0.0 | 0.01 Other | | 1.253 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9585 ave 9585 max 9585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74986 ave 74986 max 74986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74986 Ave neighs/atom = 646.431 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 : 543300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543300 -200.16491 -200.16491 -0.45854194 1.352556 -0.065516386 -2.6626654 -200.16491 0 543400 -200.16492 -200.16492 -0.024658517 0.32552312 0.0024059518 -0.40190462 -200.16492 0 543500 -200.16492 -200.16492 -0.091994137 -0.1684313 -0.056409606 -0.051141504 -200.16492 0 543600 -200.16492 -200.16492 0.054686558 0.15527201 0.16610009 -0.15731242 -200.16492 0 543700 -200.16492 -200.16492 0.094617979 0.056025475 0.14199003 0.085838435 -200.16492 0 543800 -200.16492 -200.16492 -0.010881865 -0.011576459 -0.011927607 -0.0091415289 -200.16492 0 543900 -200.16492 -200.16492 0.012148379 0.0042948907 0.0039574049 0.028192842 -200.16492 0 544000 -200.16492 -200.16492 0.00027266848 0.00026187262 0.0015249272 -0.0009687944 -200.16492 0 544100 -200.16492 -200.16492 1.2764912e-05 1.2458591e-05 1.4144974e-05 1.1691171e-05 -200.16492 0 544200 -200.16492 -200.16492 -6.2303508e-08 -3.7332427e-08 -9.6549956e-08 -5.3028142e-08 -200.16492 0 544237 -200.16492 -200.16492 4.0715574e-08 -2.9297804e-09 8.8644832e-08 3.6431672e-08 -200.16492 0 Loop time of 37.8304 on 1 procs for 937 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.164913861 -200.164919647 -200.164919647 Force two-norm initial, final = 0.0131433 3.89357e-10 Force max component initial, final = 0.0107998 3.59542e-10 Final line search alpha, max atom move = 1 3.59542e-10 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.457 | 35.457 | 35.457 | 0.0 | 93.73 Neigh | 0.089244 | 0.089244 | 0.089244 | 0.0 | 0.24 Comm | 0.75505 | 0.75505 | 0.75505 | 0.0 | 2.00 Output | 0.00052786 | 0.00052786 | 0.00052786 | 0.0 | 0.00 Modify | 0.0022013 | 0.0022013 | 0.0022013 | 0.0 | 0.01 Other | | 1.526 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74970 ave 74970 max 74970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74970 Ave neighs/atom = 646.293 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 : 544237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544237 -200.17734 -200.17734 -4.3059521 13.582193 -2.0807421 -24.419307 -200.17734 0 544300 -200.17742 -200.17742 0.10483439 0.068684493 0.032392599 0.21342608 -200.17742 0 544400 -200.17742 -200.17742 0.054806284 0.11069924 -0.055627491 0.1093471 -200.17742 0 544500 -200.17742 -200.17742 -0.040947968 -0.048713878 -0.027531071 -0.046598957 -200.17742 0 544600 -200.17742 -200.17742 0.00018761898 0.006566284 0.00060332982 -0.0066067569 -200.17742 0 544668 -200.17742 -200.17742 0.0012792306 0.0010476637 0.0012667169 0.0015233113 -200.17742 0 Loop time of 17.7778 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 = -200.177336052 -200.177420376 -200.177420376 Force two-norm initial, final = 0.115223 9.33234e-06 Force max component initial, final = 0.099044 6.17871e-06 Final line search alpha, max atom move = 1 6.17871e-06 Iterations, force evaluations = 431 861 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.229 | 16.229 | 16.229 | 0.0 | 91.29 Neigh | 0.35631 | 0.35631 | 0.35631 | 0.0 | 2.00 Comm | 0.36923 | 0.36923 | 0.36923 | 0.0 | 2.08 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.00 Modify | 0.0010862 | 0.0010862 | 0.0010862 | 0.0 | 0.01 Other | | 0.8214 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74806 ave 74806 max 74806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74806 Ave neighs/atom = 644.879 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 : 544668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544668 -200.20039 -200.20039 -8.0292121 24.872855 -3.9276916 -45.032799 -200.20039 0 544700 -200.20065 -200.20065 -0.47826337 -0.42391057 0.97927165 -1.9901512 -200.20065 0 544800 -200.20067 -200.20067 -0.1947592 -0.83822529 -0.41114729 0.66509497 -200.20067 0 544900 -200.20067 -200.20067 -0.088340453 0.049350632 -0.031688074 -0.28268392 -200.20067 0 545000 -200.20067 -200.20067 0.077731585 0.16323006 0.19908717 -0.12912248 -200.20067 0 545100 -200.20067 -200.20067 -0.029813712 -0.035554077 -0.014301338 -0.039585722 -200.20067 0 545200 -200.20067 -200.20067 0.059403604 0.054497055 0.0053517471 0.11836201 -200.20067 0 545300 -200.20067 -200.20067 0.030759796 0.035433703 0.023575686 0.03327 -200.20067 0 545400 -200.20067 -200.20067 -0.0068194679 -0.0064166921 -0.0046313836 -0.009410328 -200.20067 0 545500 -200.20067 -200.20067 0.0026783184 0.004014439 0.002184314 0.0018362021 -200.20067 0 545600 -200.20067 -200.20067 -0.0018135832 -0.0033100611 -0.0029490864 0.00081839792 -200.20067 0 545700 -200.20067 -200.20067 8.7308758e-06 1.3422772e-05 3.6751794e-05 -2.3981939e-05 -200.20067 0 545782 -200.20067 -200.20067 -3.5787568e-08 -3.3851891e-07 2.6514892e-07 -3.3992716e-08 -200.20067 0 Loop time of 45.3 on 1 procs for 1114 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.200391656 -200.200670361 -200.200670361 Force two-norm initial, final = 0.212063 5.03066e-08 Force max component initial, final = 0.182643 1.16572e-08 Final line search alpha, max atom move = 1 1.16572e-08 Iterations, force evaluations = 1114 2228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.402 | 42.402 | 42.402 | 0.0 | 93.60 Neigh | 0.37688 | 0.37688 | 0.37688 | 0.0 | 0.83 Comm | 0.71187 | 0.71187 | 0.71187 | 0.0 | 1.57 Output | 0.00059652 | 0.00059652 | 0.00059652 | 0.0 | 0.00 Modify | 0.0026855 | 0.0026855 | 0.0026855 | 0.0 | 0.01 Other | | 1.806 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9574 ave 9574 max 9574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74826 ave 74826 max 74826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74826 Ave neighs/atom = 645.052 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 : 545782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545782 -200.23336 -200.23336 -11.272305 35.376259 -5.6101998 -63.582975 -200.23336 0 545800 -200.23383 -200.23383 12.139146 -0.6385318 13.353309 23.70266 -200.23383 0 545900 -200.23392 -200.23392 0.24797631 0.27810372 0.38340314 0.082422055 -200.23392 0 546000 -200.23392 -200.23392 -0.018080904 -0.010675807 0.20247349 -0.24604039 -200.23392 0 546100 -200.23392 -200.23392 0.16378914 0.35681776 0.08507289 0.049476772 -200.23392 0 546200 -200.23392 -200.23392 0.018629866 0.0084890406 0.056725583 -0.009325026 -200.23392 0 546300 -200.23392 -200.23392 0.0050471008 0.0086590948 0.0050271081 0.0014550996 -200.23392 0 546400 -200.23392 -200.23392 0.0010160203 0.0023775633 0.0041960635 -0.003525566 -200.23392 0 546500 -200.23392 -200.23392 -0.00019751468 -0.00020139165 -0.00022223196 -0.00016892045 -200.23392 0 546558 -200.23392 -200.23392 7.8202776e-07 -3.6610663e-07 -3.6075804e-07 3.072948e-06 -200.23392 0 Loop time of 32.0727 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 = linesearch alpha is zero Energy initial, next-to-last, final = -200.233356414 -200.233919962 -200.233919962 Force two-norm initial, final = 0.299922 1.93156e-08 Force max component initial, final = 0.257856 1.24634e-08 Final line search alpha, max atom move = 0.5 6.23169e-09 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.541 | 29.541 | 29.541 | 0.0 | 92.11 Neigh | 0.73523 | 0.73523 | 0.73523 | 0.0 | 2.29 Comm | 0.59937 | 0.59937 | 0.59937 | 0.0 | 1.87 Output | 0.0004549 | 0.0004549 | 0.0004549 | 0.0 | 0.00 Modify | 0.0018663 | 0.0018663 | 0.0018663 | 0.0 | 0.01 Other | | 1.195 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74834 ave 74834 max 74834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74834 Ave neighs/atom = 645.121 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 : 546558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546558 -200.27509 -200.27509 -14.424596 43.700358 -6.9068639 -80.067283 -200.27509 0 546600 -200.27593 -200.27593 0.85038506 1.7763132 -3.4369295 4.2117715 -200.27593 0 546700 -200.27599 -200.27599 0.39724073 -0.04384577 -0.27773714 1.5133051 -200.27599 0 546800 -200.27599 -200.27599 -0.11067778 -0.28587157 -0.37456593 0.32840417 -200.27599 0 546900 -200.27599 -200.27599 0.11135205 0.30008435 -0.59365316 0.62762496 -200.27599 0 547000 -200.27599 -200.27599 0.10278047 0.0016663277 0.16155816 0.14511691 -200.27599 0 547100 -200.27599 -200.27599 -0.014113878 -0.012028923 -0.00095602921 -0.029356682 -200.27599 0 547200 -200.27599 -200.27599 -0.054765871 -0.095496826 -0.054129094 -0.014671693 -200.27599 0 547291 -200.27599 -200.27599 0.00030524142 0.00084232378 0.00065648991 -0.00058308943 -200.27599 0 Loop time of 30.6776 on 1 procs for 733 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.275092323 -200.275990817 -200.275990817 Force two-norm initial, final = 0.37592 1.12231e-05 Force max component initial, final = 0.324671 3.41434e-06 Final line search alpha, max atom move = 1 3.41434e-06 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.931 | 27.931 | 27.931 | 0.0 | 91.05 Neigh | 1.069 | 1.069 | 1.069 | 0.0 | 3.48 Comm | 0.47943 | 0.47943 | 0.47943 | 0.0 | 1.56 Output | 0.00038338 | 0.00038338 | 0.00038338 | 0.0 | 0.00 Modify | 0.0017078 | 0.0017078 | 0.0017078 | 0.0 | 0.01 Other | | 1.196 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74854 ave 74854 max 74854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74854 Ave neighs/atom = 645.293 Neighbor list builds = 88 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 547291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547291 -200.32394 -200.32394 -16.34626 50.475598 -7.4563111 -92.058068 -200.32394 0 547300 -200.32476 -200.32476 6.0495101 34.518235 -6.5178489 -9.8518562 -200.32476 0 547400 -200.32517 -200.32517 -1.5839746 -1.5827848 -0.59054613 -2.5785928 -200.32517 0 547500 -200.32517 -200.32517 0.023255113 0.00087553338 0.0044628096 0.064426996 -200.32517 0 547600 -200.32517 -200.32517 -0.11457954 -0.047197727 -0.2310701 -0.065470799 -200.32517 0 547700 -200.32517 -200.32517 0.14178272 0.072008796 0.1944669 0.15887247 -200.32517 0 547800 -200.32517 -200.32517 0.0012507446 -0.0011546298 0.00066226149 0.0042446022 -200.32517 0 547900 -200.32517 -200.32517 -0.00068045186 -0.0020445133 -0.003190063 0.0031932207 -200.32517 0 548000 -200.32517 -200.32517 -0.00077700868 0.00048090283 0.0063413992 -0.0091533281 -200.32517 0 548100 -200.32517 -200.32517 -0.00052911199 -0.00079304709 -0.00049232589 -0.00030196297 -200.32517 0 548200 -200.32517 -200.32517 -5.6392448e-06 -1.0142409e-05 -5.4486481e-06 -1.3266767e-06 -200.32517 0 548300 -200.32517 -200.32517 -2.6720957e-09 -1.2964585e-08 -7.5117512e-09 1.2460049e-08 -200.32517 0 548400 -200.32517 -200.32517 -1.1830549e-07 -4.1069506e-08 -1.6217344e-07 -1.5167353e-07 -200.32517 0 548431 -200.32517 -200.32517 1.5851952e-09 3.5297041e-09 2.390417e-09 -1.1645355e-09 -200.32517 0 Loop time of 46.521 on 1 procs for 1140 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.323944537 -200.32516779 -200.32516779 Force two-norm initial, final = 0.432566 2.09498e-11 Force max component initial, final = 0.373238 1.43045e-11 Final line search alpha, max atom move = 1 1.43045e-11 Iterations, force evaluations = 1140 2280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.309 | 43.309 | 43.309 | 0.0 | 93.09 Neigh | 0.61875 | 0.61875 | 0.61875 | 0.0 | 1.33 Comm | 0.76805 | 0.76805 | 0.76805 | 0.0 | 1.65 Output | 0.021079 | 0.021079 | 0.021079 | 0.0 | 0.05 Modify | 0.0027573 | 0.0027573 | 0.0027573 | 0.0 | 0.01 Other | | 1.802 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74730 ave 74730 max 74730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74730 Ave neighs/atom = 644.224 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 : 548431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548431 -200.37771 -200.37771 -17.54202 54.526501 -7.4027098 -99.749851 -200.37771 0 548500 -200.37914 -200.37914 -0.21595833 0.083915465 0.037003046 -0.76879351 -200.37914 0 548600 -200.37918 -200.37918 -0.10848094 -0.25987203 0.20223703 -0.26780782 -200.37918 0 548700 -200.37918 -200.37918 0.11920801 0.6130423 -0.16658824 -0.088830029 -200.37918 0 548800 -200.37918 -200.37918 -0.020949288 0.0039753335 0.15240764 -0.21923084 -200.37918 0 548900 -200.37918 -200.37918 -0.049996352 -0.022332695 -0.05942465 -0.06823171 -200.37918 0 549000 -200.37918 -200.37918 -0.008823533 0.0079213511 -0.02350546 -0.01088649 -200.37918 0 549100 -200.37918 -200.37918 0.012703674 0.017522039 0.000313975 0.020275007 -200.37918 0 549200 -200.37918 -200.37918 -0.0038560656 0.0023358501 -0.0033375379 -0.010566509 -200.37918 0 549300 -200.37918 -200.37918 0.0011714911 -0.0024678152 0.0049953129 0.00098697551 -200.37918 0 549400 -200.37918 -200.37918 0.0029347452 0.0031589677 0.0052251693 0.00042009847 -200.37918 0 549500 -200.37918 -200.37918 0.00021824649 0.0019323279 -0.0023097324 0.001032144 -200.37918 0 549600 -200.37918 -200.37918 -0.00037844588 -0.00099679876 0.0022380918 -0.0023766307 -200.37918 0 549700 -200.37918 -200.37918 0.00045308758 0.00013768287 9.5871143e-05 0.0011257087 -200.37918 0 549800 -200.37918 -200.37918 0.00015447584 5.5209625e-06 -1.4614605e-07 0.0004580527 -200.37918 0 549880 -200.37918 -200.37918 3.1259042e-07 -1.6677545e-07 5.0916129e-07 5.9538543e-07 -200.37918 0 Loop time of 59.0974 on 1 procs for 1449 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.377705832 -200.37918268 -200.37918268 Force two-norm initial, final = 0.468216 2.48294e-07 Force max component initial, final = 0.404352 5.22897e-08 Final line search alpha, max atom move = 0.5 2.61449e-08 Iterations, force evaluations = 1449 2898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.959 | 54.959 | 54.959 | 0.0 | 93.00 Neigh | 0.78022 | 0.78022 | 0.78022 | 0.0 | 1.32 Comm | 1.1013 | 1.1013 | 1.1013 | 0.0 | 1.86 Output | 0.017114 | 0.017114 | 0.017114 | 0.0 | 0.03 Modify | 0.0035231 | 0.0035231 | 0.0035231 | 0.0 | 0.01 Other | | 2.236 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74758 ave 74758 max 74758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74758 Ave neighs/atom = 644.466 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 : 549880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549880 -200.43355 -200.43355 -18.337976 54.579734 -7.2606814 -102.33298 -200.43355 0 549900 -200.43496 -200.43496 4.0211234 -13.021734 15.78269 9.3024149 -200.43496 0 550000 -200.43513 -200.43513 -0.49765532 -0.90057731 -0.55450815 -0.037880516 -200.43513 0 550100 -200.43514 -200.43514 -0.25014078 -0.029113854 -0.18563601 -0.53567247 -200.43514 0 550200 -200.43514 -200.43514 -0.13011137 -0.23791339 0.026332906 -0.17875362 -200.43514 0 550300 -200.43514 -200.43514 0.019942244 -0.02019168 0.12534678 -0.045328365 -200.43514 0 550400 -200.43514 -200.43514 -0.030319353 -0.029030429 -0.044571334 -0.017356296 -200.43514 0 550500 -200.43514 -200.43514 -0.019614369 -0.028260861 -0.0094343019 -0.021147944 -200.43514 0 550600 -200.43514 -200.43514 7.201372e-05 -0.00011308082 0.0026934217 -0.0023642997 -200.43514 0 550700 -200.43514 -200.43514 -0.00010513253 1.7149523e-05 -0.0016066315 0.0012740844 -200.43514 0 550800 -200.43514 -200.43514 -0.0013786062 -0.0012675046 -0.00088963502 -0.0019786788 -200.43514 0 550900 -200.43514 -200.43514 -0.0001428657 -8.3766208e-05 -0.00012734316 -0.00021748773 -200.43514 0 550937 -200.43514 -200.43514 -4.1658844e-07 5.520652e-07 -9.7467067e-07 -8.2715986e-07 -200.43514 0 Loop time of 43.1314 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.433551898 -200.435139204 -200.435139204 Force two-norm initial, final = 0.477677 1.6003e-07 Force max component initial, final = 0.414746 3.69455e-08 Final line search alpha, max atom move = 0.5 1.84727e-08 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.956 | 39.956 | 39.956 | 0.0 | 92.64 Neigh | 0.71958 | 0.71958 | 0.71958 | 0.0 | 1.67 Comm | 0.6561 | 0.6561 | 0.6561 | 0.0 | 1.52 Output | 0.00061989 | 0.00061989 | 0.00061989 | 0.0 | 0.00 Modify | 0.0024884 | 0.0024884 | 0.0024884 | 0.0 | 0.01 Other | | 1.796 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74766 ave 74766 max 74766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74766 Ave neighs/atom = 644.534 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 550937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550937 -200.48806 -200.48806 -17.638115 51.573865 -5.8546039 -98.633605 -200.48806 0 551000 -200.48949 -200.48949 0.97394336 5.9738489 -2.5207811 -0.53123781 -200.48949 0 551100 -200.48955 -200.48955 -0.96284373 0.27465841 -1.632155 -1.5310346 -200.48955 0 551200 -200.48956 -200.48956 0.35896739 -0.042064067 1.0735719 0.045394366 -200.48956 0 551300 -200.48957 -200.48957 -1.0183683 -1.0001399 -0.89048029 -1.1644846 -200.48957 0 551400 -200.48957 -200.48957 -0.017285846 -0.0013598539 -0.0078034101 -0.042694275 -200.48957 0 551500 -200.48957 -200.48957 -0.0042829013 -0.0080363461 -0.007294679 0.0024823212 -200.48957 0 551600 -200.48957 -200.48957 0.00014467889 0.0071780456 -0.016944474 0.010200465 -200.48957 0 551700 -200.48957 -200.48957 -8.4534666e-05 -0.0010401222 0.00073366277 5.28554e-05 -200.48957 0 551747 -200.48957 -200.48957 5.3448691e-05 4.2532983e-05 3.33107e-05 8.450239e-05 -200.48957 0 Loop time of 34.5433 on 1 procs for 810 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.488059607 -200.489568704 -200.489568704 Force two-norm initial, final = 0.458224 4.89655e-07 Force max component initial, final = 0.399678 3.42485e-07 Final line search alpha, max atom move = 1 3.42485e-07 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.86 | 30.86 | 30.86 | 0.0 | 89.34 Neigh | 1.6432 | 1.6432 | 1.6432 | 0.0 | 4.76 Comm | 0.63197 | 0.63197 | 0.63197 | 0.0 | 1.83 Output | 0.00044203 | 0.00044203 | 0.00044203 | 0.0 | 0.00 Modify | 0.00196 | 0.00196 | 0.00196 | 0.0 | 0.01 Other | | 1.406 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74778 ave 74778 max 74778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74778 Ave neighs/atom = 644.638 Neighbor list builds = 152 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 : 551747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551747 -200.53735 -200.53735 -15.868252 44.399789 -3.771491 -88.233053 -200.53735 0 551800 -200.53849 -200.53849 -4.5110182 -2.027191 -8.6525019 -2.8533617 -200.53849 0 551900 -200.53856 -200.53856 1.482259 3.3848033 1.0966274 -0.03465351 -200.53856 0 552000 -200.53858 -200.53858 0.76640135 0.97720187 0.44323771 0.87876446 -200.53858 0 552100 -200.53858 -200.53858 0.1459562 2.6844838 -1.4774946 -0.7691206 -200.53858 0 552200 -200.53858 -200.53858 0.048712854 0.12421023 -0.045427251 0.067355583 -200.53858 0 552300 -200.53858 -200.53858 0.046403042 0.11842041 -0.049213037 0.070001757 -200.53858 0 552400 -200.53858 -200.53858 -0.00084394855 0.010997192 0.0036124415 -0.017141479 -200.53858 0 552500 -200.53858 -200.53858 -0.0067683419 -0.0077770855 -0.0072534249 -0.0052745154 -200.53858 0 552600 -200.53858 -200.53858 7.0223725e-05 -9.7118445e-05 0.00020554381 0.00010224581 -200.53858 0 552700 -200.53858 -200.53858 5.2164934e-07 2.3343685e-05 1.1259685e-05 -3.3038422e-05 -200.53858 0 552800 -200.53858 -200.53858 1.0702549e-07 1.4697012e-07 8.4345653e-08 8.9760707e-08 -200.53858 0 552900 -200.53858 -200.53858 -2.6681992e-08 -5.4151666e-08 -8.8074211e-08 6.2179901e-08 -200.53858 0 553000 -200.53858 -200.53858 -3.8151361e-09 -1.8188351e-08 2.6578992e-08 -1.983605e-08 -200.53858 0 553100 -200.53858 -200.53858 -9.6010565e-09 -2.6235606e-09 -9.1812443e-09 -1.6998365e-08 -200.53858 0 553200 -200.53858 -200.53858 2.248388e-09 8.941077e-10 2.5078635e-09 3.3431928e-09 -200.53858 0 553257 -200.53858 -200.53858 -2.1690752e-10 -5.050915e-10 -1.5067547e-10 5.0444096e-12 -200.53858 0 Loop time of 65.4776 on 1 procs for 1510 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 = -200.537350297 -200.538584215 -200.538584215 Force two-norm initial, final = 0.406495 2.53859e-12 Force max component initial, final = 0.357471 2.04545e-12 Final line search alpha, max atom move = 1 2.04545e-12 Iterations, force evaluations = 1510 3020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.882 | 59.882 | 59.882 | 0.0 | 91.45 Neigh | 1.7191 | 1.7191 | 1.7191 | 0.0 | 2.63 Comm | 1.0738 | 1.0738 | 1.0738 | 0.0 | 1.64 Output | 0.00084734 | 0.00084734 | 0.00084734 | 0.0 | 0.00 Modify | 0.064911 | 0.064911 | 0.064911 | 0.0 | 0.10 Other | | 2.737 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74882 ave 74882 max 74882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74882 Ave neighs/atom = 645.534 Neighbor list builds = 155 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 : 553257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553257 -200.57742 -200.57742 -12.816973 33.402604 -0.83722236 -71.016299 -200.57742 0 553300 -200.57819 -200.57819 0.15782616 1.157363 0.029248672 -0.71313318 -200.57819 0 553400 -200.57822 -200.57822 1.7585158 2.7299603 -0.45933075 3.004918 -200.57822 0 553500 -200.57823 -200.57823 -0.52166679 0.0034116331 -1.4303229 -0.1380891 -200.57823 0 553600 -200.57823 -200.57823 0.18952135 -0.11672534 0.21365551 0.47163388 -200.57823 0 553700 -200.57824 -200.57824 -0.0043241418 0.032767445 0.0057332245 -0.051473095 -200.57824 0 553800 -200.57824 -200.57824 -0.0075249511 -0.023678474 0.0004512677 0.00065235257 -200.57824 0 553900 -200.57824 -200.57824 -0.00043512349 -0.00050748706 -0.0015035449 0.0007056615 -200.57824 0 553986 -200.57824 -200.57824 -2.6409642e-06 -2.5609303e-06 -2.7330842e-06 -2.6288783e-06 -200.57824 0 Loop time of 31.7695 on 1 procs for 729 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.577422378 -200.57823775 -200.57823775 Force two-norm initial, final = 0.322928 7.30924e-08 Force max component initial, final = 0.287674 2.02959e-08 Final line search alpha, max atom move = 0.5 1.0148e-08 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.031 | 29.031 | 29.031 | 0.0 | 91.38 Neigh | 1.0812 | 1.0812 | 1.0812 | 0.0 | 3.40 Comm | 0.55087 | 0.55087 | 0.55087 | 0.0 | 1.73 Output | 0.00038934 | 0.00038934 | 0.00038934 | 0.0 | 0.00 Modify | 0.0017705 | 0.0017705 | 0.0017705 | 0.0 | 0.01 Other | | 1.104 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74914 ave 74914 max 74914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74914 Ave neighs/atom = 645.81 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 : 553986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553986 -200.60467 -200.60467 -8.7644781 19.001382 2.8869392 -48.181755 -200.60467 0 554000 -200.60496 -200.60496 1.2194716 2.1900448 -1.6256696 3.0940396 -200.60496 0 554100 -200.60505 -200.60505 -0.25814399 -0.34961641 -0.72141083 0.29659528 -200.60505 0 554200 -200.60505 -200.60505 -0.14367858 -0.17910996 -0.16128306 -0.090642721 -200.60505 0 554300 -200.60505 -200.60505 -0.027335489 -0.028202445 -0.029592984 -0.024211039 -200.60505 0 554400 -200.60505 -200.60505 -0.0040829094 -0.0060113219 -0.0018327083 -0.004404698 -200.60505 0 554500 -200.60505 -200.60505 -0.0017263531 -0.0020504915 -0.0015945184 -0.0015340493 -200.60505 0 554600 -200.60505 -200.60505 -1.7984449e-05 -4.9342288e-05 -2.0332348e-05 1.5721288e-05 -200.60505 0 554700 -200.60505 -200.60505 2.3935424e-06 1.8024964e-05 2.3653932e-05 -3.4498269e-05 -200.60505 0 554767 -200.60505 -200.60505 3.8950802e-07 3.3071638e-07 3.517752e-07 4.8603247e-07 -200.60505 0 Loop time of 32.3663 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 = -200.6046697 -200.60505002 -200.60505002 Force two-norm initial, final = 0.213647 2.86059e-09 Force max component initial, final = 0.195152 1.96882e-09 Final line search alpha, max atom move = 1 1.96882e-09 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.391 | 29.391 | 29.391 | 0.0 | 90.81 Neigh | 0.84018 | 0.84018 | 0.84018 | 0.0 | 2.60 Comm | 0.66272 | 0.66272 | 0.66272 | 0.0 | 2.05 Output | 0.00044537 | 0.00044537 | 0.00044537 | 0.0 | 0.00 Modify | 0.0018463 | 0.0018463 | 0.0018463 | 0.0 | 0.01 Other | | 1.47 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74902 ave 74902 max 74902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74902 Ave neighs/atom = 645.707 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 : 554767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554767 -200.61658 -200.61658 -3.7790733 2.592477 6.98995 -20.919647 -200.61658 0 554800 -200.61664 -200.61664 -0.17044651 0.43012026 2.1715913 -3.113051 -200.61664 0 554900 -200.61665 -200.61665 -0.6757328 -1.0043006 -0.13052566 -0.89237212 -200.61665 0 555000 -200.61666 -200.61666 0.13220028 0.64191869 0.31832186 -0.56363971 -200.61666 0 555100 -200.61666 -200.61666 0.19911041 0.27948768 -0.029700793 0.34754433 -200.61666 0 555200 -200.61666 -200.61666 0.00054523741 -0.0057372228 -0.0074132897 0.014786225 -200.61666 0 555300 -200.61666 -200.61666 0.0012812897 0.0014293908 0.00088464367 0.0015298347 -200.61666 0 555400 -200.61666 -200.61666 0.00047508923 0.0011473467 0.00037119106 -9.3270095e-05 -200.61666 0 555500 -200.61666 -200.61666 1.9322474e-07 -1.5772364e-05 1.7789303e-05 -1.4372642e-06 -200.61666 0 555536 -200.61666 -200.61666 5.4205429e-08 6.5534031e-08 5.9242915e-08 3.783934e-08 -200.61666 0 Loop time of 31.7142 on 1 procs for 769 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.616578658 -200.616658116 -200.616658116 Force two-norm initial, final = 0.0916945 5.89146e-09 Force max component initial, final = 0.0847247 1.3338e-09 Final line search alpha, max atom move = 0.5 6.66899e-10 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.116 | 29.116 | 29.116 | 0.0 | 91.81 Neigh | 0.85759 | 0.85759 | 0.85759 | 0.0 | 2.70 Comm | 0.55851 | 0.55851 | 0.55851 | 0.0 | 1.76 Output | 0.00049305 | 0.00049305 | 0.00049305 | 0.0 | 0.00 Modify | 0.0018432 | 0.0018432 | 0.0018432 | 0.0 | 0.01 Other | | 1.18 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74858 ave 74858 max 74858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74858 Ave neighs/atom = 645.328 Neighbor list builds = 70 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 555536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555536 -200.61225 -200.61225 1.190991 -15.234616 11.01769 7.7898996 -200.61225 0 555600 -200.61227 -200.61227 0.047364552 0.064164942 0.079637143 -0.0017084284 -200.61227 0 555700 -200.61227 -200.61227 -0.078583681 -0.0090801063 0.022143389 -0.24881432 -200.61227 0 555800 -200.61228 -200.61228 -0.12365176 -0.069567849 -0.10262296 -0.19876447 -200.61228 0 555900 -200.61228 -200.61228 0.015221721 0.018632165 0.0014364402 0.025596559 -200.61228 0 556000 -200.61228 -200.61228 -0.0077692658 -0.012816744 -0.0074265087 -0.0030645445 -200.61228 0 556100 -200.61228 -200.61228 -0.00011325935 -3.4065878e-05 -0.00065591763 0.00035020546 -200.61228 0 556200 -200.61228 -200.61228 -8.0253615e-06 -8.8631335e-06 -5.4518951e-06 -9.7610558e-06 -200.61228 0 556235 -200.61228 -200.61228 8.5674153e-07 4.890191e-06 -8.3146848e-06 5.9947184e-06 -200.61228 0 Loop time of 28.2366 on 1 procs for 699 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.612250222 -200.612275317 -200.612275317 Force two-norm initial, final = 0.0829267 4.61174e-08 Force max component initial, final = 0.0616982 3.36712e-08 Final line search alpha, max atom move = 1 3.36712e-08 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.338 | 26.338 | 26.338 | 0.0 | 93.28 Neigh | 0.14132 | 0.14132 | 0.14132 | 0.0 | 0.50 Comm | 0.37171 | 0.37171 | 0.37171 | 0.0 | 1.32 Output | 0.00041986 | 0.00041986 | 0.00041986 | 0.0 | 0.00 Modify | 0.0016358 | 0.0016358 | 0.0016358 | 0.0 | 0.01 Other | | 1.383 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74906 ave 74906 max 74906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74906 Ave neighs/atom = 645.741 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 556235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556235 -200.59267 -200.59267 6.520196 -30.889626 14.783338 35.666876 -200.59267 0 556300 -200.59289 -200.59289 -0.67287837 -1.6248712 -1.1279653 0.73420137 -200.59289 0 556400 -200.59289 -200.59289 -0.48927665 -0.27887996 -0.99290275 -0.19604724 -200.59289 0 556500 -200.5929 -200.5929 0.22466067 -0.073077164 0.29419236 0.45286682 -200.5929 0 556600 -200.5929 -200.5929 0.035671768 0.085686806 -0.007389997 0.028718495 -200.5929 0 556700 -200.5929 -200.5929 0.0019502466 -0.14094181 -0.09366724 0.24045979 -200.5929 0 556800 -200.5929 -200.5929 -0.031152859 -0.029927769 -0.043725779 -0.01980503 -200.5929 0 556900 -200.5929 -200.5929 0.0029816652 0.0020118677 0.0060673138 0.00086581404 -200.5929 0 557000 -200.5929 -200.5929 -0.00015721828 -5.8403668e-05 -6.93545e-05 -0.00034389667 -200.5929 0 557100 -200.5929 -200.5929 -5.7445501e-05 -9.8113581e-05 -1.2842072e-05 -6.1380848e-05 -200.5929 0 557200 -200.5929 -200.5929 -8.274018e-08 -3.8987439e-07 2.5339914e-07 -1.1174529e-07 -200.5929 0 557239 -200.5929 -200.5929 5.1369868e-09 1.0951488e-08 -5.7243261e-11 4.5167157e-09 -200.5929 0 Loop time of 40.7777 on 1 procs for 1004 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.592674514 -200.592896973 -200.592896973 Force two-norm initial, final = 0.202349 1.23308e-10 Force max component initial, final = 0.144448 4.43641e-11 Final line search alpha, max atom move = 1 4.43641e-11 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.953 | 37.953 | 37.953 | 0.0 | 93.07 Neigh | 0.48058 | 0.48058 | 0.48058 | 0.0 | 1.18 Comm | 0.73844 | 0.73844 | 0.73844 | 0.0 | 1.81 Output | 0.00056124 | 0.00056124 | 0.00056124 | 0.0 | 0.00 Modify | 0.022778 | 0.022778 | 0.022778 | 0.0 | 0.06 Other | | 1.583 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74838 ave 74838 max 74838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74838 Ave neighs/atom = 645.155 Neighbor list builds = 38 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 557239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557239 -200.5605 -200.5605 10.258258 -44.937941 17.278989 58.433726 -200.5605 0 557300 -200.56104 -200.56104 -1.8427726 -2.2932663 -1.0600684 -2.1749829 -200.56104 0 557400 -200.56107 -200.56107 -0.14029841 -0.24603785 0.0036266597 -0.17848403 -200.56107 0 557500 -200.56107 -200.56107 0.0088025707 -0.0035513958 -0.011506833 0.041465941 -200.56107 0 557600 -200.56107 -200.56107 -0.0014738691 -0.019443204 0.020109054 -0.0050874569 -200.56107 0 557700 -200.56107 -200.56107 0.00048350949 0.0014921763 0.00040745797 -0.00044910577 -200.56107 0 557800 -200.56107 -200.56107 7.5276864e-05 0.00025722355 9.0001254e-05 -0.00012139421 -200.56107 0 557900 -200.56107 -200.56107 -2.5423491e-06 1.6437429e-06 -3.9204488e-06 -5.3503413e-06 -200.56107 0 558000 -200.56107 -200.56107 -1.1550576e-06 -3.4427251e-06 1.5166713e-06 -1.5391189e-06 -200.56107 0 558100 -200.56107 -200.56107 1.0591723e-08 -5.2701336e-08 -3.9103367e-08 1.2357987e-07 -200.56107 0 558200 -200.56107 -200.56107 1.0024015e-08 7.3012406e-09 8.3238175e-09 1.4446985e-08 -200.56107 0 558230 -200.56107 -200.56107 1.3293717e-09 6.6658482e-09 -1.4812871e-08 1.2135138e-08 -200.56107 0 Loop time of 40.7955 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 = -200.560504774 -200.561068954 -200.561068954 Force two-norm initial, final = 0.310269 9.57305e-11 Force max component initial, final = 0.236665 5.99913e-11 Final line search alpha, max atom move = 1 5.99913e-11 Iterations, force evaluations = 991 1981 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.41 | 37.41 | 37.41 | 0.0 | 91.70 Neigh | 0.9096 | 0.9096 | 0.9096 | 0.0 | 2.23 Comm | 0.75892 | 0.75892 | 0.75892 | 0.0 | 1.86 Output | 0.00056362 | 0.00056362 | 0.00056362 | 0.0 | 0.00 Modify | 0.0023301 | 0.0023301 | 0.0023301 | 0.0 | 0.01 Other | | 1.714 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74734 ave 74734 max 74734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74734 Ave neighs/atom = 644.259 Neighbor list builds = 84 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 : 558230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558230 -200.51943 -200.51943 13.656743 -53.873819 19.223033 75.621017 -200.51943 0 558300 -200.52028 -200.52028 -6.4426724 -1.7331252 -8.6147424 -8.9801498 -200.52028 0 558400 -200.52033 -200.52033 -0.69727775 -0.69196514 -1.3612121 -0.038655993 -200.52033 0 558500 -200.52034 -200.52034 -0.28484162 -0.22732513 -0.18291224 -0.44428748 -200.52034 0 558600 -200.52034 -200.52034 0.02408383 -0.015612822 0.060162181 0.027702132 -200.52034 0 558700 -200.52034 -200.52034 -0.056818669 -0.031566008 -0.19115166 0.052261661 -200.52034 0 558800 -200.52034 -200.52034 0.021443684 0.029187772 0.031716321 0.0034269589 -200.52034 0 558900 -200.52034 -200.52034 -0.0017794895 -0.0025025244 0.00030330323 -0.0031392475 -200.52034 0 559000 -200.52034 -200.52034 8.3249253e-05 -0.00011837989 -0.00016190721 0.00053003486 -200.52034 0 559068 -200.52034 -200.52034 6.8433455e-06 0.00017758562 0.0001446835 -0.00030173908 -200.52034 0 Loop time of 34.8425 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 = -200.519431536 -200.520337927 -200.520337927 Force two-norm initial, final = 0.388819 1.61369e-06 Force max component initial, final = 0.306305 1.22201e-06 Final line search alpha, max atom move = 1 1.22201e-06 Iterations, force evaluations = 838 1675 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.762 | 31.762 | 31.762 | 0.0 | 91.16 Neigh | 1.0587 | 1.0587 | 1.0587 | 0.0 | 3.04 Comm | 0.57339 | 0.57339 | 0.57339 | 0.0 | 1.65 Output | 0.00046253 | 0.00046253 | 0.00046253 | 0.0 | 0.00 Modify | 0.0019326 | 0.0019326 | 0.0019326 | 0.0 | 0.01 Other | | 1.446 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74722 ave 74722 max 74722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74722 Ave neighs/atom = 644.155 Neighbor list builds = 94 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 : 559068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559068 -200.49056 -200.49056 9.8939854 -1.6248007 -22.966389 54.273145 -200.49056 0 559100 -200.49098 -200.49098 0.73698293 0.22602255 0.62113391 1.3637923 -200.49098 0 559200 -200.491 -200.491 0.24588599 -0.6187261 0.13782053 1.2185636 -200.491 0 559300 -200.49101 -200.49101 0.057097778 0.033169245 -0.0020459085 0.14017 -200.49101 0 559400 -200.49101 -200.49101 -0.0160614 -0.1866435 0.025248454 0.11321084 -200.49101 0 559500 -200.49101 -200.49101 0.056767687 0.00050771769 0.043727413 0.12606793 -200.49101 0 559600 -200.49101 -200.49101 -4.3209971e-05 7.6980824e-05 -3.8431335e-05 -0.0001681794 -200.49101 0 559700 -200.49101 -200.49101 -0.00012568733 -0.00019180668 -0.00019369214 8.4368211e-06 -200.49101 0 559800 -200.49101 -200.49101 -6.992333e-08 7.7783892e-07 7.1934474e-07 -1.7069537e-06 -200.49101 0 559834 -200.49101 -200.49101 -5.5302057e-08 -9.2807734e-08 -2.0033961e-08 -5.3064477e-08 -200.49101 0 Loop time of 31.6116 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 = linesearch alpha is zero Energy initial, next-to-last, final = -200.490564513 -200.491008356 -200.491008356 Force two-norm initial, final = 0.242702 6.34673e-10 Force max component initial, final = 0.219863 3.76003e-10 Final line search alpha, max atom move = 0.5 1.88001e-10 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.904 | 28.904 | 28.904 | 0.0 | 91.44 Neigh | 0.71477 | 0.71477 | 0.71477 | 0.0 | 2.26 Comm | 0.65946 | 0.65946 | 0.65946 | 0.0 | 2.09 Output | 0.020796 | 0.020796 | 0.020796 | 0.0 | 0.07 Modify | 0.0018241 | 0.0018241 | 0.0018241 | 0.0 | 0.01 Other | | 1.31 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74734 ave 74734 max 74734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74734 Ave neighs/atom = 644.259 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 559834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559834 -200.43969 -200.43969 17.216494 -58.033076 14.665086 95.017472 -200.43969 0 559900 -200.441 -200.441 -0.025404069 0.070543506 -1.1776488 1.030893 -200.441 0 560000 -200.44102 -200.44102 0.29454153 -0.58777617 0.91119558 0.56020518 -200.44102 0 560100 -200.44103 -200.44103 -0.39870814 -0.23747397 -0.34544752 -0.61320294 -200.44103 0 560200 -200.44103 -200.44103 0.10428096 0.10420713 0.13276262 0.075873118 -200.44103 0 560300 -200.44103 -200.44103 0.015329297 0.052841508 0.077184757 -0.084038375 -200.44103 0 560400 -200.44103 -200.44103 0.0051737057 0.015227167 -0.018150668 0.018444618 -200.44103 0 560500 -200.44103 -200.44103 -0.0079125012 -0.0094817814 -0.010109074 -0.0041466481 -200.44103 0 560600 -200.44103 -200.44103 -0.0039095421 -0.0020063288 -0.0015944246 -0.0081278727 -200.44103 0 560700 -200.44103 -200.44103 -0.0015780545 -0.00078111844 -0.00071768729 -0.0032353579 -200.44103 0 560701 -200.44103 -200.44103 0.0011410675 0.0020866167 0.0020174502 -0.00068086444 -200.44103 0 Loop time of 36.0102 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 = -200.439685836 -200.44102528 -200.44102528 Force two-norm initial, final = 0.461101 1.21284e-05 Force max component initial, final = 0.384956 8.45793e-06 Final line search alpha, max atom move = 1 8.45793e-06 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.843 | 32.843 | 32.843 | 0.0 | 91.21 Neigh | 1.0562 | 1.0562 | 1.0562 | 0.0 | 2.93 Comm | 0.73512 | 0.73512 | 0.73512 | 0.0 | 2.04 Output | 0.0004971 | 0.0004971 | 0.0004971 | 0.0 | 0.00 Modify | 0.0020938 | 0.0020938 | 0.0020938 | 0.0 | 0.01 Other | | 1.373 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74714 ave 74714 max 74714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74714 Ave neighs/atom = 644.086 Neighbor list builds = 88 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 560701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560701 -200.38951 -200.38951 17.092466 -58.984526 14.442536 95.819388 -200.38951 0 560800 -200.39083 -200.39083 0.91641326 0.29157917 0.23695924 2.2207014 -200.39083 0 560900 -200.39085 -200.39085 0.10804897 0.29701066 -0.041137108 0.068273339 -200.39085 0 561000 -200.39085 -200.39085 0.0067772627 0.037310892 0.037870313 -0.054849417 -200.39085 0 561100 -200.39085 -200.39085 -0.016294062 -0.017633283 -0.0086898112 -0.022559092 -200.39085 0 561200 -200.39085 -200.39085 -0.016106834 -0.026743712 -0.024044772 0.002467982 -200.39085 0 561300 -200.39085 -200.39085 -0.0022659637 -0.0056901511 -0.0067280571 0.005620317 -200.39085 0 561400 -200.39085 -200.39085 -0.0021187417 0.0015020068 0.0017044609 -0.0095626927 -200.39085 0 561500 -200.39085 -200.39085 -0.0012174429 -0.00013047869 -0.0040931037 0.0005712537 -200.39085 0 561600 -200.39085 -200.39085 -0.00041182658 -0.00012389346 -0.00012910096 -0.00098248532 -200.39085 0 561700 -200.39085 -200.39085 3.5824476e-05 -4.5176481e-05 0.00024266172 -9.0011813e-05 -200.39085 0 561758 -200.39085 -200.39085 -4.4632762e-07 -4.48848e-06 2.3751897e-06 7.7430746e-07 -200.39085 0 Loop time of 43.7389 on 1 procs for 1057 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.389512525 -200.390850811 -200.390850811 Force two-norm initial, final = 0.465816 6.87809e-07 Force max component initial, final = 0.388269 1.8423e-07 Final line search alpha, max atom move = 0.5 9.2115e-08 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.017 | 40.017 | 40.017 | 0.0 | 91.49 Neigh | 1.0928 | 1.0928 | 1.0928 | 0.0 | 2.50 Comm | 0.64643 | 0.64643 | 0.64643 | 0.0 | 1.48 Output | 0.00053859 | 0.00053859 | 0.00053859 | 0.0 | 0.00 Modify | 0.022835 | 0.022835 | 0.022835 | 0.0 | 0.05 Other | | 1.959 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74758 ave 74758 max 74758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74758 Ave neighs/atom = 644.466 Neighbor list builds = 92 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 561758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561758 -200.34253 -200.34253 16.404209 -55.50294 13.551462 91.164105 -200.34253 0 561800 -200.34364 -200.34364 -1.1690354 -1.8997437 -1.6395458 0.032183378 -200.34364 0 561900 -200.3437 -200.3437 -2.0319167 -0.94277532 -1.4388598 -3.7141151 -200.3437 0 562000 -200.34371 -200.34371 -0.1265501 -0.38204072 -0.34803354 0.35042397 -200.34371 0 562100 -200.34371 -200.34371 -0.0053551496 0.12493668 0.13871635 -0.27971847 -200.34371 0 562200 -200.34371 -200.34371 -0.0088118773 -0.0029929147 -0.085431206 0.061988489 -200.34371 0 562300 -200.34371 -200.34371 0.01274419 0.012752275 0.095704528 -0.070224234 -200.34371 0 562400 -200.34371 -200.34371 0.058466134 0.17157379 0.073000634 -0.069176028 -200.34371 0 562500 -200.34371 -200.34371 -0.0027473316 -0.0059270466 -0.010487173 0.0081722243 -200.34371 0 562600 -200.34371 -200.34371 -0.0017710516 -0.0032706978 0.0017188093 -0.0037612662 -200.34371 0 562618 -200.34371 -200.34371 -0.0013132259 0.0016569459 -0.0024039556 -0.0031926679 -200.34371 0 Loop time of 36.2179 on 1 procs for 860 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.34253174 -200.34370739 -200.34370739 Force two-norm initial, final = 0.441757 3.15762e-05 Force max component initial, final = 0.369466 1.29371e-05 Final line search alpha, max atom move = 1 1.29371e-05 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.598 | 32.598 | 32.598 | 0.0 | 90.00 Neigh | 1.511 | 1.511 | 1.511 | 0.0 | 4.17 Comm | 0.78927 | 0.78927 | 0.78927 | 0.0 | 2.18 Output | 0.00049782 | 0.00049782 | 0.00049782 | 0.0 | 0.00 Modify | 0.0019891 | 0.0019891 | 0.0019891 | 0.0 | 0.01 Other | | 1.317 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74702 ave 74702 max 74702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74702 Ave neighs/atom = 643.983 Neighbor list builds = 138 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 : 562618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562618 -200.30131 -200.30131 14.293628 -49.30009 11.759006 80.421967 -200.30131 0 562700 -200.30221 -200.30221 -5.4731596 -11.578583 -4.6402026 -0.20069264 -200.30221 0 562800 -200.30222 -200.30222 -0.093258731 -0.23091226 -0.28782735 0.23896342 -200.30222 0 562900 -200.30222 -200.30222 0.0018195083 -0.19766761 0.11105026 0.092075871 -200.30222 0 563000 -200.30222 -200.30222 -0.068153291 0.08952587 -0.2475644 -0.046421348 -200.30222 0 563100 -200.30222 -200.30222 -0.011416615 -0.016276369 -0.010841309 -0.0071321686 -200.30222 0 563200 -200.30222 -200.30222 0.0074974834 -0.00056332772 0.0086447126 0.014411065 -200.30222 0 563300 -200.30222 -200.30222 -0.017776876 -0.021991024 -0.016722459 -0.014617145 -200.30222 0 563400 -200.30222 -200.30222 0.00085796353 -0.0002653978 0.0011571895 0.0016820989 -200.30222 0 563495 -200.30222 -200.30222 0.0005006758 -0.00029172422 0.0027753612 -0.00098160957 -200.30222 0 Loop time of 36.0122 on 1 procs for 877 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.301313942 -200.302220132 -200.302220132 Force two-norm initial, final = 0.390339 1.25941e-05 Force max component initial, final = 0.325984 1.125e-05 Final line search alpha, max atom move = 1 1.125e-05 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.242 | 33.242 | 33.242 | 0.0 | 92.31 Neigh | 0.57123 | 0.57123 | 0.57123 | 0.0 | 1.59 Comm | 0.75583 | 0.75583 | 0.75583 | 0.0 | 2.10 Output | 0.000422 | 0.000422 | 0.000422 | 0.0 | 0.00 Modify | 0.0020623 | 0.0020623 | 0.0020623 | 0.0 | 0.01 Other | | 1.441 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74714 ave 74714 max 74714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74714 Ave neighs/atom = 644.086 Neighbor list builds = 54 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 563495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563495 -200.26783 -200.26783 11.371964 -40.597137 9.5719578 65.14107 -200.26783 0 563500 -200.26821 -200.26821 -15.407024 9.2852446 -21.061216 -34.445102 -200.26821 0 563600 -200.26841 -200.26841 -1.8393104 -4.0097706 4.9274959 -6.4356565 -200.26841 0 563700 -200.26842 -200.26842 -0.04808729 -0.084645223 0.0063867612 -0.066003408 -200.26842 0 563800 -200.26842 -200.26842 -0.067885707 -0.099331255 0.011540946 -0.11586681 -200.26842 0 563900 -200.26842 -200.26842 0.098023719 0.13099579 0.18864553 -0.025570165 -200.26842 0 564000 -200.26842 -200.26842 -0.0087201051 -0.0052114312 -0.0031968681 -0.017752016 -200.26842 0 564046 -200.26842 -200.26842 -0.0038296195 0.011113475 0.0062300497 -0.028832384 -200.26842 0 Loop time of 23.0667 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 = -200.267825553 -200.268421855 -200.268421855 Force two-norm initial, final = 0.317669 0.000129431 Force max component initial, final = 0.264081 0.000116873 Final line search alpha, max atom move = 1 0.000116873 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.977 | 20.977 | 20.977 | 0.0 | 90.94 Neigh | 0.8282 | 0.8282 | 0.8282 | 0.0 | 3.59 Comm | 0.33847 | 0.33847 | 0.33847 | 0.0 | 1.47 Output | 0.00034428 | 0.00034428 | 0.00034428 | 0.0 | 0.00 Modify | 0.0012708 | 0.0012708 | 0.0012708 | 0.0 | 0.01 Other | | 0.9214 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74834 ave 74834 max 74834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74834 Ave neighs/atom = 645.121 Neighbor list builds = 68 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 564046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564046 -200.24343 -200.24343 8.9797112 -28.745194 7.1284174 48.555911 -200.24343 0 564100 -200.24374 -200.24374 -0.44850523 0.51257961 1.2077903 -3.0658856 -200.24374 0 564200 -200.24376 -200.24376 0.10310786 0.15746997 0.15012691 0.0017267049 -200.24376 0 564300 -200.24376 -200.24376 -0.081288658 -0.13039344 -0.045567079 -0.067905459 -200.24376 0 564400 -200.24376 -200.24376 -0.11344177 -0.11033872 0.049531152 -0.27951773 -200.24376 0 564500 -200.24376 -200.24376 -0.046234743 -0.058160051 -0.023691673 -0.056852504 -200.24376 0 564600 -200.24376 -200.24376 0.0034785557 0.0047065821 0.0043124669 0.0014166182 -200.24376 0 564700 -200.24376 -200.24376 -0.00058902111 -0.00027203303 -0.0005855563 -0.00090947401 -200.24376 0 564800 -200.24376 -200.24376 1.7604682e-06 6.0758501e-06 5.6650159e-06 -6.4594615e-06 -200.24376 0 564842 -200.24376 -200.24376 -1.1229252e-08 -1.6659364e-08 -1.6134111e-08 -8.9428129e-10 -200.24376 0 Loop time of 32.6826 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 = linesearch alpha is zero Energy initial, next-to-last, final = -200.243434382 -200.243756272 -200.243756272 Force two-norm initial, final = 0.233576 3.85577e-10 Force max component initial, final = 0.196866 7.89908e-11 Final line search alpha, max atom move = 0.5 3.94954e-11 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.308 | 30.308 | 30.308 | 0.0 | 92.74 Neigh | 0.48183 | 0.48183 | 0.48183 | 0.0 | 1.47 Comm | 0.44349 | 0.44349 | 0.44349 | 0.0 | 1.36 Output | 0.00052261 | 0.00052261 | 0.00052261 | 0.0 | 0.00 Modify | 0.022173 | 0.022173 | 0.022173 | 0.0 | 0.07 Other | | 1.426 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9574 ave 9574 max 9574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74998 ave 74998 max 74998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74998 Ave neighs/atom = 646.534 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 : 564842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564842 -200.22907 -200.22907 4.9806258 -17.401694 4.012314 28.331257 -200.22907 0 564900 -200.22917 -200.22917 -0.10710385 0.62586413 -0.4216024 -0.52557328 -200.22917 0 565000 -200.22918 -200.22918 0.0053665755 -0.40697488 0.12086678 0.30220782 -200.22918 0 565100 -200.22918 -200.22918 0.22862184 0.078187357 0.2748207 0.33285745 -200.22918 0 565200 -200.22918 -200.22918 -0.49193684 0.053225637 -0.3442172 -1.184819 -200.22918 0 565300 -200.22918 -200.22918 -0.070456296 -0.10381825 -0.078508253 -0.029042384 -200.22918 0 565400 -200.22918 -200.22918 -0.041466602 -0.052931943 -0.050528967 -0.020938896 -200.22918 0 565500 -200.22918 -200.22918 -0.0046833097 -0.0041093033 -0.0032903624 -0.0066502633 -200.22918 0 565600 -200.22918 -200.22918 0.00013260514 2.5298675e-06 0.00025885567 0.00013642989 -200.22918 0 565700 -200.22918 -200.22918 4.484797e-05 -4.4450759e-05 1.0214682e-05 0.00016877999 -200.22918 0 565743 -200.22918 -200.22918 -6.6508826e-05 4.1293528e-05 -0.00015811208 -8.2707923e-05 -200.22918 0 Loop time of 36.6621 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 = -200.229066083 -200.229180131 -200.229180131 Force two-norm initial, final = 0.137591 7.54279e-07 Force max component initial, final = 0.114877 6.41121e-07 Final line search alpha, max atom move = 1 6.41121e-07 Iterations, force evaluations = 901 1801 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.416 | 34.416 | 34.416 | 0.0 | 93.87 Neigh | 0.2875 | 0.2875 | 0.2875 | 0.0 | 0.78 Comm | 0.57863 | 0.57863 | 0.57863 | 0.0 | 1.58 Output | 0.00050902 | 0.00050902 | 0.00050902 | 0.0 | 0.00 Modify | 0.0020618 | 0.0020618 | 0.0020618 | 0.0 | 0.01 Other | | 1.377 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9574 ave 9574 max 9574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74906 ave 74906 max 74906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74906 Ave neighs/atom = 645.741 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 : 565743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565743 -200.22522 -200.22522 1.129269 -5.0553709 1.096142 7.347036 -200.22522 0 565800 -200.22523 -200.22523 0.1956009 0.080338573 0.21011302 0.29635112 -200.22523 0 565900 -200.22523 -200.22523 -0.061835023 0.011702715 -0.067720609 -0.12948717 -200.22523 0 566000 -200.22523 -200.22523 0.16772828 0.17516202 0.081800553 0.24622228 -200.22523 0 566100 -200.22523 -200.22523 -0.45366487 -0.65562589 -0.73103942 0.025670707 -200.22523 0 566200 -200.22523 -200.22523 0.0015209719 -0.0023026893 0.0065280793 0.0003375257 -200.22523 0 566300 -200.22523 -200.22523 0.0054516746 -4.2909272e-05 0.0091490006 0.0072489324 -200.22523 0 566400 -200.22523 -200.22523 0.00037304433 -0.0015949595 -0.00028772163 0.0030018141 -200.22523 0 566500 -200.22523 -200.22523 1.2561504e-05 -1.2346317e-05 6.5855099e-07 4.9372278e-05 -200.22523 0 566600 -200.22523 -200.22523 1.241676e-08 3.4155163e-07 -3.0556258e-07 1.2612347e-09 -200.22523 0 566668 -200.22523 -200.22523 -4.5413629e-08 7.3172161e-08 -1.6333517e-07 -4.607788e-08 -200.22523 0 Loop time of 37.6214 on 1 procs for 925 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.225220041 -200.225232337 -200.225232337 Force two-norm initial, final = 0.0371712 7.52753e-10 Force max component initial, final = 0.0297922 6.62325e-10 Final line search alpha, max atom move = 1 6.62325e-10 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.35 | 35.35 | 35.35 | 0.0 | 93.96 Neigh | 0.044209 | 0.044209 | 0.044209 | 0.0 | 0.12 Comm | 0.58695 | 0.58695 | 0.58695 | 0.0 | 1.56 Output | 0.0004909 | 0.0004909 | 0.0004909 | 0.0 | 0.00 Modify | 0.0021708 | 0.0021708 | 0.0021708 | 0.0 | 0.01 Other | | 1.638 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9574 ave 9574 max 9574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74862 ave 74862 max 74862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74862 Ave neighs/atom = 645.362 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 : 566668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566668 -200.23202 -200.23202 -2.3794718 8.0096434 -1.9600272 -13.188032 -200.23202 0 566700 -200.23205 -200.23205 -0.22191279 0.03960749 -0.27350937 -0.43183648 -200.23205 0 566800 -200.23205 -200.23205 -0.27778452 -0.19721691 -0.19597782 -0.44015884 -200.23205 0 566900 -200.23205 -200.23205 0.10995394 0.19366061 0.20710676 -0.070905541 -200.23205 0 567000 -200.23205 -200.23205 0.056722512 0.0095054857 0.0036636314 0.15699842 -200.23205 0 567100 -200.23205 -200.23205 0.0082405203 0.056349269 0.016307324 -0.047935032 -200.23205 0 567200 -200.23205 -200.23205 0.002673091 -0.001016417 0.003234853 0.0058008369 -200.23205 0 567220 -200.23205 -200.23205 0.0041221762 -0.0016607756 0.0052579557 0.0087693483 -200.23205 0 Loop time of 22.5685 on 1 procs for 552 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 = -200.232021584 -200.23204965 -200.23204965 Force two-norm initial, final = 0.0640167 4.21186e-05 Force max component initial, final = 0.0534781 3.55608e-05 Final line search alpha, max atom move = 1 3.55608e-05 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.123 | 21.123 | 21.123 | 0.0 | 93.60 Neigh | 0.17839 | 0.17839 | 0.17839 | 0.0 | 0.79 Comm | 0.25366 | 0.25366 | 0.25366 | 0.0 | 1.12 Output | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 0.00 Modify | 0.0013673 | 0.0013673 | 0.0013673 | 0.0 | 0.01 Other | | 1.011 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74982 ave 74982 max 74982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74982 Ave neighs/atom = 646.397 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 : 567220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567220 -200.24923 -200.24923 -5.9623727 20.135958 -4.7984988 -33.224577 -200.24923 0 567300 -200.24938 -200.24938 0.35317882 1.0672921 -0.1253074 0.11755175 -200.24938 0 567400 -200.24938 -200.24938 -0.026656339 -0.91455908 -0.036832448 0.87142251 -200.24938 0 567500 -200.24938 -200.24938 0.012309651 -0.21305262 -0.020967669 0.27094924 -200.24938 0 567600 -200.24938 -200.24938 0.031423708 0.10382825 -0.0040810504 -0.0054760748 -200.24938 0 567700 -200.24938 -200.24938 0.03637136 0.063722259 -0.034542683 0.079934504 -200.24938 0 567800 -200.24938 -200.24938 0.00043953743 -0.052500959 0.0022339517 0.051585619 -200.24938 0 567900 -200.24938 -200.24938 0.050510208 0.059137525 0.067056849 0.025336251 -200.24938 0 568000 -200.24938 -200.24938 -0.020947032 -0.02539555 -0.017181708 -0.020263839 -200.24938 0 568100 -200.24938 -200.24938 -0.0067235177 -0.0059074855 -0.0027927084 -0.011470359 -200.24938 0 568200 -200.24938 -200.24938 -0.010472396 -0.010323338 -0.0044431741 -0.016650677 -200.24938 0 568300 -200.24938 -200.24938 -0.00036583365 -0.0022492202 0.00019507038 0.00095664886 -200.24938 0 568400 -200.24938 -200.24938 9.4075026e-05 6.5541884e-05 -0.00014587509 0.00036255828 -200.24938 0 568500 -200.24938 -200.24938 0.00046955785 0.00042169136 0.00029789461 0.00068908757 -200.24938 0 568600 -200.24938 -200.24938 0.0005628781 0.00047559385 0.0023308526 -0.0011178121 -200.24938 0 568700 -200.24938 -200.24938 9.6017454e-05 7.3659071e-05 0.00010187669 0.0001125166 -200.24938 0 568800 -200.24938 -200.24938 4.5076042e-07 -4.7039379e-07 3.0010182e-06 -1.1783431e-06 -200.24938 0 568900 -200.24938 -200.24938 5.9016169e-06 7.6451528e-06 6.8638618e-06 3.1958362e-06 -200.24938 0 569000 -200.24938 -200.24938 -3.4938291e-08 -2.5156144e-08 -4.2927936e-08 -3.6730794e-08 -200.24938 0 569100 -200.24938 -200.24938 1.1058273e-09 1.7449207e-10 2.1784154e-09 9.6457434e-10 -200.24938 0 569200 -200.24938 -200.24938 -1.3172371e-09 -7.684616e-10 -1.1726251e-09 -2.0106248e-09 -200.24938 0 569230 -200.24938 -200.24938 5.5863557e-10 3.8979895e-10 1.3022418e-09 -1.6134006e-11 -200.24938 0 Loop time of 81.306 on 1 procs for 2010 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 = -200.249226845 -200.249384036 -200.249384036 Force two-norm initial, final = 0.160807 5.94789e-12 Force max component initial, final = 0.134724 5.28041e-12 Final line search alpha, max atom move = 1 5.28041e-12 Iterations, force evaluations = 2010 4019 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.499 | 76.499 | 76.499 | 0.0 | 94.09 Neigh | 0.32899 | 0.32899 | 0.32899 | 0.0 | 0.40 Comm | 1.0014 | 1.0014 | 1.0014 | 0.0 | 1.23 Output | 0.0010927 | 0.0010927 | 0.0010927 | 0.0 | 0.00 Modify | 0.0048418 | 0.0048418 | 0.0048418 | 0.0 | 0.01 Other | | 3.471 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74814 ave 74814 max 74814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74814 Ave neighs/atom = 644.948 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 : 569230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569230 -200.27623 -200.27623 -9.5979946 31.226833 -7.6455526 -52.375265 -200.27623 0 569300 -200.27659 -200.27659 -1.2446716 -2.0338817 -1.8523483 0.15221531 -200.27659 0 569400 -200.27661 -200.27661 0.18690124 0.28405686 0.088809857 0.187837 -200.27661 0 569500 -200.27661 -200.27661 -0.071956742 -0.12441605 -0.045822119 -0.045632058 -200.27661 0 569600 -200.27661 -200.27661 0.02810782 0.097689459 -0.028375341 0.015009342 -200.27661 0 569700 -200.27661 -200.27661 0.0050516366 -0.030571303 0.003898862 0.041827351 -200.27661 0 569800 -200.27661 -200.27661 -0.00049813153 0.0043747904 -0.0038815553 -0.0019876297 -200.27661 0 569900 -200.27661 -200.27661 -0.0010437328 -0.0018760256 -0.0014317151 0.00017654229 -200.27661 0 570000 -200.27661 -200.27661 2.6903913e-06 1.0527128e-05 8.8068445e-06 -1.1262799e-05 -200.27661 0 570100 -200.27661 -200.27661 -6.2543544e-08 1.6008688e-07 -2.2120769e-07 -1.2650981e-07 -200.27661 0 570200 -200.27661 -200.27661 -7.6643394e-10 -5.4362729e-09 1.7312937e-09 1.4056774e-09 -200.27661 0 570288 -200.27661 -200.27661 2.1415972e-10 2.8987719e-10 2.4961573e-10 1.0298623e-10 -200.27661 0 Loop time of 43.7253 on 1 procs for 1058 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.276225955 -200.276609581 -200.276609581 Force two-norm initial, final = 0.252353 2.40717e-12 Force max component initial, final = 0.212365 1.17507e-12 Final line search alpha, max atom move = 1 1.17507e-12 Iterations, force evaluations = 1058 2115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.65 | 40.65 | 40.65 | 0.0 | 92.97 Neigh | 0.72522 | 0.72522 | 0.72522 | 0.0 | 1.66 Comm | 0.71975 | 0.71975 | 0.71975 | 0.0 | 1.65 Output | 0.00056672 | 0.00056672 | 0.00056672 | 0.0 | 0.00 Modify | 0.02297 | 0.02297 | 0.02297 | 0.0 | 0.05 Other | | 1.607 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74654 ave 74654 max 74654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74654 Ave neighs/atom = 643.569 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 : 570288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570288 -200.31198 -200.31198 -12.100265 41.3238 -9.810733 -67.813862 -200.31198 0 570300 -200.3125 -200.3125 -3.3742703 -0.9565759 -3.5580539 -5.6081812 -200.3125 0 570400 -200.31264 -200.31264 -0.13751027 -0.21650115 -0.14001492 -0.056014744 -200.31264 0 570500 -200.31264 -200.31264 -0.030062402 -0.16537724 0.00049179087 0.074698248 -200.31264 0 570600 -200.31264 -200.31264 -0.070782928 -0.39942192 0.14501675 0.042056386 -200.31264 0 570700 -200.31264 -200.31264 0.046760584 0.025310661 0.049826097 0.065144993 -200.31264 0 570800 -200.31264 -200.31264 -0.049371273 -0.08938614 -0.074999452 0.016271774 -200.31264 0 570900 -200.31264 -200.31264 0.040538684 0.045917356 0.057384786 0.01831391 -200.31264 0 571000 -200.31264 -200.31264 0.0056692993 0.0088077644 0.0032457109 0.0049544226 -200.31264 0 571100 -200.31264 -200.31264 -0.0022618576 -0.0035346126 -0.0096657813 0.0064148212 -200.31264 0 571200 -200.31264 -200.31264 0.0018232932 0.00023800952 0.0016857339 0.0035461362 -200.31264 0 571300 -200.31264 -200.31264 0.00049701419 0.00089865297 0.00097751096 -0.00038512137 -200.31264 0 571356 -200.31264 -200.31264 1.3734282e-06 -2.3745081e-06 5.2011277e-06 1.293665e-06 -200.31264 0 Loop time of 44.019 on 1 procs for 1068 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.311976791 -200.312640099 -200.312640099 Force two-norm initial, final = 0.328587 8.15508e-08 Force max component initial, final = 0.274937 2.10863e-08 Final line search alpha, max atom move = 0.5 1.05432e-08 Iterations, force evaluations = 1068 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.592 | 40.592 | 40.592 | 0.0 | 92.22 Neigh | 0.68927 | 0.68927 | 0.68927 | 0.0 | 1.57 Comm | 0.76956 | 0.76956 | 0.76956 | 0.0 | 1.75 Output | 0.00058055 | 0.00058055 | 0.00058055 | 0.0 | 0.00 Modify | 0.022931 | 0.022931 | 0.022931 | 0.0 | 0.05 Other | | 1.944 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74666 ave 74666 max 74666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74666 Ave neighs/atom = 643.672 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 : 571356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571356 -200.35494 -200.35494 -14.421685 49.277878 -11.55082 -80.992112 -200.35494 0 571400 -200.35582 -200.35582 -0.99266804 4.857517 0.76880242 -8.6043235 -200.35582 0 571500 -200.35589 -200.35589 0.21129464 -0.53847084 0.97159485 0.2007599 -200.35589 0 571600 -200.35589 -200.35589 0.022514097 0.341571 -0.15287701 -0.1211517 -200.35589 0 571700 -200.35589 -200.35589 -0.27321744 -1.1857616 0.16997246 0.19613683 -200.35589 0 571800 -200.35589 -200.35589 0.059926547 0.050817823 0.089696607 0.039265212 -200.35589 0 571900 -200.35589 -200.35589 -0.012246569 -0.011247999 -0.012750685 -0.012741022 -200.35589 0 572000 -200.35589 -200.35589 0.01613512 0.016992211 0.0010088894 0.030404261 -200.35589 0 572100 -200.35589 -200.35589 -0.0020052427 -0.0021729616 -0.0026288735 -0.001213893 -200.35589 0 572183 -200.35589 -200.35589 -0.00016187779 -0.00010723881 -0.00021355528 -0.00016483927 -200.35589 0 Loop time of 34.3453 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 = -200.354937306 -200.355891874 -200.355891874 Force two-norm initial, final = 0.392137 1.21678e-06 Force max component initial, final = 0.328325 8.65687e-07 Final line search alpha, max atom move = 1 8.65687e-07 Iterations, force evaluations = 827 1653 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.192 | 31.192 | 31.192 | 0.0 | 90.82 Neigh | 1.0235 | 1.0235 | 1.0235 | 0.0 | 2.98 Comm | 0.6994 | 0.6994 | 0.6994 | 0.0 | 2.04 Output | 0.00042892 | 0.00042892 | 0.00042892 | 0.0 | 0.00 Modify | 0.0020204 | 0.0020204 | 0.0020204 | 0.0 | 0.01 Other | | 1.428 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74698 ave 74698 max 74698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74698 Ave neighs/atom = 643.948 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 : 572183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572183 -200.40298 -200.40298 -15.874784 54.289148 -13.0633 -88.850202 -200.40298 0 572200 -200.40394 -200.40394 -1.9105719 -3.2194696 -4.0615514 1.5493054 -200.40394 0 572300 -200.40411 -200.40411 1.2195412 1.7583495 3.7653219 -1.8650479 -200.40411 0 572400 -200.40415 -200.40415 -0.11719788 0.068654461 1.3866944 -1.8069425 -200.40415 0 572500 -200.40416 -200.40416 -0.74923006 -0.81501237 -0.70161398 -0.73106383 -200.40416 0 572600 -200.40416 -200.40416 0.064002185 0.030080387 0.077126714 0.084799455 -200.40416 0 572700 -200.40416 -200.40416 -0.077628294 -0.08136812 -0.14419859 -0.0073181748 -200.40416 0 572800 -200.40416 -200.40416 0.01086636 -0.00097512881 0.01252036 0.02105385 -200.40416 0 572900 -200.40416 -200.40416 0.00011041989 0.00031718938 -0.00035062495 0.00036469524 -200.40416 0 573000 -200.40416 -200.40416 -0.00021639303 0.00016252063 -8.5426827e-06 -0.00080315704 -200.40416 0 573100 -200.40416 -200.40416 -7.5576998e-05 -5.0974171e-05 -0.00010747721 -6.8279613e-05 -200.40416 0 573200 -200.40416 -200.40416 1.2500801e-07 1.6237844e-06 -2.5969496e-06 1.3481892e-06 -200.40416 0 573300 -200.40416 -200.40416 1.3336842e-09 2.6741026e-09 -2.2506485e-09 3.5775984e-09 -200.40416 0 573394 -200.40416 -200.40416 -4.6600814e-09 6.0946508e-10 -6.8188299e-09 -7.7708794e-09 -200.40416 0 Loop time of 53.0177 on 1 procs for 1211 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.402975243 -200.404160571 -200.404160571 Force two-norm initial, final = 0.430923 4.34669e-11 Force max component initial, final = 0.360129 3.15021e-11 Final line search alpha, max atom move = 1 3.15021e-11 Iterations, force evaluations = 1211 2422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.895 | 45.895 | 45.895 | 0.0 | 86.56 Neigh | 3.7501 | 3.7501 | 3.7501 | 0.0 | 7.07 Comm | 1.2041 | 1.2041 | 1.2041 | 0.0 | 2.27 Output | 0.00069976 | 0.00069976 | 0.00069976 | 0.0 | 0.00 Modify | 0.023485 | 0.023485 | 0.023485 | 0.0 | 0.04 Other | | 2.145 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74746 ave 74746 max 74746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74746 Ave neighs/atom = 644.362 Neighbor list builds = 334 Dangerous builds = 231 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 573394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573394 -200.45335 -200.45335 -16.189149 56.802391 -13.62236 -91.747479 -200.45335 0 573400 -200.45419 -200.45419 -12.188884 -13.178991 -3.1398802 -20.24778 -200.45419 0 573500 -200.45461 -200.45461 1.0129164 -3.7262491 1.1951363 5.569862 -200.45461 0 573600 -200.45464 -200.45464 -1.3262908 -1.3231014 -1.6506911 -1.0050798 -200.45464 0 573700 -200.45465 -200.45465 -0.61311196 -1.0528068 -0.35591484 -0.4306143 -200.45465 0 573800 -200.45465 -200.45465 -0.29428193 -0.58789605 0.07155545 -0.36650519 -200.45465 0 573900 -200.45465 -200.45465 -0.04874003 -0.053236743 -0.0088686941 -0.084114652 -200.45465 0 574000 -200.45465 -200.45465 0.047403979 0.047557099 0.05700874 0.037646097 -200.45465 0 574100 -200.45465 -200.45465 0.00030362024 0.00031010754 0.00031554891 0.00028520427 -200.45465 0 574132 -200.45465 -200.45465 -5.901145e-05 0.0003240449 -0.00041704201 -8.4037238e-05 -200.45465 0 Loop time of 32.8423 on 1 procs for 738 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 = -200.453350035 -200.454650199 -200.454650199 Force two-norm initial, final = 0.446614 3.18018e-06 Force max component initial, final = 0.371812 1.69006e-06 Final line search alpha, max atom move = 1 1.69006e-06 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.355 | 28.355 | 28.355 | 0.0 | 86.34 Neigh | 2.643 | 2.643 | 2.643 | 0.0 | 8.05 Comm | 0.64869 | 0.64869 | 0.64869 | 0.0 | 1.98 Output | 0.00048757 | 0.00048757 | 0.00048757 | 0.0 | 0.00 Modify | 0.001945 | 0.001945 | 0.001945 | 0.0 | 0.01 Other | | 1.193 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74766 ave 74766 max 74766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74766 Ave neighs/atom = 644.534 Neighbor list builds = 224 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 574132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574132 -200.50272 -200.50272 -16.121772 54.797309 -13.764937 -89.39769 -200.50272 0 574200 -200.50394 -200.50394 0.18265708 -0.25872149 -0.28042 1.0871127 -200.50394 0 574300 -200.50396 -200.50396 -0.24698079 -0.14274431 -0.33738517 -0.2608129 -200.50396 0 574400 -200.50397 -200.50397 -0.15210598 0.25613326 -0.069019289 -0.64343191 -200.50397 0 574500 -200.50397 -200.50397 -0.113282 -0.14143796 -0.18530967 -0.013098365 -200.50397 0 574600 -200.50397 -200.50397 -0.015407605 0.064603783 -0.18432333 0.073496736 -200.50397 0 574700 -200.50397 -200.50397 0.0024665414 0.025212828 0.0060324293 -0.023845633 -200.50397 0 574800 -200.50397 -200.50397 0.0096545802 -0.0068467052 0.052613174 -0.016802729 -200.50397 0 574900 -200.50397 -200.50397 4.8005846e-05 -1.138444e-05 -4.6751974e-05 0.00020215395 -200.50397 0 575000 -200.50397 -200.50397 7.4866258e-05 1.3427691e-05 -0.00037869227 0.00058986335 -200.50397 0 575100 -200.50397 -200.50397 6.0688526e-08 -1.0661737e-07 -1.1090627e-08 2.9977357e-07 -200.50397 0 575200 -200.50397 -200.50397 1.2523798e-08 4.641497e-09 2.0079463e-08 1.2850435e-08 -200.50397 0 575281 -200.50397 -200.50397 -1.7933362e-09 -4.1473234e-09 -2.6459149e-09 1.4132298e-09 -200.50397 0 Loop time of 47.2775 on 1 procs for 1149 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 = -200.502715934 -200.503971533 -200.503971533 Force two-norm initial, final = 0.434228 3.18801e-11 Force max component initial, final = 0.362231 1.67964e-11 Final line search alpha, max atom move = 1 1.67964e-11 Iterations, force evaluations = 1149 2298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.469 | 43.469 | 43.469 | 0.0 | 91.94 Neigh | 1.1925 | 1.1925 | 1.1925 | 0.0 | 2.52 Comm | 0.89604 | 0.89604 | 0.89604 | 0.0 | 1.90 Output | 0.00076818 | 0.00076818 | 0.00076818 | 0.0 | 0.00 Modify | 0.059987 | 0.059987 | 0.059987 | 0.0 | 0.13 Other | | 1.659 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74774 ave 74774 max 74774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74774 Ave neighs/atom = 644.603 Neighbor list builds = 104 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 : 575281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575281 -200.54726 -200.54726 -14.252184 49.445086 -12.533198 -79.66844 -200.54726 0 575300 -200.54809 -200.54809 0.66575095 -2.3667371 4.4295926 -0.065602625 -200.54809 0 575400 -200.54828 -200.54828 0.29825668 0.16050376 0.23017963 0.50408664 -200.54828 0 575500 -200.54829 -200.54829 0.21161412 0.39476815 -0.056703922 0.29677812 -200.54829 0 575600 -200.54829 -200.54829 0.23889223 0.41066311 0.20835108 0.097662516 -200.54829 0 575700 -200.54829 -200.54829 0.0099213246 -0.014954816 0.064543573 -0.019824783 -200.54829 0 575800 -200.54829 -200.54829 -0.0021675685 -0.0037250729 0.0058366114 -0.008614244 -200.54829 0 575900 -200.54829 -200.54829 -0.0010053279 -0.0020679288 -0.00073275229 -0.00021530263 -200.54829 0 575915 -200.54829 -200.54829 0.00027120177 5.602929e-05 0.00024069975 0.00051687627 -200.54829 0 Loop time of 26.7321 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 = -200.54726444 -200.548288435 -200.548288435 Force two-norm initial, final = 0.388412 3.67115e-06 Force max component initial, final = 0.322758 2.09437e-06 Final line search alpha, max atom move = 1 2.09437e-06 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.917 | 23.917 | 23.917 | 0.0 | 89.47 Neigh | 1.1052 | 1.1052 | 1.1052 | 0.0 | 4.13 Comm | 0.61571 | 0.61571 | 0.61571 | 0.0 | 2.30 Output | 0.00041389 | 0.00041389 | 0.00041389 | 0.0 | 0.00 Modify | 0.017987 | 0.017987 | 0.017987 | 0.0 | 0.07 Other | | 1.075 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74834 ave 74834 max 74834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74834 Ave neighs/atom = 645.121 Neighbor list builds = 98 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 : 575915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575915 -200.58298 -200.58298 -11.62427 39.711536 -10.825015 -63.75933 -200.58298 0 576000 -200.58363 -200.58363 -0.46683398 -2.0050892 -0.19052518 0.79511248 -200.58363 0 576100 -200.58364 -200.58364 0.14714597 0.20181482 0.5707734 -0.33115031 -200.58364 0 576200 -200.58364 -200.58364 0.24175225 -0.11072864 0.27311787 0.56286753 -200.58364 0 576300 -200.58365 -200.58365 0.89628504 1.1761609 1.2966997 0.21599461 -200.58365 0 576400 -200.58365 -200.58365 0.017660501 0.066667126 -0.058680462 0.044994841 -200.58365 0 576500 -200.58365 -200.58365 0.035478014 0.042834545 0.033337721 0.030261775 -200.58365 0 576600 -200.58365 -200.58365 0.0044057793 0.021075077 -0.0064319718 -0.0014257674 -200.58365 0 576700 -200.58365 -200.58365 6.8919132e-06 1.9640429e-05 -9.1254069e-05 9.228938e-05 -200.58365 0 576800 -200.58365 -200.58365 3.9928344e-07 7.212172e-07 -1.0052372e-07 5.7715683e-07 -200.58365 0 576900 -200.58365 -200.58365 -1.1131227e-09 2.3133561e-09 -4.4103381e-09 -1.2423862e-09 -200.58365 0 577000 -200.58365 -200.58365 2.2361921e-10 2.9275323e-09 -7.7155412e-09 5.4588666e-09 -200.58365 0 577100 -200.58365 -200.58365 1.7433655e-10 -4.842353e-10 2.611438e-11 9.8113056e-10 -200.58365 0 577106 -200.58365 -200.58365 3.7179098e-10 6.5095695e-10 2.8831271e-10 1.7610328e-10 -200.58365 0 Loop time of 48.7179 on 1 procs for 1191 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.582984697 -200.583650514 -200.583650514 Force two-norm initial, final = 0.31156 3.17693e-12 Force max component initial, final = 0.25827 2.63587e-12 Final line search alpha, max atom move = 1 2.63587e-12 Iterations, force evaluations = 1191 2382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.314 | 45.314 | 45.314 | 0.0 | 93.01 Neigh | 0.7765 | 0.7765 | 0.7765 | 0.0 | 1.59 Comm | 0.90818 | 0.90818 | 0.90818 | 0.0 | 1.86 Output | 0.00067353 | 0.00067353 | 0.00067353 | 0.0 | 0.00 Modify | 0.039851 | 0.039851 | 0.039851 | 0.0 | 0.08 Other | | 1.679 | | | 3.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74898 ave 74898 max 74898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74898 Ave neighs/atom = 645.672 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 : 577106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577106 -200.60622 -200.60622 -7.4960762 26.435099 -7.7637526 -41.159575 -200.60622 0 577200 -200.6065 -200.6065 1.3961368 1.6654003 2.553923 -0.03091276 -200.6065 0 577300 -200.60651 -200.60651 0.11771456 0.18404198 0.51199559 -0.34289388 -200.60651 0 577400 -200.60651 -200.60651 -0.18671704 -0.3999422 -0.2093483 0.049139369 -200.60651 0 577500 -200.60651 -200.60651 0.28007091 0.22408612 0.32072109 0.29540553 -200.60651 0 577600 -200.60651 -200.60651 0.0054284423 0.0027290835 0.01870637 -0.0051501262 -200.60651 0 577700 -200.60651 -200.60651 -0.024241534 -0.038572679 -0.0074566144 -0.026695308 -200.60651 0 577800 -200.60651 -200.60651 -5.6668182e-05 0.0012948879 -0.0028496845 0.001384792 -200.60651 0 577900 -200.60651 -200.60651 2.0582997e-05 6.4411099e-05 6.09492e-05 -6.3611309e-05 -200.60651 0 578000 -200.60651 -200.60651 -8.0781728e-06 -2.4084283e-05 2.1229341e-05 -2.1379577e-05 -200.60651 0 578100 -200.60651 -200.60651 8.0548458e-06 -1.231902e-05 2.4512866e-05 1.1970691e-05 -200.60651 0 578200 -200.60651 -200.60651 6.4915741e-08 1.2709025e-06 2.1161244e-06 -3.1922796e-06 -200.60651 0 578293 -200.60651 -200.60651 2.8177786e-09 7.0599864e-10 3.5297975e-09 4.2175397e-09 -200.60651 0 Loop time of 48.3883 on 1 procs for 1187 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.606219941 -200.60650789 -200.60650789 Force two-norm initial, final = 0.203352 2.71773e-11 Force max component initial, final = 0.166707 1.70838e-11 Final line search alpha, max atom move = 1 1.70838e-11 Iterations, force evaluations = 1187 2373 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.036 | 45.036 | 45.036 | 0.0 | 93.07 Neigh | 0.72494 | 0.72494 | 0.72494 | 0.0 | 1.50 Comm | 0.84068 | 0.84068 | 0.84068 | 0.0 | 1.74 Output | 0.00068521 | 0.00068521 | 0.00068521 | 0.0 | 0.00 Modify | 0.0031741 | 0.0031741 | 0.0031741 | 0.0 | 0.01 Other | | 1.783 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74882 ave 74882 max 74882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74882 Ave neighs/atom = 645.534 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 578293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578293 -200.61429 -200.61429 -2.5181686 10.757427 -3.9873046 -14.324628 -200.61429 0 578300 -200.61432 -200.61432 0.51764311 0.61205417 0.63648141 0.30439374 -200.61432 0 578400 -200.61434 -200.61434 0.035715063 -0.08524681 -0.21881184 0.41120385 -200.61434 0 578500 -200.61434 -200.61434 -0.046505145 0.012585786 -0.028135756 -0.12396547 -200.61434 0 578600 -200.61434 -200.61434 -0.0055125309 0.26189868 -0.029022687 -0.24941358 -200.61434 0 578700 -200.61434 -200.61434 0.0066417299 0.0085806086 -0.0041842764 0.015528857 -200.61434 0 578800 -200.61434 -200.61434 0.00010271718 0.00042162628 3.1070023e-05 -0.00014454478 -200.61434 0 578900 -200.61434 -200.61434 1.2479294e-06 9.6803997e-06 3.0020965e-06 -8.938708e-06 -200.61434 0 579000 -200.61434 -200.61434 6.4084247e-08 -9.8939907e-08 -3.2273635e-07 6.13929e-07 -200.61434 0 579100 -200.61434 -200.61434 4.7202404e-09 -1.0979461e-08 1.4678151e-08 1.0462031e-08 -200.61434 0 579200 -200.61434 -200.61434 -3.4328962e-09 -3.2676094e-09 6.6520807e-10 -7.6962874e-09 -200.61434 0 579274 -200.61434 -200.61434 1.0164108e-10 5.8151945e-11 4.0137619e-12 2.4275754e-10 -200.61434 0 Loop time of 39.596 on 1 procs for 981 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.614294508 -200.614339106 -200.614339106 Force two-norm initial, final = 0.0754635 1.40131e-12 Force max component initial, final = 0.0580146 9.83201e-13 Final line search alpha, max atom move = 1 9.83201e-13 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.879 | 36.879 | 36.879 | 0.0 | 93.14 Neigh | 0.25891 | 0.25891 | 0.25891 | 0.0 | 0.65 Comm | 0.74025 | 0.74025 | 0.74025 | 0.0 | 1.87 Output | 0.00061417 | 0.00061417 | 0.00061417 | 0.0 | 0.00 Modify | 0.022968 | 0.022968 | 0.022968 | 0.0 | 0.06 Other | | 1.694 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74870 ave 74870 max 74870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74870 Ave neighs/atom = 645.431 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 : 579274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579274 -200.60614 -200.60614 2.5817943 -7.013629 0.081175735 14.677836 -200.60614 0 579300 -200.60618 -200.60618 2.6387816 3.338682 -0.051251829 4.6289146 -200.60618 0 579400 -200.60618 -200.60618 -0.21184804 -0.2903476 -0.31459243 -0.030604107 -200.60618 0 579500 -200.60618 -200.60618 -0.12367822 -0.27128936 0.18551601 -0.28526131 -200.60618 0 579600 -200.60618 -200.60618 -0.11417959 0.14837375 -0.31565831 -0.1752542 -200.60618 0 579700 -200.60618 -200.60618 0.028669333 -0.0013823131 0.13813669 -0.050746382 -200.60618 0 579800 -200.60618 -200.60618 0.0012742318 0.012030036 -0.0025911305 -0.0056162104 -200.60618 0 579900 -200.60618 -200.60618 0.0011817239 0.002855691 0.0010582946 -0.00036881378 -200.60618 0 579956 -200.60618 -200.60618 0.00016357756 0.0015317938 -7.3725849e-05 -0.00096733531 -200.60618 0 Loop time of 27.4416 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 = -200.606135959 -200.606181304 -200.606181304 Force two-norm initial, final = 0.067259 8.89641e-06 Force max component initial, final = 0.0594438 6.20405e-06 Final line search alpha, max atom move = 1 6.20405e-06 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.753 | 25.753 | 25.753 | 0.0 | 93.85 Neigh | 0.10099 | 0.10099 | 0.10099 | 0.0 | 0.37 Comm | 0.49447 | 0.49447 | 0.49447 | 0.0 | 1.80 Output | 0.00040412 | 0.00040412 | 0.00040412 | 0.0 | 0.00 Modify | 0.0016863 | 0.0016863 | 0.0016863 | 0.0 | 0.01 Other | | 1.091 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74906 ave 74906 max 74906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74906 Ave neighs/atom = 645.741 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 : 579956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579956 -200.58254 -200.58254 7.6571492 -23.490955 4.1159122 42.346491 -200.58254 0 580000 -200.58282 -200.58282 0.79926625 0.87602527 -0.024952896 1.5467264 -200.58282 0 580100 -200.58284 -200.58284 -0.45059801 -0.54734765 -0.89175674 0.087310363 -200.58284 0 580200 -200.58284 -200.58284 0.47716652 0.71408596 0.47835229 0.23906131 -200.58284 0 580300 -200.58284 -200.58284 -0.15211218 -0.34328358 -0.023430662 -0.089622295 -200.58284 0 580400 -200.58284 -200.58284 0.05693354 0.16481497 -0.013012262 0.018997914 -200.58284 0 580500 -200.58284 -200.58284 0.0012476937 0.0053698973 -0.0043527064 0.0027258902 -200.58284 0 580600 -200.58284 -200.58284 -1.4936549e-05 -0.0024996648 0.0020545006 0.00040035461 -200.58284 0 580700 -200.58284 -200.58284 3.798666e-06 0.00028367534 -0.00023721628 -3.5063056e-05 -200.58284 0 580800 -200.58284 -200.58284 6.3254297e-06 0.00010800786 1.80056e-05 -0.00010703717 -200.58284 0 580900 -200.58284 -200.58284 -5.6093919e-07 1.5625676e-07 1.4034555e-07 -1.9794199e-06 -200.58284 0 581000 -200.58284 -200.58284 -3.5079273e-09 -1.8376339e-08 6.8534895e-09 9.9906797e-10 -200.58284 0 581100 -200.58284 -200.58284 2.3084551e-09 -7.9128073e-09 6.2351584e-09 8.6030142e-09 -200.58284 0 581157 -200.58284 -200.58284 -3.174448e-10 -2.2239513e-10 -4.2270867e-10 -3.0723058e-10 -200.58284 0 Loop time of 48.9024 on 1 procs for 1201 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.582541185 -200.58284064 -200.58284064 Force two-norm initial, final = 0.199877 2.58871e-12 Force max component initial, final = 0.171503 1.71199e-12 Final line search alpha, max atom move = 1 1.71199e-12 Iterations, force evaluations = 1201 2402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.567 | 45.567 | 45.567 | 0.0 | 93.18 Neigh | 0.62615 | 0.62615 | 0.62615 | 0.0 | 1.28 Comm | 0.78083 | 0.78083 | 0.78083 | 0.0 | 1.60 Output | 0.00070691 | 0.00070691 | 0.00070691 | 0.0 | 0.00 Modify | 0.0030665 | 0.0030665 | 0.0030665 | 0.0 | 0.01 Other | | 1.925 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74882 ave 74882 max 74882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74882 Ave neighs/atom = 645.534 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 581157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581157 -200.54599 -200.54599 11.8729 -38.452126 7.4596605 66.611164 -200.54599 0 581200 -200.54665 -200.54665 -0.1818734 -0.28166715 -0.85530125 0.59134821 -200.54665 0 581300 -200.54669 -200.54669 0.11716447 1.183714 -0.3960897 -0.43613086 -200.54669 0 581400 -200.5467 -200.5467 0.066680784 -0.03690638 -0.38762317 0.6245719 -200.5467 0 581500 -200.5467 -200.5467 -0.02991554 -0.073399295 0.061610973 -0.077958298 -200.5467 0 581600 -200.5467 -200.5467 0.026260357 0.043164796 0.011452076 0.024164198 -200.5467 0 581700 -200.5467 -200.5467 0.0001051107 0.0059135787 -0.0012315854 -0.0043666611 -200.5467 0 581750 -200.5467 -200.5467 -0.0014301905 -0.0063954709 0.0068064617 -0.0047015622 -200.5467 0 Loop time of 24.8581 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 = -200.545994359 -200.546701063 -200.546701063 Force two-norm initial, final = 0.317546 4.75958e-05 Force max component initial, final = 0.269793 2.75685e-05 Final line search alpha, max atom move = 1 2.75685e-05 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.319 | 22.319 | 22.319 | 0.0 | 89.79 Neigh | 0.92188 | 0.92188 | 0.92188 | 0.0 | 3.71 Comm | 0.57213 | 0.57213 | 0.57213 | 0.0 | 2.30 Output | 0.00036407 | 0.00036407 | 0.00036407 | 0.0 | 0.00 Modify | 0.0015535 | 0.0015535 | 0.0015535 | 0.0 | 0.01 Other | | 1.043 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74862 ave 74862 max 74862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74862 Ave neighs/atom = 645.362 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 : 581750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581750 -200.50015 -200.50015 15.214336 -49.256841 10.070799 84.82905 -200.50015 0 581800 -200.50122 -200.50122 5.4283266 1.591454 -1.6487947 16.342321 -200.50122 0 581900 -200.50126 -200.50126 0.10384344 -0.046833897 0.052953751 0.30541046 -200.50126 0 582000 -200.50126 -200.50126 -0.33289262 -0.2034709 -0.063897092 -0.73130988 -200.50126 0 582100 -200.50126 -200.50126 -0.041650904 0.066238961 0.1851219 -0.37631357 -200.50126 0 582200 -200.50126 -200.50126 0.045702855 0.072127234 0.080490245 -0.015508913 -200.50126 0 582300 -200.50126 -200.50126 0.0068176528 0.0086181553 -0.0065216785 0.018356481 -200.50126 0 582400 -200.50126 -200.50126 0.00068043952 -0.00098081821 0.00067218611 0.0023499507 -200.50126 0 582500 -200.50126 -200.50126 -0.00022306454 -0.00039656202 -0.00031793773 4.5306136e-05 -200.50126 0 582600 -200.50126 -200.50126 4.8221766e-09 6.9464972e-09 2.6887336e-09 4.8312989e-09 -200.50126 0 582700 -200.50126 -200.50126 -6.2495131e-09 -8.0011703e-09 -8.5135266e-09 -2.2338423e-09 -200.50126 0 582761 -200.50126 -200.50126 8.3252448e-09 -7.3212893e-09 4.9525538e-09 2.734447e-08 -200.50126 0 Loop time of 41.6406 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 = -200.500153604 -200.501261488 -200.501261488 Force two-norm initial, final = 0.405144 1.25651e-10 Force max component initial, final = 0.343619 1.10745e-10 Final line search alpha, max atom move = 1 1.10745e-10 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.346 | 38.346 | 38.346 | 0.0 | 92.09 Neigh | 1.0069 | 1.0069 | 1.0069 | 0.0 | 2.42 Comm | 0.55323 | 0.55323 | 0.55323 | 0.0 | 1.33 Output | 0.00061226 | 0.00061226 | 0.00061226 | 0.0 | 0.00 Modify | 0.002569 | 0.002569 | 0.002569 | 0.0 | 0.01 Other | | 1.731 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74754 ave 74754 max 74754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74754 Ave neighs/atom = 644.431 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 : 582761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582761 -200.44907 -200.44907 17.2439 -56.047782 11.591155 96.188328 -200.44907 0 582800 -200.45033 -200.45033 -1.0449051 -1.1989483 -1.1080101 -0.82775697 -200.45033 0 582900 -200.45045 -200.45045 0.062456159 0.072592351 0.12560477 -0.010828648 -200.45045 0 583000 -200.45045 -200.45045 0.058422418 0.0033866999 0.52910799 -0.35722744 -200.45045 0 583100 -200.45045 -200.45045 -0.0010511164 -0.0010075283 0.0015307443 -0.0036765651 -200.45045 0 583200 -200.45045 -200.45045 0.0034562149 -0.0002704877 0.0045764476 0.0060626849 -200.45045 0 583300 -200.45045 -200.45045 -0.00066778875 -0.0010454711 -0.00060740712 -0.00035048804 -200.45045 0 583400 -200.45045 -200.45045 0.00058160068 0.0012807014 3.0848718e-05 0.00043325192 -200.45045 0 583500 -200.45045 -200.45045 -2.1152162e-05 -1.4362653e-05 -2.7942622e-05 -2.1151211e-05 -200.45045 0 583600 -200.45045 -200.45045 -9.8558253e-07 -1.1482801e-06 -2.7088661e-07 -1.5375809e-06 -200.45045 0 583700 -200.45045 -200.45045 -9.9859429e-09 -1.4298377e-07 2.0565965e-09 1.1096934e-07 -200.45045 0 583752 -200.45045 -200.45045 -1.1933086e-07 -1.0225725e-07 -8.1389664e-08 -1.7434566e-07 -200.45045 0 Loop time of 40.5559 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 = -200.449074146 -200.450452726 -200.450452726 Force two-norm initial, final = 0.459797 8.86309e-10 Force max component initial, final = 0.389687 7.06192e-10 Final line search alpha, max atom move = 1 7.06192e-10 Iterations, force evaluations = 991 1981 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.738 | 37.738 | 37.738 | 0.0 | 93.05 Neigh | 0.74386 | 0.74386 | 0.74386 | 0.0 | 1.83 Comm | 0.62135 | 0.62135 | 0.62135 | 0.0 | 1.53 Output | 0.00054598 | 0.00054598 | 0.00054598 | 0.0 | 0.00 Modify | 0.0026317 | 0.0026317 | 0.0026317 | 0.0 | 0.01 Other | | 1.449 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74750 ave 74750 max 74750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74750 Ave neighs/atom = 644.397 Neighbor list builds = 68 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 583752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583752 -200.39671 -200.39671 18.046876 -58.449659 12.401826 100.18846 -200.39671 0 583800 -200.3981 -200.3981 -0.96324511 -3.0747732 0.1572869 0.027751012 -200.3981 0 583900 -200.39816 -200.39816 -0.25025231 0.092702174 -0.9484488 0.10498969 -200.39816 0 584000 -200.39816 -200.39816 0.05189778 0.0006361918 0.057584082 0.097473065 -200.39816 0 584100 -200.39817 -200.39817 -0.02517387 -0.023891047 -0.015441494 -0.03618907 -200.39817 0 584200 -200.39817 -200.39817 0.15506453 0.13298943 0.15387694 0.17832723 -200.39817 0 584300 -200.39817 -200.39817 -0.0025467911 0.0020395905 -0.004464906 -0.0052150579 -200.39817 0 584400 -200.39817 -200.39817 0.00039691863 0.00077974923 0.00016067559 0.00025033106 -200.39817 0 584500 -200.39817 -200.39817 -0.00070916713 0.00021424833 -0.0011489846 -0.0011927651 -200.39817 0 584600 -200.39817 -200.39817 -0.000148428 -0.00011084514 -0.00012798336 -0.00020645549 -200.39817 0 584700 -200.39817 -200.39817 1.3111954e-06 1.3086198e-06 -1.2557085e-06 3.8806749e-06 -200.39817 0 584800 -200.39817 -200.39817 -1.0503826e-07 -5.3176347e-07 3.4451309e-07 -1.278644e-07 -200.39817 0 584847 -200.39817 -200.39817 8.8374064e-07 5.9497766e-07 1.2012807e-06 8.5496359e-07 -200.39817 0 Loop time of 44.8211 on 1 procs for 1095 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.39671059 -200.39816512 -200.39816512 Force two-norm initial, final = 0.47917 6.49565e-09 Force max component initial, final = 0.40596 4.86773e-09 Final line search alpha, max atom move = 1 4.86773e-09 Iterations, force evaluations = 1095 2190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.445 | 41.445 | 41.445 | 0.0 | 92.47 Neigh | 0.85245 | 0.85245 | 0.85245 | 0.0 | 1.90 Comm | 0.6058 | 0.6058 | 0.6058 | 0.0 | 1.35 Output | 0.0006845 | 0.0006845 | 0.0006845 | 0.0 | 0.00 Modify | 0.019014 | 0.019014 | 0.019014 | 0.0 | 0.04 Other | | 1.898 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74742 ave 74742 max 74742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74742 Ave neighs/atom = 644.328 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 : 584847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584847 -200.34649 -200.34649 17.23556 -57.416253 11.920996 97.201938 -200.34649 0 584900 -200.3477 -200.3477 -1.5880033 -1.4394898 -1.9526733 -1.3718468 -200.3477 0 585000 -200.34783 -200.34783 0.011028491 0.041278661 -0.43553538 0.42734219 -200.34783 0 585100 -200.34783 -200.34783 -0.12299327 -0.27773839 -0.099472769 0.0082313525 -200.34783 0 585200 -200.34783 -200.34783 -0.17115194 0.29314257 0.56457978 -1.3711782 -200.34783 0 585300 -200.34783 -200.34783 0.034953051 -0.0029917688 0.03513174 0.072719183 -200.34783 0 585400 -200.34783 -200.34783 -0.011068894 -0.0022132005 -0.0045890967 -0.026404384 -200.34783 0 585500 -200.34783 -200.34783 0.00014127503 -0.00062229744 -0.00011602757 0.0011621501 -200.34783 0 585600 -200.34783 -200.34783 -3.9909462e-05 -0.00013050558 -0.00057438711 0.0005851643 -200.34783 0 585609 -200.34783 -200.34783 7.7501268e-07 -2.2632002e-06 1.4512409e-06 3.1369973e-06 -200.34783 0 Loop time of 31.6102 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 = linesearch alpha is zero Energy initial, next-to-last, final = -200.346491717 -200.347829458 -200.347829458 Force two-norm initial, final = 0.466271 6.14412e-07 Force max component initial, final = 0.393927 1.43883e-07 Final line search alpha, max atom move = 0.5 7.19413e-08 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.822 | 28.822 | 28.822 | 0.0 | 91.18 Neigh | 0.95734 | 0.95734 | 0.95734 | 0.0 | 3.03 Comm | 0.63611 | 0.63611 | 0.63611 | 0.0 | 2.01 Output | 0.00046659 | 0.00046659 | 0.00046659 | 0.0 | 0.00 Modify | 0.022302 | 0.022302 | 0.022302 | 0.0 | 0.07 Other | | 1.172 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74758 ave 74758 max 74758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74758 Ave neighs/atom = 644.466 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 : 585609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585609 -200.30121 -200.30121 15.856013 -52.072115 11.067037 88.573117 -200.30121 0 585700 -200.30228 -200.30228 0.035154958 -0.033738299 -0.7309574 0.87016057 -200.30228 0 585800 -200.3023 -200.3023 -0.062549517 0.0021568065 -0.095963721 -0.093841638 -200.3023 0 585900 -200.3023 -200.3023 0.019567081 0.10807127 0.20156273 -0.25093276 -200.3023 0 586000 -200.3023 -200.3023 0.013734025 0.039021856 0.024423858 -0.022243641 -200.3023 0 586100 -200.3023 -200.3023 -0.059847463 -0.06896867 -0.095862448 -0.014711271 -200.3023 0 586200 -200.3023 -200.3023 0.028211951 -0.00051081916 0.015918947 0.069227724 -200.3023 0 586300 -200.3023 -200.3023 0.010677239 0.0025595974 0.00070357311 0.028768546 -200.3023 0 586400 -200.3023 -200.3023 -0.02064262 -0.013949444 -0.025296933 -0.022681482 -200.3023 0 586500 -200.3023 -200.3023 0.0019512579 0.0096949812 0.0069680096 -0.010809217 -200.3023 0 586600 -200.3023 -200.3023 -0.0048255874 -0.0033025533 -0.0032874292 -0.0078867797 -200.3023 0 586700 -200.3023 -200.3023 -0.0010261016 -0.01256167 0.0028865019 0.0065968635 -200.3023 0 586800 -200.3023 -200.3023 -0.004612475 -0.0089901684 -0.0046228399 -0.00022441669 -200.3023 0 586900 -200.3023 -200.3023 0.00062061892 0.0023721379 0.00082006331 -0.0013303445 -200.3023 0 587000 -200.3023 -200.3023 0.0031973136 0.0037653769 0.0021882876 0.0036382764 -200.3023 0 587100 -200.3023 -200.3023 0.00019607552 0.00010266982 0.00030209439 0.00018346235 -200.3023 0 587200 -200.3023 -200.3023 0.00068919297 -0.00024767386 0.0011676486 0.0011476042 -200.3023 0 587300 -200.3023 -200.3023 3.0469489e-05 -5.4151203e-05 4.5733023e-05 9.9826649e-05 -200.3023 0 587400 -200.3023 -200.3023 -0.00016384788 -0.00012118584 -0.00016800891 -0.00020234889 -200.3023 0 587500 -200.3023 -200.3023 4.4614846e-07 4.4525232e-07 9.0833167e-07 -1.513861e-08 -200.3023 0 587520 -200.3023 -200.3023 -7.199584e-07 -3.1057259e-07 -7.7896413e-07 -1.0703385e-06 -200.3023 0 Loop time of 77.5564 on 1 procs for 1911 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.301205619 -200.302296368 -200.302296368 Force two-norm initial, final = 0.424461 8.12865e-09 Force max component initial, final = 0.359018 4.33782e-09 Final line search alpha, max atom move = 1 4.33782e-09 Iterations, force evaluations = 1911 3821 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.278 | 72.278 | 72.278 | 0.0 | 93.19 Neigh | 1.001 | 1.001 | 1.001 | 0.0 | 1.29 Comm | 1.066 | 1.066 | 1.066 | 0.0 | 1.37 Output | 0.0011492 | 0.0011492 | 0.0011492 | 0.0 | 0.00 Modify | 0.02512 | 0.02512 | 0.02512 | 0.0 | 0.03 Other | | 3.185 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74714 ave 74714 max 74714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74714 Ave neighs/atom = 644.086 Neighbor list builds = 90 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 587520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587520 -200.26305 -200.26305 13.195857 -44.544792 9.3100249 74.822337 -200.26305 0 587600 -200.26379 -200.26379 0.74453492 -0.80699436 -1.9748612 5.0154603 -200.26379 0 587700 -200.26382 -200.26382 -0.39186519 -0.24176696 -0.31412715 -0.61970148 -200.26382 0 587800 -200.26382 -200.26382 -0.21843816 -0.075299499 -0.065146464 -0.51486853 -200.26382 0 587900 -200.26382 -200.26382 -0.0057650587 0.059903233 -0.15577125 0.078572838 -200.26382 0 588000 -200.26382 -200.26382 0.012983224 0.051929475 -0.050055502 0.037075699 -200.26382 0 588100 -200.26382 -200.26382 -0.05221701 -0.038655664 -0.10787755 -0.010117811 -200.26382 0 588200 -200.26382 -200.26382 -0.01887641 -0.0075355274 -0.051575341 0.0024816371 -200.26382 0 588300 -200.26382 -200.26382 -0.01958981 0.016028958 -0.07807842 0.0032800315 -200.26382 0 588400 -200.26382 -200.26382 0.035598446 0.021590354 0.027590724 0.057614259 -200.26382 0 588500 -200.26382 -200.26382 0.0077573743 0.011184079 0.010663158 0.0014248863 -200.26382 0 588600 -200.26382 -200.26382 0.0013502349 -0.0022905331 -0.00793759 0.014278828 -200.26382 0 588602 -200.26382 -200.26382 -0.001510069 0.00031096204 -0.00079453849 -0.0040466306 -200.26382 0 Loop time of 44.8031 on 1 procs for 1082 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.263049429 -200.263824222 -200.263824222 Force two-norm initial, final = 0.359728 1.74389e-05 Force max component initial, final = 0.303328 1.64029e-05 Final line search alpha, max atom move = 1 1.64029e-05 Iterations, force evaluations = 1082 2164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.931 | 40.931 | 40.931 | 0.0 | 91.36 Neigh | 1.2877 | 1.2877 | 1.2877 | 0.0 | 2.87 Comm | 0.75184 | 0.75184 | 0.75184 | 0.0 | 1.68 Output | 0.00064278 | 0.00064278 | 0.00064278 | 0.0 | 0.00 Modify | 0.023035 | 0.023035 | 0.023035 | 0.0 | 0.05 Other | | 1.809 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74850 ave 74850 max 74850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74850 Ave neighs/atom = 645.259 Neighbor list builds = 113 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 : 588602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588602 -200.23361 -200.23361 10.201933 -34.442823 7.2153113 57.833311 -200.23361 0 588700 -200.23406 -200.23406 0.97764957 1.3695885 2.1362136 -0.57285339 -200.23406 0 588800 -200.23407 -200.23407 0.26304707 -0.33346236 0.56463679 0.55796678 -200.23407 0 588900 -200.23407 -200.23407 0.12335655 0.38498825 0.32062382 -0.33554241 -200.23407 0 589000 -200.23407 -200.23407 -0.42017622 -0.32141289 0.0068316554 -0.94594741 -200.23407 0 589100 -200.23407 -200.23407 -0.010617497 -0.026217559 -0.02811377 0.022478837 -200.23407 0 589200 -200.23407 -200.23407 -0.0089441363 -0.019621452 -0.01355559 0.0063446337 -200.23407 0 589300 -200.23407 -200.23407 -0.0015380911 -0.00099229649 -0.00072035067 -0.0029016262 -200.23407 0 589357 -200.23407 -200.23407 -3.7264049e-05 -0.00015676471 -5.2490197e-05 9.7462756e-05 -200.23407 0 Loop time of 31.3698 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 = -200.2336087 -200.234070853 -200.234070853 Force two-norm initial, final = 0.278121 2.55519e-06 Force max component initial, final = 0.234485 8.78374e-07 Final line search alpha, max atom move = 1 8.78374e-07 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.637 | 28.637 | 28.637 | 0.0 | 91.29 Neigh | 0.95385 | 0.95385 | 0.95385 | 0.0 | 3.04 Comm | 0.47612 | 0.47612 | 0.47612 | 0.0 | 1.52 Output | 0.00040364 | 0.00040364 | 0.00040364 | 0.0 | 0.00 Modify | 0.0018873 | 0.0018873 | 0.0018873 | 0.0 | 0.01 Other | | 1.301 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74850 ave 74850 max 74850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74850 Ave neighs/atom = 645.259 Neighbor list builds = 84 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 589357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589357 -200.21398 -200.21398 7.0377227 -22.897147 4.8336952 39.17662 -200.21398 0 589400 -200.21417 -200.21417 0.92140225 1.6615647 1.3116071 -0.20896508 -200.21417 0 589500 -200.21419 -200.21419 0.031751977 0.043898938 -0.078555716 0.12991271 -200.21419 0 589600 -200.21419 -200.21419 0.15539889 -0.080818227 0.25308091 0.29393397 -200.21419 0 589700 -200.21419 -200.21419 0.061550652 -0.051903468 0.11961955 0.11693587 -200.21419 0 589800 -200.21419 -200.21419 0.14572981 0.21030443 -0.019475923 0.24636092 -200.21419 0 589900 -200.21419 -200.21419 0.02288892 0.019588146 0.06668441 -0.017605798 -200.21419 0 590000 -200.21419 -200.21419 -0.0019083353 -0.0033025253 -0.0027451591 0.00032267851 -200.21419 0 590034 -200.21419 -200.21419 0.00014242589 -0.00067190694 9.4010693e-05 0.0010051739 -200.21419 0 Loop time of 27.7551 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 = -200.213981471 -200.214191 -200.214191 Force two-norm initial, final = 0.187472 8.02589e-06 Force max component initial, final = 0.158858 4.07567e-06 Final line search alpha, max atom move = 1 4.07567e-06 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.641 | 25.641 | 25.641 | 0.0 | 92.38 Neigh | 0.50898 | 0.50898 | 0.50898 | 0.0 | 1.83 Comm | 0.55621 | 0.55621 | 0.55621 | 0.0 | 2.00 Output | 0.00041795 | 0.00041795 | 0.00041795 | 0.0 | 0.00 Modify | 0.0017009 | 0.0017009 | 0.0017009 | 0.0 | 0.01 Other | | 1.046 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9574 ave 9574 max 9574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75042 ave 75042 max 75042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75042 Ave neighs/atom = 646.914 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 : 590034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590034 -200.20483 -200.20483 3.016056 -11.009495 2.0594891 17.998174 -200.20483 0 590100 -200.20488 -200.20488 0.044820534 0.077072677 -0.061894189 0.11928311 -200.20488 0 590200 -200.20488 -200.20488 -0.0033049327 0.045108989 -0.030358035 -0.024665753 -200.20488 0 590300 -200.20488 -200.20488 0.027407595 0.054875287 -0.043556665 0.070904161 -200.20488 0 590400 -200.20488 -200.20488 0.10319362 0.058856346 0.15979385 0.09093065 -200.20488 0 590500 -200.20488 -200.20488 -0.033403833 -0.013651916 -0.04271506 -0.043844522 -200.20488 0 590600 -200.20488 -200.20488 0.020538835 0.033900053 0.027380751 0.00033569996 -200.20488 0 590700 -200.20488 -200.20488 5.1031194e-06 -0.00017216467 -0.00045830631 0.00064578034 -200.20488 0 590748 -200.20488 -200.20488 0.00053951712 -0.00035707899 -0.0025728299 0.0045484603 -200.20488 0 Loop time of 28.829 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 = -200.204834376 -200.204883234 -200.204883234 Force two-norm initial, final = 0.0871923 2.12665e-05 Force max component initial, final = 0.0729865 1.84445e-05 Final line search alpha, max atom move = 1 1.84445e-05 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.979 | 26.979 | 26.979 | 0.0 | 93.58 Neigh | 0.23035 | 0.23035 | 0.23035 | 0.0 | 0.80 Comm | 0.41375 | 0.41375 | 0.41375 | 0.0 | 1.44 Output | 0.00043416 | 0.00043416 | 0.00043416 | 0.0 | 0.00 Modify | 0.022098 | 0.022098 | 0.022098 | 0.0 | 0.08 Other | | 1.183 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9585 ave 9585 max 9585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75030 ave 75030 max 75030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75030 Ave neighs/atom = 646.81 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 590748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590748 -200.20647 -200.20647 -0.6225044 1.7652412 -0.33392564 -3.2988288 -200.20647 0 590800 -200.20647 -200.20647 -0.13860007 -0.050162914 -0.11077936 -0.25485793 -200.20647 0 590900 -200.20647 -200.20647 0.11291629 0.40011787 0.047878871 -0.10924787 -200.20647 0 591000 -200.20647 -200.20647 -0.030708492 -0.042988802 0.039281232 -0.088417906 -200.20647 0 591100 -200.20647 -200.20647 -0.0126261 -0.019837322 -0.012590221 -0.0054507577 -200.20647 0 591200 -200.20647 -200.20647 0.0013811179 0.003458758 0.034330839 -0.033646243 -200.20647 0 591300 -200.20647 -200.20647 0.0067037036 0.010945758 -0.033109308 0.04227466 -200.20647 0 591400 -200.20647 -200.20647 -0.017106495 -0.015115902 -0.027314988 -0.0088885943 -200.20647 0 591500 -200.20647 -200.20647 -0.016484961 -0.031269281 0.0033672988 -0.021552902 -200.20647 0 591576 -200.20647 -200.20647 0.00064471371 0.0010728909 0.0017439217 -0.00088267146 -200.20647 0 Loop time of 33.26 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 = -200.206465649 -200.206471415 -200.206471415 Force two-norm initial, final = 0.0160641 9.0913e-06 Force max component initial, final = 0.0133779 7.07219e-06 Final line search alpha, max atom move = 1 7.07219e-06 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.256 | 31.256 | 31.256 | 0.0 | 93.98 Neigh | 0.089135 | 0.089135 | 0.089135 | 0.0 | 0.27 Comm | 0.59131 | 0.59131 | 0.59131 | 0.0 | 1.78 Output | 0.00048304 | 0.00048304 | 0.00048304 | 0.0 | 0.00 Modify | 0.0021155 | 0.0021155 | 0.0021155 | 0.0 | 0.01 Other | | 1.32 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74998 ave 74998 max 74998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74998 Ave neighs/atom = 646.534 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 : 591576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591576 -200.21882 -200.21882 -4.1741099 14.24941 -2.9187219 -23.853017 -200.21882 0 591600 -200.21889 -200.21889 1.6222936 3.5568562 -0.87311183 2.1831365 -200.21889 0 591700 -200.2189 -200.2189 0.17573419 0.17035779 0.05456143 0.30228337 -200.2189 0 591800 -200.2189 -200.2189 -0.01360611 -0.072043046 0.39710108 -0.36587636 -200.2189 0 591900 -200.2189 -200.2189 -0.041093855 -0.17663044 0.17271542 -0.11936654 -200.2189 0 592000 -200.2189 -200.2189 0.048969626 0.033594803 0.030291445 0.08302263 -200.2189 0 592100 -200.2189 -200.2189 -0.029787299 -0.006078213 -0.052229818 -0.031053866 -200.2189 0 592200 -200.2189 -200.2189 -0.017635237 -0.0001624985 -0.02436345 -0.028379761 -200.2189 0 592300 -200.2189 -200.2189 0.0033813713 0.0036498562 0.0012735334 0.0052207244 -200.2189 0 592400 -200.2189 -200.2189 0.010967182 -0.0015536803 0.011775409 0.022679819 -200.2189 0 592500 -200.2189 -200.2189 0.0021518264 0.0034697856 0.011123145 -0.0081374512 -200.2189 0 592600 -200.2189 -200.2189 0.0015354472 -0.00068030852 -0.0017992064 0.0070858564 -200.2189 0 592604 -200.2189 -200.2189 -2.8485255e-05 -0.0012104248 -0.00038639314 0.0015113622 -200.2189 0 Loop time of 41.5822 on 1 procs for 1028 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.218817532 -200.218900321 -200.218900321 Force two-norm initial, final = 0.114847 9.81753e-06 Force max component initial, final = 0.0967318 6.12928e-06 Final line search alpha, max atom move = 1 6.12928e-06 Iterations, force evaluations = 1028 2056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.794 | 38.794 | 38.794 | 0.0 | 93.29 Neigh | 0.36752 | 0.36752 | 0.36752 | 0.0 | 0.88 Comm | 0.51853 | 0.51853 | 0.51853 | 0.0 | 1.25 Output | 0.020956 | 0.020956 | 0.020956 | 0.0 | 0.05 Modify | 0.00264 | 0.00264 | 0.00264 | 0.0 | 0.01 Other | | 1.879 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74882 ave 74882 max 74882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74882 Ave neighs/atom = 645.534 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 : 592604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592604 -200.24147 -200.24147 -8.1540717 25.438442 -5.6662518 -44.234406 -200.24147 0 592700 -200.24172 -200.24172 0.54767323 -0.67662507 1.5179162 0.80172856 -200.24172 0 592800 -200.24174 -200.24174 0.30928978 0.24149901 -0.035779841 0.72215017 -200.24174 0 592900 -200.24174 -200.24174 -0.038411805 0.104859 0.14651594 -0.36661036 -200.24174 0 593000 -200.24174 -200.24174 -0.01087258 -0.020100987 -0.017241991 0.0047252392 -200.24174 0 593100 -200.24174 -200.24174 -0.059104967 -0.098857722 -0.041519277 -0.036937902 -200.24174 0 593200 -200.24174 -200.24174 -0.038570337 -0.067723225 -0.04013608 -0.0078517058 -200.24174 0 593300 -200.24174 -200.24174 -0.014002488 -0.066990108 -0.031054253 0.056036895 -200.24174 0 593400 -200.24174 -200.24174 -0.0018988195 -0.010732847 -0.012845042 0.017881431 -200.24174 0 593500 -200.24174 -200.24174 0.021081646 0.019327556 0.022690084 0.0212273 -200.24174 0 593600 -200.24174 -200.24174 0.0073309571 0.0019545433 0.0030451556 0.016993172 -200.24174 0 593700 -200.24174 -200.24174 -0.0019415934 -0.0024214254 -0.0026897801 -0.00071357462 -200.24174 0 593800 -200.24174 -200.24174 0.00075299445 0.00094506953 0.00079498881 0.00051892503 -200.24174 0 593883 -200.24174 -200.24174 -0.0010137321 -0.00045088202 -0.0014859558 -0.0011043584 -200.24174 0 Loop time of 52.3599 on 1 procs for 1279 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.241469816 -200.241740973 -200.241740973 Force two-norm initial, final = 0.210906 7.73651e-06 Force max component initial, final = 0.179377 6.02557e-06 Final line search alpha, max atom move = 1 6.02557e-06 Iterations, force evaluations = 1279 2558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.271 | 48.271 | 48.271 | 0.0 | 92.19 Neigh | 0.95341 | 0.95341 | 0.95341 | 0.0 | 1.82 Comm | 0.80568 | 0.80568 | 0.80568 | 0.0 | 1.54 Output | 0.021016 | 0.021016 | 0.021016 | 0.0 | 0.04 Modify | 0.0033412 | 0.0033412 | 0.0033412 | 0.0 | 0.01 Other | | 2.306 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9574 ave 9574 max 9574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74822 ave 74822 max 74822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74822 Ave neighs/atom = 645.017 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 : 593883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593883 -200.27364 -200.27364 -10.774986 36.62575 -7.600577 -61.350132 -200.27364 0 593900 -200.27408 -200.27408 2.4716194 -2.785812 11.074046 -0.8733759 -200.27408 0 594000 -200.27417 -200.27417 -1.0395451 -0.89193989 -1.1756284 -1.051067 -200.27417 0 594100 -200.27418 -200.27418 0.02511795 -0.035542596 0.0013767908 0.10951966 -200.27418 0 594200 -200.27418 -200.27418 -0.025998694 -0.07638251 0.037047837 -0.038661409 -200.27418 0 594300 -200.27418 -200.27418 0.04918437 0.026207093 -0.090429919 0.21177594 -200.27418 0 594400 -200.27418 -200.27418 0.01756777 0.01953283 0.012412657 0.020757823 -200.27418 0 594500 -200.27418 -200.27418 -0.019325497 -0.030804327 -0.024509042 -0.0026631229 -200.27418 0 594600 -200.27418 -200.27418 0.010756361 -0.0089963438 0.0082338215 0.033031606 -200.27418 0 594700 -200.27418 -200.27418 -0.00466401 -0.0085056095 -0.0066528524 0.001166432 -200.27418 0 594752 -200.27418 -200.27418 0.0088105121 0.013804503 0.012333133 0.00029390008 -200.27418 0 Loop time of 35.8646 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 = -200.273639763 -200.274176799 -200.274176799 Force two-norm initial, final = 0.295166 7.52109e-05 Force max component initial, final = 0.248762 5.5958e-05 Final line search alpha, max atom move = 1 5.5958e-05 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.815 | 32.815 | 32.815 | 0.0 | 91.50 Neigh | 0.93199 | 0.93199 | 0.93199 | 0.0 | 2.60 Comm | 0.70012 | 0.70012 | 0.70012 | 0.0 | 1.95 Output | 0.00056028 | 0.00056028 | 0.00056028 | 0.0 | 0.00 Modify | 0.0022192 | 0.0022192 | 0.0022192 | 0.0 | 0.01 Other | | 1.415 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74814 ave 74814 max 74814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74814 Ave neighs/atom = 644.948 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 : 594752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594752 -200.31408 -200.31408 -13.71237 45.014608 -9.3620302 -76.789689 -200.31408 0 594800 -200.31488 -200.31488 -3.0822288 -0.60328754 -4.6817461 -3.9616526 -200.31488 0 594900 -200.31492 -200.31492 0.79765114 1.1160866 1.2616664 0.015200418 -200.31492 0 595000 -200.31492 -200.31492 0.55422048 -0.26267708 -0.28935631 2.2146948 -200.31492 0 595100 -200.31493 -200.31493 -0.037439623 -0.063802156 0.0081465709 -0.056663284 -200.31493 0 595200 -200.31493 -200.31493 -0.075590962 -0.065822438 -0.05950082 -0.10144963 -200.31493 0 595300 -200.31493 -200.31493 -0.023766447 -0.028177404 -0.016908297 -0.026213639 -200.31493 0 595400 -200.31493 -200.31493 -0.017477396 -0.026309014 -0.016215696 -0.0099074766 -200.31493 0 595500 -200.31493 -200.31493 -0.0029812164 -0.0018094199 -0.0030071616 -0.0041270676 -200.31493 0 595600 -200.31493 -200.31493 -0.0010833619 -0.0012256069 -0.0017196956 -0.00030478306 -200.31493 0 595620 -200.31493 -200.31493 -0.00034799473 0.00051865564 -0.00030827638 -0.0012543635 -200.31493 0 Loop time of 35.6004 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 = -200.314081517 -200.314926642 -200.314926642 Force two-norm initial, final = 0.367626 7.8042e-06 Force max component initial, final = 0.311333 5.0863e-06 Final line search alpha, max atom move = 1 5.0863e-06 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.015 | 33.015 | 33.015 | 0.0 | 92.74 Neigh | 0.68591 | 0.68591 | 0.68591 | 0.0 | 1.93 Comm | 0.55494 | 0.55494 | 0.55494 | 0.0 | 1.56 Output | 0.00053144 | 0.00053144 | 0.00053144 | 0.0 | 0.00 Modify | 0.018464 | 0.018464 | 0.018464 | 0.0 | 0.05 Other | | 1.325 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74658 ave 74658 max 74658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74658 Ave neighs/atom = 643.603 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 : 595620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595620 -200.36102 -200.36102 -15.703881 51.533589 -10.589306 -88.055927 -200.36102 0 595700 -200.36212 -200.36212 -0.68785833 -0.59590485 -0.30479243 -1.1628777 -200.36212 0 595800 -200.36214 -200.36214 -1.064974 -1.3571651 -0.82527538 -1.0124814 -200.36214 0 595900 -200.36215 -200.36215 0.26343274 0.42164691 -0.0027744145 0.37142572 -200.36215 0 596000 -200.36215 -200.36215 0.34668543 0.42464553 0.54934557 0.066065185 -200.36215 0 596100 -200.36215 -200.36215 0.13300769 -0.047215371 0.28720032 0.15903813 -200.36215 0 596200 -200.36215 -200.36215 -0.022923113 -0.074649812 0.085303694 -0.079423222 -200.36215 0 596300 -200.36215 -200.36215 0.095138496 -0.01677862 0.11261344 0.18958066 -200.36215 0 596400 -200.36215 -200.36215 -5.806631e-05 -0.0040433205 -0.0015979226 0.0054670441 -200.36215 0 596488 -200.36215 -200.36215 0.00065793271 0.00074381058 0.0010440015 0.00018598603 -200.36215 0 Loop time of 35.7014 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 = -200.361016859 -200.362150018 -200.362150018 Force two-norm initial, final = 0.421319 6.22669e-06 Force max component initial, final = 0.356961 4.23197e-06 Final line search alpha, max atom move = 1 4.23197e-06 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.92 | 32.92 | 32.92 | 0.0 | 92.21 Neigh | 0.79924 | 0.79924 | 0.79924 | 0.0 | 2.24 Comm | 0.53198 | 0.53198 | 0.53198 | 0.0 | 1.49 Output | 0.00045204 | 0.00045204 | 0.00045204 | 0.0 | 0.00 Modify | 0.0022314 | 0.0022314 | 0.0022314 | 0.0 | 0.01 Other | | 1.447 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74726 ave 74726 max 74726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74726 Ave neighs/atom = 644.19 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 : 596488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596488 -200.41207 -200.41207 -16.609105 55.560934 -11.393658 -93.994592 -200.41207 0 596500 -200.4131 -200.4131 3.1869348 1.5900142 5.3377594 2.6330308 -200.4131 0 596600 -200.41339 -200.41339 -2.2053696 -3.1836743 -1.5984706 -1.833964 -200.41339 0 596700 -200.41341 -200.41341 0.072330016 -0.03469364 0.066443752 0.18523994 -200.41341 0 596800 -200.41341 -200.41341 0.0236943 0.073176344 -0.040215857 0.038122414 -200.41341 0 596900 -200.41341 -200.41341 0.023371455 0.047796782 0.0088440623 0.013473521 -200.41341 0 597000 -200.41341 -200.41341 0.0011000672 0.0023642 0.0029570667 -0.0020210651 -200.41341 0 597097 -200.41341 -200.41341 6.0408926e-06 -0.0010968858 1.6485845e-05 0.0010985226 -200.41341 0 Loop time of 25.7646 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 = -200.412074637 -200.413407627 -200.413407627 Force two-norm initial, final = 0.450947 6.64582e-06 Force max component initial, final = 0.380972 4.45323e-06 Final line search alpha, max atom move = 1 4.45323e-06 Iterations, force evaluations = 609 1217 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.099 | 23.099 | 23.099 | 0.0 | 89.65 Neigh | 1.2901 | 1.2901 | 1.2901 | 0.0 | 5.01 Comm | 0.37509 | 0.37509 | 0.37509 | 0.0 | 1.46 Output | 0.00036812 | 0.00036812 | 0.00036812 | 0.0 | 0.00 Modify | 0.0015733 | 0.0015733 | 0.0015733 | 0.0 | 0.01 Other | | 0.9987 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74738 ave 74738 max 74738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74738 Ave neighs/atom = 644.293 Neighbor list builds = 114 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 : 597097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597097 -200.46427 -200.46427 -16.935395 55.670847 -11.331177 -95.145855 -200.46427 0 597100 -200.46443 -200.46443 4.466773 -18.025376 41.237277 -9.8115811 -200.46443 0 597200 -200.46564 -200.46564 -1.0424678 0.33648779 -1.7493456 -1.7145457 -200.46564 0 597300 -200.46566 -200.46566 0.1970861 -0.047606529 0.39001164 0.2488532 -200.46566 0 597400 -200.46566 -200.46566 0.070915499 -0.028870499 0.02503137 0.21658563 -200.46566 0 597500 -200.46566 -200.46566 -0.0072130198 0.018384244 0.034088298 -0.074111602 -200.46566 0 597600 -200.46566 -200.46566 -0.0046557684 -0.1107047 0.026962545 0.069774848 -200.46566 0 597700 -200.46566 -200.46566 0.00711074 0.062488811 -0.0047960048 -0.036360586 -200.46566 0 597800 -200.46566 -200.46566 -0.0018905812 -0.0021177544 -0.011517419 0.0079634299 -200.46566 0 597900 -200.46566 -200.46566 -0.0029223457 -0.0010174619 -0.0030773603 -0.0046722149 -200.46566 0 598000 -200.46566 -200.46566 -0.00033811762 -0.00034303306 -0.00029379562 -0.00037752416 -200.46566 0 598100 -200.46566 -200.46566 -7.8887341e-05 -7.6224584e-05 -0.0001020389 -5.839854e-05 -200.46566 0 598200 -200.46566 -200.46566 -4.5321235e-06 -7.2877107e-06 -1.8105309e-06 -4.4981288e-06 -200.46566 0 598221 -200.46566 -200.46566 1.1296026e-05 1.2509624e-05 9.7159133e-06 1.1662539e-05 -200.46566 0 Loop time of 46.223 on 1 procs for 1124 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.464266784 -200.465661881 -200.465661881 Force two-norm initial, final = 0.455207 8.10452e-08 Force max component initial, final = 0.385573 5.06695e-08 Final line search alpha, max atom move = 1 5.06695e-08 Iterations, force evaluations = 1124 2247 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.196 | 42.196 | 42.196 | 0.0 | 91.29 Neigh | 1.2305 | 1.2305 | 1.2305 | 0.0 | 2.66 Comm | 0.71068 | 0.71068 | 0.71068 | 0.0 | 1.54 Output | 0.00071406 | 0.00071406 | 0.00071406 | 0.0 | 0.00 Modify | 0.023224 | 0.023224 | 0.023224 | 0.0 | 0.05 Other | | 2.062 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74774 ave 74774 max 74774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74774 Ave neighs/atom = 644.603 Neighbor list builds = 106 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 : 598221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598221 -200.51405 -200.51405 -16.115459 52.147259 -10.750955 -89.74268 -200.51405 0 598300 -200.51527 -200.51527 -2.6586717 -0.64141784 -6.070476 -1.2641214 -200.51527 0 598400 -200.51531 -200.51531 -0.5361395 -0.11555001 -1.6076118 0.11474335 -200.51531 0 598500 -200.51532 -200.51532 -0.34706443 -0.84043486 -0.040076492 -0.16068194 -200.51532 0 598600 -200.51532 -200.51532 0.10074214 0.11592151 0.17005037 0.016254534 -200.51532 0 598700 -200.51532 -200.51532 0.044343675 0.0074344281 -0.055501474 0.18109807 -200.51532 0 598800 -200.51532 -200.51532 0.012333669 -0.01571363 0.001443567 0.051271071 -200.51532 0 598900 -200.51532 -200.51532 0.0019722987 0.0011898828 0.006781578 -0.0020545648 -200.51532 0 599000 -200.51532 -200.51532 -0.0017612032 0.0045870948 -0.0061925705 -0.0036781339 -200.51532 0 599100 -200.51532 -200.51532 0.00056725126 -0.0025033911 0.013656615 -0.0094514703 -200.51532 0 599200 -200.51532 -200.51532 0.005051482 0.0066911729 0.0073319651 0.001131308 -200.51532 0 599296 -200.51532 -200.51532 -8.4051605e-05 -0.00019555236 -0.00027150587 0.00021490341 -200.51532 0 Loop time of 44.4692 on 1 procs for 1075 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 = -200.514047093 -200.515317274 -200.515317274 Force two-norm initial, final = 0.42866 3.02097e-06 Force max component initial, final = 0.363616 1.10004e-06 Final line search alpha, max atom move = 1 1.10004e-06 Iterations, force evaluations = 1075 2150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.083 | 41.083 | 41.083 | 0.0 | 92.39 Neigh | 1.0217 | 1.0217 | 1.0217 | 0.0 | 2.30 Comm | 0.67941 | 0.67941 | 0.67941 | 0.0 | 1.53 Output | 0.00055313 | 0.00055313 | 0.00055313 | 0.0 | 0.00 Modify | 0.023131 | 0.023131 | 0.023131 | 0.0 | 0.05 Other | | 1.661 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74794 ave 74794 max 74794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74794 Ave neighs/atom = 644.776 Neighbor list builds = 92 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 599296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599296 -200.55747 -200.55747 -13.881956 44.74836 -8.9915814 -77.402647 -200.55747 0 599300 -200.55796 -200.55796 42.885713 72.663129 1.158341 54.835668 -200.55796 0 599400 -200.55841 -200.55841 -2.1298279 0.23152167 -2.2904185 -4.3305868 -200.55841 0 599500 -200.55843 -200.55843 -0.029005694 0.53373493 0.39737657 -1.0181286 -200.55843 0 599600 -200.55843 -200.55843 0.55953699 0.01923572 0.60148953 1.0578857 -200.55843 0 599700 -200.55843 -200.55843 0.18238907 0.3711242 0.040465458 0.13557754 -200.55843 0 599800 -200.55843 -200.55843 -0.040480591 0.030779528 -0.10809951 -0.044121792 -200.55843 0 599900 -200.55843 -200.55843 -0.066800123 0.00012692391 -0.040593733 -0.15993356 -200.55843 0 600000 -200.55843 -200.55843 0.23879274 0.46910307 0.18376566 0.063509476 -200.55843 0 600100 -200.55843 -200.55843 -0.031216189 -0.0085129903 -0.055345195 -0.029790382 -200.55843 0 600200 -200.55843 -200.55843 -0.0014290184 -0.0018954846 -0.00269477 0.00030319924 -200.55843 0 600300 -200.55843 -200.55843 0.00010923442 0.00011372073 -0.00054915004 0.00076313258 -200.55843 0 600400 -200.55843 -200.55843 -1.1377574e-06 4.4556291e-06 4.0198782e-06 -1.1888779e-05 -200.55843 0 600500 -200.55843 -200.55843 3.1953178e-08 7.7871591e-08 3.3145932e-08 -1.515799e-08 -200.55843 0 600570 -200.55843 -200.55843 4.4256054e-08 -2.8014429e-08 2.7145945e-09 1.58068e-07 -200.55843 0 Loop time of 56.4221 on 1 procs for 1274 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 = -200.557466086 -200.558433748 -200.558433748 Force two-norm initial, final = 0.369179 6.63991e-10 Force max component initial, final = 0.313567 6.40463e-10 Final line search alpha, max atom move = 1 6.40463e-10 Iterations, force evaluations = 1274 2547 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.56 | 50.56 | 50.56 | 0.0 | 89.61 Neigh | 2.4034 | 2.4034 | 2.4034 | 0.0 | 4.26 Comm | 1.0843 | 1.0843 | 1.0843 | 0.0 | 1.92 Output | 0.0007267 | 0.0007267 | 0.0007267 | 0.0 | 0.00 Modify | 0.039976 | 0.039976 | 0.039976 | 0.0 | 0.07 Other | | 2.334 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74898 ave 74898 max 74898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74898 Ave neighs/atom = 645.672 Neighbor list builds = 199 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 600570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600570 -200.59058 -200.59058 -10.714737 33.221372 -6.5000913 -58.865491 -200.59058 0 600600 -200.59108 -200.59108 -5.7521366 -3.5806755 -10.917079 -2.7586555 -200.59108 0 600700 -200.59113 -200.59113 -2.8817211 -2.6231269 -2.1561752 -3.8658613 -200.59113 0 600800 -200.59115 -200.59115 0.0019982757 -0.0045875753 -0.043498754 0.054081156 -200.59115 0 600900 -200.59115 -200.59115 -0.016166739 0.059062298 0.0376191 -0.14518161 -200.59115 0 601000 -200.59115 -200.59115 -0.0015931329 0.0075315609 -0.0093904826 -0.0029204771 -200.59115 0 601070 -200.59115 -200.59115 0.00036266868 7.9621697e-05 0.00038160173 0.00062678262 -200.59115 0 Loop time of 23.0853 on 1 procs for 500 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 = -200.590577447 -200.591145539 -200.591145539 Force two-norm initial, final = 0.279037 3.93716e-06 Force max component initial, final = 0.238439 2.53918e-06 Final line search alpha, max atom move = 1 2.53918e-06 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.149 | 20.149 | 20.149 | 0.0 | 87.28 Neigh | 1.5235 | 1.5235 | 1.5235 | 0.0 | 6.60 Comm | 0.38594 | 0.38594 | 0.38594 | 0.0 | 1.67 Output | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.00 Modify | 0.0013413 | 0.0013413 | 0.0013413 | 0.0 | 0.01 Other | | 1.025 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74930 ave 74930 max 74930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74930 Ave neighs/atom = 645.948 Neighbor list builds = 138 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 601070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601070 -200.61002 -200.61002 -6.1927572 18.715101 -2.962282 -34.331091 -200.61002 0 601100 -200.6102 -200.6102 -0.15011744 -1.3029425 0.53989068 0.31269952 -200.6102 0 601200 -200.61021 -200.61021 0.19900487 0.3587191 0.54659942 -0.30830393 -200.61021 0 601300 -200.61022 -200.61022 0.13212859 0.027286716 -0.10799267 0.47709173 -200.61022 0 601400 -200.61022 -200.61022 0.12580739 0.22621599 0.24356001 -0.092353823 -200.61022 0 601500 -200.61022 -200.61022 0.034268712 0.11761406 0.071660365 -0.086468295 -200.61022 0 601587 -200.61022 -200.61022 -0.01364044 -0.019224951 -0.014779446 -0.0069169235 -200.61022 0 Loop time of 22.3303 on 1 procs for 517 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 = -200.610015572 -200.610217034 -200.610217034 Force two-norm initial, final = 0.161276 0.000113926 Force max component initial, final = 0.139047 7.78502e-05 Final line search alpha, max atom move = 1 7.78502e-05 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.736 | 20.736 | 20.736 | 0.0 | 92.86 Neigh | 0.42164 | 0.42164 | 0.42164 | 0.0 | 1.89 Comm | 0.3644 | 0.3644 | 0.3644 | 0.0 | 1.63 Output | 0.0003202 | 0.0003202 | 0.0003202 | 0.0 | 0.00 Modify | 0.0013125 | 0.0013125 | 0.0013125 | 0.0 | 0.01 Other | | 0.8069 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74886 ave 74886 max 74886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74886 Ave neighs/atom = 645.569 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 : 601587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601587 -200.61367 -200.61367 -1.1280721 1.8524574 1.0365157 -6.2731895 -200.61367 0 601600 -200.61368 -200.61368 -0.80162531 -1.865456 -3.2899367 2.7505167 -200.61368 0 601700 -200.61369 -200.61369 0.21375089 0.02417827 0.16875765 0.44831676 -200.61369 0 601800 -200.61369 -200.61369 -0.01390562 0.14775711 -0.10964699 -0.079826984 -200.61369 0 601900 -200.61369 -200.61369 -0.052915976 -0.19361053 0.080449269 -0.045586668 -200.61369 0 602000 -200.61369 -200.61369 -0.001716019 0.0087376947 0.0055078405 -0.019393592 -200.61369 0 602100 -200.61369 -200.61369 -0.016135975 -0.023357243 0.00070951784 -0.0257602 -200.61369 0 602200 -200.61369 -200.61369 0.0016952483 -0.0092490399 -0.0018808349 0.01621562 -200.61369 0 602300 -200.61369 -200.61369 3.3083296e-05 -0.00032207847 -0.00028620768 0.00070753603 -200.61369 0 602314 -200.61369 -200.61369 1.1943944e-05 2.6297161e-05 -6.8462746e-06 1.6380947e-05 -200.61369 0 Loop time of 30.9477 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 = linesearch alpha is zero Energy initial, next-to-last, final = -200.613671001 -200.613688487 -200.613688487 Force two-norm initial, final = 0.0280703 1.65605e-06 Force max component initial, final = 0.0254061 4.07727e-07 Final line search alpha, max atom move = 0.5 2.03864e-07 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.77 | 28.77 | 28.77 | 0.0 | 92.96 Neigh | 0.21534 | 0.21534 | 0.21534 | 0.0 | 0.70 Comm | 0.47578 | 0.47578 | 0.47578 | 0.0 | 1.54 Output | 0.00045013 | 0.00045013 | 0.00045013 | 0.0 | 0.00 Modify | 0.0017793 | 0.0017793 | 0.0017793 | 0.0 | 0.01 Other | | 1.485 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74878 ave 74878 max 74878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74878 Ave neighs/atom = 645.5 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 602314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602314 -200.60118 -200.60118 3.8531344 -15.582071 5.0994762 22.041998 -200.60118 0 602400 -200.60127 -200.60127 0.34393457 0.63226884 0.43076434 -0.031229465 -200.60127 0 602500 -200.60128 -200.60128 0.21088873 0.25316353 0.1937278 0.18577487 -200.60128 0 602600 -200.60128 -200.60128 -0.013015701 0.11052288 0.036891303 -0.18646128 -200.60128 0 602700 -200.60128 -200.60128 0.00032710202 0.00069788295 -0.00030205804 0.00058548114 -200.60128 0 602800 -200.60128 -200.60128 0.00042331282 0.0029141052 -0.00148451 -0.00015965669 -200.60128 0 602806 -200.60128 -200.60128 4.3937455e-05 0.00020701322 -0.00011210111 3.6900252e-05 -200.60128 0 Loop time of 21.3045 on 1 procs for 492 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 = -200.601183126 -200.601275789 -200.601275789 Force two-norm initial, final = 0.112901 2.43815e-06 Force max component initial, final = 0.0892681 8.385e-07 Final line search alpha, max atom move = 1 8.385e-07 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.462 | 19.462 | 19.462 | 0.0 | 91.35 Neigh | 0.52758 | 0.52758 | 0.52758 | 0.0 | 2.48 Comm | 0.33372 | 0.33372 | 0.33372 | 0.0 | 1.57 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.00 Modify | 0.00125 | 0.00125 | 0.00125 | 0.0 | 0.01 Other | | 0.9799 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74878 ave 74878 max 74878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74878 Ave neighs/atom = 645.5 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 : 602806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602806 -200.57403 -200.57403 8.74915 -31.462257 8.7861393 48.923568 -200.57403 0 602900 -200.57442 -200.57442 -1.3451921 -0.72548465 -1.6232571 -1.6868345 -200.57442 0 603000 -200.57443 -200.57443 -0.16809535 -0.1727974 -0.017007158 -0.3144815 -200.57443 0 603100 -200.57443 -200.57443 0.014537242 -0.089580768 -0.0094277735 0.14262027 -200.57443 0 603200 -200.57443 -200.57443 -0.087449454 0.084867203 -0.093279588 -0.25393598 -200.57443 0 603300 -200.57443 -200.57443 -0.0026436624 -0.022424966 -0.0042412237 0.018735203 -200.57443 0 603400 -200.57443 -200.57443 -0.0039526446 0.0041293537 -0.0035128507 -0.012474437 -200.57443 0 603500 -200.57443 -200.57443 -0.0024540663 -0.0070816216 -0.0019013379 0.0016207608 -200.57443 0 603600 -200.57443 -200.57443 0.00022140036 8.6312051e-06 0.00044535178 0.00021021811 -200.57443 0 603700 -200.57443 -200.57443 -2.6058951e-05 6.0993779e-05 1.4631942e-05 -0.00015380257 -200.57443 0 603800 -200.57443 -200.57443 -8.5710833e-05 0.00018945447 -0.00045227511 5.6881422e-06 -200.57443 0 603865 -200.57443 -200.57443 -2.1300299e-06 -3.5877153e-06 -4.2287057e-05 3.9484683e-05 -200.57443 0 Loop time of 45.8178 on 1 procs for 1059 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 = -200.574032559 -200.574428925 -200.574428925 Force two-norm initial, final = 0.241569 2.47673e-07 Force max component initial, final = 0.198143 1.71263e-07 Final line search alpha, max atom move = 1 1.71263e-07 Iterations, force evaluations = 1059 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.295 | 42.295 | 42.295 | 0.0 | 92.31 Neigh | 0.94185 | 0.94185 | 0.94185 | 0.0 | 2.06 Comm | 0.73079 | 0.73079 | 0.73079 | 0.0 | 1.59 Output | 0.020928 | 0.020928 | 0.020928 | 0.0 | 0.05 Modify | 0.022979 | 0.022979 | 0.022979 | 0.0 | 0.05 Other | | 1.807 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74858 ave 74858 max 74858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74858 Ave neighs/atom = 645.328 Neighbor list builds = 79 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 : 603865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603865 -200.53525 -200.53525 12.853966 -44.744081 11.894854 71.411124 -200.53525 0 603900 -200.53599 -200.53599 1.4362789 1.2435566 2.2086572 0.85662294 -200.53599 0 604000 -200.53605 -200.53605 -0.41422595 -0.49390283 0.10672521 -0.85550022 -200.53605 0 604100 -200.53605 -200.53605 0.13576426 0.07305733 0.42802736 -0.093791928 -200.53605 0 604200 -200.53605 -200.53605 0.068727884 -0.23710381 0.11778815 0.32549932 -200.53605 0 604300 -200.53605 -200.53605 0.002485051 -0.0053092847 -0.00099624631 0.013760684 -200.53605 0 604309 -200.53605 -200.53605 -0.0016461661 -0.0011199488 0.00077599313 -0.0045945426 -200.53605 0 Loop time of 19.5164 on 1 procs for 444 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 = -200.535247216 -200.536048785 -200.536048785 Force two-norm initial, final = 0.349406 3.36787e-05 Force max component initial, final = 0.289242 1.86067e-05 Final line search alpha, max atom move = 1 1.86067e-05 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.662 | 17.662 | 17.662 | 0.0 | 90.50 Neigh | 0.69689 | 0.69689 | 0.69689 | 0.0 | 3.57 Comm | 0.3983 | 0.3983 | 0.3983 | 0.0 | 2.04 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.00 Modify | 0.0011122 | 0.0011122 | 0.0011122 | 0.0 | 0.01 Other | | 0.7577 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74750 ave 74750 max 74750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74750 Ave neighs/atom = 644.397 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 : 604309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604309 -200.48871 -200.48871 15.527198 -53.441072 13.564952 86.457715 -200.48871 0 604400 -200.48985 -200.48985 -0.30568196 -0.44680048 -0.15046183 -0.31978356 -200.48985 0 604500 -200.48986 -200.48986 -0.053975334 0.20967163 -0.18176947 -0.18982816 -200.48986 0 604600 -200.48986 -200.48986 0.11984218 0.26485213 -0.12506419 0.21973861 -200.48986 0 604700 -200.48986 -200.48986 0.01334345 0.037822742 0.13855997 -0.13635236 -200.48986 0 604800 -200.48986 -200.48986 -0.0023195935 -0.071649962 0.063989478 0.00070170363 -200.48986 0 604900 -200.48986 -200.48986 -0.012571693 -0.008659341 -0.021951971 -0.0071037671 -200.48986 0 605000 -200.48986 -200.48986 -0.00010262845 0.00023364112 -0.002069678 0.0015281515 -200.48986 0 605100 -200.48986 -200.48986 0.00083673757 -0.0037582519 0.0082419008 -0.0019734362 -200.48986 0 605200 -200.48986 -200.48986 -0.00015762997 -0.00038756909 0.00013306714 -0.00021838797 -200.48986 0 605300 -200.48986 -200.48986 0.00023135027 0.00031784209 0.00010068324 0.00027552548 -200.48986 0 605382 -200.48986 -200.48986 -5.6491503e-05 -5.4869661e-05 -5.8496043e-05 -5.6108805e-05 -200.48986 0 Loop time of 46.3965 on 1 procs for 1073 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 = -200.488712029 -200.489858994 -200.489858994 Force two-norm initial, final = 0.421067 3.99961e-07 Force max component initial, final = 0.350227 2.36961e-07 Final line search alpha, max atom move = 1 2.36961e-07 Iterations, force evaluations = 1073 2146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.884 | 42.884 | 42.884 | 0.0 | 92.43 Neigh | 0.72513 | 0.72513 | 0.72513 | 0.0 | 1.56 Comm | 0.85003 | 0.85003 | 0.85003 | 0.0 | 1.83 Output | 0.00055027 | 0.00055027 | 0.00055027 | 0.0 | 0.00 Modify | 0.043487 | 0.043487 | 0.043487 | 0.0 | 0.09 Other | | 1.893 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74726 ave 74726 max 74726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74726 Ave neighs/atom = 644.19 Neighbor list builds = 68 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 605382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605382 -200.4606 -200.4606 9.738695 -1.5377672 -22.982727 53.736579 -200.4606 0 605400 -200.46096 -200.46096 1.6825314 0.13144222 5.1928908 -0.27673872 -200.46096 0 605500 -200.46103 -200.46103 -0.21767955 -0.37859402 0.21245953 -0.48690416 -200.46103 0 605600 -200.46103 -200.46103 0.21696888 0.19279798 0.26046968 0.19763897 -200.46103 0 605700 -200.46103 -200.46103 0.053657939 -0.0041299784 -0.093580526 0.25868432 -200.46103 0 605800 -200.46103 -200.46103 -0.0034053351 -0.0045759364 -0.0029644928 -0.0026755759 -200.46103 0 605900 -200.46103 -200.46103 -0.0035571849 -0.0014898606 -0.010004842 0.00082314773 -200.46103 0 606000 -200.46103 -200.46103 0.0038727219 0.0058878052 0.0038545858 0.0018757748 -200.46103 0 606100 -200.46103 -200.46103 0.0013463098 0.0022944647 0.00019922197 0.0015452427 -200.46103 0 606200 -200.46103 -200.46103 -0.00020720618 -9.5416429e-05 -0.00035717355 -0.00016902856 -200.46103 0 606289 -200.46103 -200.46103 -4.8016489e-05 0.00013397332 -0.00016797303 -0.00011004975 -200.46103 0 Loop time of 39.2819 on 1 procs for 907 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 = -200.46060223 -200.461030541 -200.461030541 Force two-norm initial, final = 0.240664 1.8886e-06 Force max component initial, final = 0.217711 6.8067e-07 Final line search alpha, max atom move = 1 6.8067e-07 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.329 | 36.329 | 36.329 | 0.0 | 92.48 Neigh | 0.81199 | 0.81199 | 0.81199 | 0.0 | 2.07 Comm | 0.5661 | 0.5661 | 0.5661 | 0.0 | 1.44 Output | 0.00055599 | 0.00055599 | 0.00055599 | 0.0 | 0.00 Modify | 0.018533 | 0.018533 | 0.018533 | 0.0 | 0.05 Other | | 1.556 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74738 ave 74738 max 74738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74738 Ave neighs/atom = 644.293 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 606289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606289 -200.40542 -200.40542 18.705603 -57.221986 9.7943016 103.54449 -200.40542 0 606300 -200.4066 -200.4066 2.383094 3.4537255 1.2681561 2.4274002 -200.4066 0 606400 -200.40696 -200.40696 0.72352092 2.7294987 -2.3717665 1.8128305 -200.40696 0 606500 -200.40697 -200.40697 0.017049346 0.075057584 -0.0089618892 -0.014947657 -200.40697 0 606600 -200.40697 -200.40697 -0.22387565 -0.33705666 -0.36546806 0.030897757 -200.40697 0 606700 -200.40697 -200.40697 -0.0085485535 -0.0055628672 0.011405404 -0.031488197 -200.40697 0 606800 -200.40697 -200.40697 0.033164072 0.053426017 0.049974239 -0.0039080415 -200.40697 0 606900 -200.40697 -200.40697 -0.01915863 -0.029312133 -0.026758065 -0.0014056916 -200.40697 0 607000 -200.40697 -200.40697 -0.016598788 -0.013389223 -0.013590204 -0.022816937 -200.40697 0 607100 -200.40697 -200.40697 -0.0019775288 0.0015705091 0.0036380285 -0.011141124 -200.40697 0 607200 -200.40697 -200.40697 -0.0003928286 0.00089373722 0.0018839401 -0.0039561632 -200.40697 0 607300 -200.40697 -200.40697 0.00030055739 0.00027228231 0.00032425162 0.00030513825 -200.40697 0 607400 -200.40697 -200.40697 2.5481368e-06 3.6491025e-06 1.0596442e-06 2.9356635e-06 -200.40697 0 607500 -200.40697 -200.40697 1.2779157e-08 2.1615486e-08 2.0285464e-08 -3.5634797e-09 -200.40697 0 607600 -200.40697 -200.40697 1.4856306e-08 4.5504752e-08 -5.8225977e-09 4.8867641e-09 -200.40697 0 607700 -200.40697 -200.40697 -2.5460737e-10 1.3313008e-09 -1.2846147e-09 -8.105082e-10 -200.40697 0 607711 -200.40697 -200.40697 -6.6307398e-10 1.0674179e-09 1.6003662e-09 -4.6570061e-09 -200.40697 0 Loop time of 61.4394 on 1 procs for 1422 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 = -200.405423032 -200.406973964 -200.406973964 Force two-norm initial, final = 0.487815 2.05687e-11 Force max component initial, final = 0.419544 1.88657e-11 Final line search alpha, max atom move = 1 1.88657e-11 Iterations, force evaluations = 1422 2843 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.363 | 57.363 | 57.363 | 0.0 | 93.37 Neigh | 0.8724 | 0.8724 | 0.8724 | 0.0 | 1.42 Comm | 1.0448 | 1.0448 | 1.0448 | 0.0 | 1.70 Output | 0.021289 | 0.021289 | 0.021289 | 0.0 | 0.03 Modify | 0.0036478 | 0.0036478 | 0.0036478 | 0.0 | 0.01 Other | | 2.134 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74734 ave 74734 max 74734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74734 Ave neighs/atom = 644.259 Neighbor list builds = 80 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 607711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607711 -200.35223 -200.35223 18.537964 -57.901611 10.204792 103.31071 -200.35223 0 607800 -200.35371 -200.35371 0.60657454 1.1979315 0.0507833 0.5710088 -200.35371 0 607900 -200.35373 -200.35373 0.059001883 0.0069775622 0.096131113 0.073896975 -200.35373 0 608000 -200.35373 -200.35373 -0.048605922 -0.087969165 0.0052808077 -0.063129408 -200.35373 0 608100 -200.35373 -200.35373 -0.007869425 -0.020223288 -0.0049796045 0.0015946176 -200.35373 0 608200 -200.35373 -200.35373 0.0055389145 -0.0045599831 0.005169143 0.016007584 -200.35373 0 608300 -200.35373 -200.35373 0.0090197363 0.01850214 0.0082174223 0.00033964621 -200.35373 0 608400 -200.35373 -200.35373 0.0036206974 0.015925672 0.0052628179 -0.010326398 -200.35373 0 608500 -200.35373 -200.35373 0.00030171217 0.00015157926 0.00058479164 0.00016876562 -200.35373 0 608600 -200.35373 -200.35373 -0.0006863175 -0.0032339872 -0.0012293429 0.0024043776 -200.35373 0 608620 -200.35373 -200.35373 0.0015075809 0.00027966189 0.0013545873 0.0028884935 -200.35373 0 Loop time of 39.4209 on 1 procs for 909 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 = -200.352227669 -200.353729081 -200.353729081 Force two-norm initial, final = 0.488375 1.36224e-05 Force max component initial, final = 0.418672 1.17036e-05 Final line search alpha, max atom move = 1 1.17036e-05 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.206 | 36.206 | 36.206 | 0.0 | 91.85 Neigh | 0.68786 | 0.68786 | 0.68786 | 0.0 | 1.74 Comm | 0.66137 | 0.66137 | 0.66137 | 0.0 | 1.68 Output | 0.021591 | 0.021591 | 0.021591 | 0.0 | 0.05 Modify | 0.0023515 | 0.0023515 | 0.0023515 | 0.0 | 0.01 Other | | 1.842 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74762 ave 74762 max 74762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74762 Ave neighs/atom = 644.5 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 : 608620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608620 -200.30308 -200.30308 17.194362 -54.344336 9.698159 96.229263 -200.30308 0 608700 -200.30429 -200.30429 -1.8723923 -2.081766 -2.8156421 -0.71976881 -200.30429 0 608800 -200.30436 -200.30436 0.79381805 -0.77624192 2.7499011 0.40779494 -200.30436 0 608900 -200.30436 -200.30436 -0.26757404 -0.06276383 -0.54869743 -0.19126086 -200.30436 0 609000 -200.30436 -200.30436 -0.033987884 0.0088318313 -0.40093331 0.29013783 -200.30436 0 609100 -200.30436 -200.30436 -0.0094023889 0.0055891209 -0.0017417388 -0.032054549 -200.30436 0 609200 -200.30436 -200.30436 0.0017146084 0.0030868342 0.0012812263 0.00077576461 -200.30436 0 609300 -200.30436 -200.30436 6.6232537e-05 0.00075726368 -0.0015963479 0.0010377818 -200.30436 0 609400 -200.30436 -200.30436 0.00017532949 9.9695779e-05 8.3486412e-05 0.00034280628 -200.30436 0 609500 -200.30436 -200.30436 7.6965994e-10 -1.3646811e-09 1.8784038e-09 1.7952571e-09 -200.30436 0 609600 -200.30436 -200.30436 1.7134368e-08 1.5598071e-08 1.196507e-08 2.3839965e-08 -200.30436 0 609700 -200.30436 -200.30436 -1.3443946e-09 1.3989068e-09 -8.9461508e-10 -4.5374756e-09 -200.30436 0 609758 -200.30436 -200.30436 -1.0175412e-09 -1.0335517e-09 -1.4948795e-09 -5.241923e-10 -200.30436 0 Loop time of 49.7814 on 1 procs for 1138 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 = -200.303081431 -200.30436387 -200.30436387 Force two-norm initial, final = 0.455805 7.81157e-12 Force max component initial, final = 0.390043 6.05952e-12 Final line search alpha, max atom move = 1 6.05952e-12 Iterations, force evaluations = 1138 2276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.877 | 45.877 | 45.877 | 0.0 | 92.16 Neigh | 1.3738 | 1.3738 | 1.3738 | 0.0 | 2.76 Comm | 0.73835 | 0.73835 | 0.73835 | 0.0 | 1.48 Output | 0.00062966 | 0.00062966 | 0.00062966 | 0.0 | 0.00 Modify | 0.023325 | 0.023325 | 0.023325 | 0.0 | 0.05 Other | | 1.768 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74734 ave 74734 max 74734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74734 Ave neighs/atom = 644.259 Neighbor list builds = 115 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 : 609758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609758 -200.26038 -200.26038 14.976087 -48.042509 8.4958976 84.474872 -200.26038 0 609800 -200.2613 -200.2613 0.99923411 -0.93997066 4.5632537 -0.62558074 -200.2613 0 609900 -200.26135 -200.26135 -0.20549517 0.039232957 -0.38554331 -0.27017514 -200.26135 0 610000 -200.26135 -200.26135 0.44189107 0.85438697 0.55328353 -0.081997279 -200.26135 0 610100 -200.26135 -200.26135 -0.0029676801 0.33857123 -0.4275416 0.080067329 -200.26135 0 610200 -200.26135 -200.26135 0.0064854296 0.045523977 0.030115137 -0.056182825 -200.26135 0 610300 -200.26135 -200.26135 -0.0067400765 0.011819596 0.0089119032 -0.040951729 -200.26135 0 610400 -200.26135 -200.26135 0.032386444 0.022228839 0.029617706 0.045312786 -200.26135 0 610500 -200.26135 -200.26135 0.0061157654 0.0069798964 0.0058108714 0.0055565285 -200.26135 0 610600 -200.26135 -200.26135 -0.00048835145 -0.00081863116 -0.00035968707 -0.00028673612 -200.26135 0 610700 -200.26135 -200.26135 -0.00017777371 -0.00057354 0.00096744171 -0.00092722286 -200.26135 0 610800 -200.26135 -200.26135 0.0012037133 0.0018288069 0.00036388063 0.0014184524 -200.26135 0 610900 -200.26135 -200.26135 -0.0003028199 -8.6348517e-05 -0.00052941167 -0.00029269951 -200.26135 0 611000 -200.26135 -200.26135 -0.00051570915 -0.00054798021 -0.00047553573 -0.00052361152 -200.26135 0 611100 -200.26135 -200.26135 -7.8756181e-05 -8.8683072e-05 1.6534116e-05 -0.00016411959 -200.26135 0 611200 -200.26135 -200.26135 -0.00055825712 -0.0003811902 -0.00074902279 -0.00054455838 -200.26135 0 611300 -200.26135 -200.26135 0.00010373958 -5.6778135e-05 0.00027039865 9.7598223e-05 -200.26135 0 611400 -200.26135 -200.26135 -1.3985936e-05 0.0001857698 -0.00022317348 -4.5541227e-06 -200.26135 0 611500 -200.26135 -200.26135 -2.1012432e-05 -7.4793604e-05 3.5306518e-05 -2.355021e-05 -200.26135 0 611600 -200.26135 -200.26135 -1.4061852e-08 1.6489226e-08 -3.2117365e-07 2.6249887e-07 -200.26135 0 611700 -200.26135 -200.26135 1.055059e-10 4.3679068e-10 9.0162573e-10 -1.0218987e-09 -200.26135 0 611800 -200.26135 -200.26135 -5.4788184e-10 -6.5708011e-10 2.0571802e-09 -3.0437457e-09 -200.26135 0 611848 -200.26135 -200.26135 1.0067464e-10 1.1587598e-10 1.3346621e-10 5.2681739e-11 -200.26135 0 Loop time of 90.1912 on 1 procs for 2090 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 = -200.260383005 -200.261354313 -200.261354313 Force two-norm initial, final = 0.40077 1.05312e-12 Force max component initial, final = 0.342459 5.41094e-13 Final line search alpha, max atom move = 1 5.41094e-13 Iterations, force evaluations = 2090 4180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.739 | 83.739 | 83.739 | 0.0 | 92.85 Neigh | 1.1356 | 1.1356 | 1.1356 | 0.0 | 1.26 Comm | 1.4136 | 1.4136 | 1.4136 | 0.0 | 1.57 Output | 0.0012057 | 0.0012057 | 0.0012057 | 0.0 | 0.00 Modify | 0.0054395 | 0.0054395 | 0.0054395 | 0.0 | 0.01 Other | | 3.896 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74866 ave 74866 max 74866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74866 Ave neighs/atom = 645.397 Neighbor list builds = 84 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 611848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611848 -200.22595 -200.22595 11.825255 -39.098196 7.0220666 67.551896 -200.22595 0 611900 -200.22655 -200.22655 -1.5467169 -2.334554 -2.72035 0.41475334 -200.22655 0 612000 -200.22658 -200.22658 -0.42186351 -0.80792475 -0.53081096 0.073145189 -200.22658 0 612100 -200.22658 -200.22658 0.23311455 0.21456069 0.37736781 0.10741516 -200.22658 0 612200 -200.22658 -200.22658 -0.017331391 -0.010470814 0.024439438 -0.065962796 -200.22658 0 612300 -200.22658 -200.22658 -0.07443161 0.0042386838 -0.1266748 -0.10085872 -200.22658 0 612400 -200.22658 -200.22658 0.018023752 0.093169817 0.017703275 -0.056801835 -200.22658 0 612500 -200.22658 -200.22658 0.018995593 0.022927664 0.029329543 0.0047295733 -200.22658 0 612600 -200.22658 -200.22658 -0.00018651641 0.00050955864 0.0028792231 -0.0039483309 -200.22658 0 612700 -200.22658 -200.22658 0.0017563737 0.0014213674 0.00027420828 0.0035735454 -200.22658 0 612724 -200.22658 -200.22658 -5.1047039e-05 -0.00085071483 -0.00075490569 0.0014524794 -200.22658 0 Loop time of 37.0898 on 1 procs for 876 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 = -200.225950388 -200.226580407 -200.226580407 Force two-norm initial, final = 0.322047 8.01306e-06 Force max component initial, final = 0.273894 5.88856e-06 Final line search alpha, max atom move = 1 5.88856e-06 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.92 | 33.92 | 33.92 | 0.0 | 91.45 Neigh | 0.98811 | 0.98811 | 0.98811 | 0.0 | 2.66 Comm | 0.63323 | 0.63323 | 0.63323 | 0.0 | 1.71 Output | 0.020904 | 0.020904 | 0.020904 | 0.0 | 0.06 Modify | 0.0020247 | 0.0020247 | 0.0020247 | 0.0 | 0.01 Other | | 1.526 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74866 ave 74866 max 74866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74866 Ave neighs/atom = 645.397 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 : 612724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612724 -200.20106 -200.20106 8.8132275 -28.218614 5.2031411 49.455156 -200.20106 0 612800 -200.20138 -200.20138 -0.27537559 -0.52433908 -0.76053106 0.45874337 -200.20138 0 612900 -200.20139 -200.20139 0.35925038 0.25961217 0.34164951 0.47648945 -200.20139 0 613000 -200.20139 -200.20139 0.053100486 0.28958058 0.2306399 -0.36091902 -200.20139 0 613100 -200.20139 -200.20139 0.053044008 -0.01581525 0.071639267 0.10330801 -200.20139 0 613200 -200.20139 -200.20139 0.028195488 0.018716306 0.026816484 0.039053673 -200.20139 0 613300 -200.20139 -200.20139 0.001998261 0.0041093042 0.0089072305 -0.0070217517 -200.20139 0 613381 -200.20139 -200.20139 4.892752e-05 0.00030198882 0.00010217724 -0.0002573835 -200.20139 0 Loop time of 27.0149 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 = -200.201055128 -200.201388111 -200.201388111 Force two-norm initial, final = 0.234962 1.93023e-06 Force max component initial, final = 0.200543 1.22485e-06 Final line search alpha, max atom move = 1 1.22485e-06 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.104 | 25.104 | 25.104 | 0.0 | 92.93 Neigh | 0.47902 | 0.47902 | 0.47902 | 0.0 | 1.77 Comm | 0.45231 | 0.45231 | 0.45231 | 0.0 | 1.67 Output | 0.00033998 | 0.00033998 | 0.00033998 | 0.0 | 0.00 Modify | 0.0015554 | 0.0015554 | 0.0015554 | 0.0 | 0.01 Other | | 0.9777 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9574 ave 9574 max 9574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74842 ave 74842 max 74842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74842 Ave neighs/atom = 645.19 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 : 613381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613381 -200.18653 -200.18653 5.1170021 -16.699155 3.0581645 28.991996 -200.18653 0 613400 -200.18663 -200.18663 1.9111701 0.27466688 3.0364403 2.4224031 -200.18663 0 613500 -200.18664 -200.18664 0.78556917 0.97317222 0.99196608 0.39156921 -200.18664 0 613600 -200.18665 -200.18665 0.097235632 0.31956141 0.2946352 -0.32248972 -200.18665 0 613700 -200.18665 -200.18665 -0.29072948 -0.1954411 -0.1529233 -0.52382403 -200.18665 0 613800 -200.18665 -200.18665 0.016913334 0.0021212938 0.068248571 -0.019629864 -200.18665 0 613900 -200.18665 -200.18665 -0.024594808 -0.074849079 0.015192135 -0.014127478 -200.18665 0 614000 -200.18665 -200.18665 0.027829027 0.029938292 -0.030438159 0.083986949 -200.18665 0 614100 -200.18665 -200.18665 0.0075289994 0.0089497484 0.0078377361 0.0057995138 -200.18665 0 614200 -200.18665 -200.18665 -0.0042024164 -0.0018332227 -0.0025254892 -0.0082485371 -200.18665 0 614300 -200.18665 -200.18665 0.0011479413 0.00088359298 0.00039118497 0.002169046 -200.18665 0 614400 -200.18665 -200.18665 0.00096182976 -2.1367349e-05 0.00022750349 0.0026793532 -200.18665 0 614500 -200.18665 -200.18665 2.6832122e-06 2.603055e-05 9.5113045e-05 -0.00011309396 -200.18665 0 614600 -200.18665 -200.18665 0.0010008917 0.0004721294 0.00063021822 0.0019003275 -200.18665 0 614700 -200.18665 -200.18665 2.1209414e-08 -3.4185732e-05 -6.3557663e-05 9.7807024e-05 -200.18665 0 614763 -200.18665 -200.18665 -1.218374e-07 4.5825464e-06 3.3778144e-06 -8.325873e-06 -200.18665 0 Loop time of 56.2423 on 1 procs for 1382 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.186531023 -200.186647885 -200.186647885 Force two-norm initial, final = 0.138098 6.07226e-08 Force max component initial, final = 0.117575 3.37636e-08 Final line search alpha, max atom move = 0.5 1.68818e-08 Iterations, force evaluations = 1382 2763 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.836 | 52.836 | 52.836 | 0.0 | 93.94 Neigh | 0.46961 | 0.46961 | 0.46961 | 0.0 | 0.83 Comm | 0.84178 | 0.84178 | 0.84178 | 0.0 | 1.50 Output | 0.021229 | 0.021229 | 0.021229 | 0.0 | 0.04 Modify | 0.003273 | 0.003273 | 0.003273 | 0.0 | 0.01 Other | | 2.07 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9574 ave 9574 max 9574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75030 ave 75030 max 75030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75030 Ave neighs/atom = 646.81 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 : 614763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614763 -200.18283 -200.18283 1.1449777 -4.6275416 0.92732127 7.1351534 -200.18283 0 614800 -200.18285 -200.18285 0.32310057 0.60846046 -0.23601633 0.59685759 -200.18285 0 614900 -200.18285 -200.18285 0.20229771 0.066700895 0.29540108 0.24479114 -200.18285 0 615000 -200.18285 -200.18285 0.10473141 0.14449313 0.071114615 0.09858647 -200.18285 0 615100 -200.18285 -200.18285 0.11512671 0.11464332 0.13195768 0.098779125 -200.18285 0 615200 -200.18285 -200.18285 0.082166758 0.04133666 0.042418963 0.16274465 -200.18285 0 615300 -200.18285 -200.18285 -0.039480062 -0.026556138 -0.017748741 -0.074135305 -200.18285 0 615400 -200.18285 -200.18285 -0.024361407 -0.020064933 -0.019183875 -0.033835412 -200.18285 0 615500 -200.18285 -200.18285 -1.0479925e-05 -0.00014530406 0.00015464751 -4.0783228e-05 -200.18285 0 615558 -200.18285 -200.18285 0.00046882436 0.00049912571 0.00044254622 0.00046480114 -200.18285 0 Loop time of 32.2745 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 = -200.182834597 -200.182846607 -200.182846607 Force two-norm initial, final = 0.0354529 3.48883e-06 Force max component initial, final = 0.0289376 2.02434e-06 Final line search alpha, max atom move = 1 2.02434e-06 Iterations, force evaluations = 795 1589 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.725 | 30.725 | 30.725 | 0.0 | 95.20 Neigh | 0.093139 | 0.093139 | 0.093139 | 0.0 | 0.29 Comm | 0.3329 | 0.3329 | 0.3329 | 0.0 | 1.03 Output | 0.00043321 | 0.00043321 | 0.00043321 | 0.0 | 0.00 Modify | 0.0018682 | 0.0018682 | 0.0018682 | 0.0 | 0.01 Other | | 1.121 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9574 ave 9574 max 9574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75034 ave 75034 max 75034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75034 Ave neighs/atom = 646.845 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 : 615558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615558 -200.19007 -200.19007 -2.5097013 8.0957846 -1.5138489 -14.111039 -200.19007 0 615600 -200.1901 -200.1901 -0.076964281 -0.44121719 0.071276359 0.13904799 -200.1901 0 615700 -200.19011 -200.19011 -0.072696317 -0.030795458 -0.23114238 0.043848887 -200.19011 0 615800 -200.19011 -200.19011 0.036029558 -0.019852832 0.15444909 -0.026507585 -200.19011 0 615900 -200.19011 -200.19011 -0.097834896 -0.084288418 -0.1517097 -0.057506574 -200.19011 0 616000 -200.19011 -200.19011 -0.05064627 -0.059042327 -0.090551284 -0.0023451993 -200.19011 0 616100 -200.19011 -200.19011 -0.006010125 0.023107856 -0.0037684569 -0.037369774 -200.19011 0 616200 -200.19011 -200.19011 -0.036256168 -0.027495828 -0.03788405 -0.043388626 -200.19011 0 616300 -200.19011 -200.19011 0.004909032 -0.031173869 0.037469968 0.0084309967 -200.19011 0 616400 -200.19011 -200.19011 0.00044848936 -0.0037448201 0.011661413 -0.0065711248 -200.19011 0 616500 -200.19011 -200.19011 0.00021168271 -0.0013113085 -0.0021992154 0.004145572 -200.19011 0 616600 -200.19011 -200.19011 1.9948472e-05 -0.00013497871 1.1793008e-05 0.00018303112 -200.19011 0 616691 -200.19011 -200.19011 -7.7150415e-07 1.2698513e-06 1.3442079e-06 -4.9285717e-06 -200.19011 0 Loop time of 45.9176 on 1 procs for 1133 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.190074665 -200.190105996 -200.190105996 Force two-norm initial, final = 0.0672798 2.14146e-08 Force max component initial, final = 0.05723 1.99892e-08 Final line search alpha, max atom move = 1 1.99892e-08 Iterations, force evaluations = 1133 2266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.306 | 43.306 | 43.306 | 0.0 | 94.31 Neigh | 0.14216 | 0.14216 | 0.14216 | 0.0 | 0.31 Comm | 0.57714 | 0.57714 | 0.57714 | 0.0 | 1.26 Output | 0.021065 | 0.021065 | 0.021065 | 0.0 | 0.05 Modify | 0.043425 | 0.043425 | 0.043425 | 0.0 | 0.09 Other | | 1.828 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74974 ave 74974 max 74974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74974 Ave neighs/atom = 646.328 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 616691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616691 -200.20802 -200.20802 -6.215899 19.952346 -3.5861082 -35.013935 -200.20802 0 616700 -200.20814 -200.20814 4.5158029 14.525358 -1.9165194 0.9385699 -200.20814 0 616800 -200.20819 -200.20819 -0.15304225 -0.08614043 -0.21272285 -0.16026347 -200.20819 0 616900 -200.20819 -200.20819 0.012175723 0.03898607 0.01472893 -0.017187831 -200.20819 0 617000 -200.20819 -200.20819 0.018880156 -0.027133828 -0.11808848 0.20186278 -200.20819 0 617100 -200.20819 -200.20819 0.0013544319 -0.00045149867 -0.00075007204 0.0052648665 -200.20819 0 617200 -200.20819 -200.20819 -0.029524902 -0.011063793 -0.026192501 -0.051318413 -200.20819 0 617300 -200.20819 -200.20819 -0.0002744812 -0.00023247633 -0.00025459439 -0.00033637289 -200.20819 0 617400 -200.20819 -200.20819 5.5948975e-06 -0.0004682783 0.00049856867 -1.3505685e-05 -200.20819 0 617500 -200.20819 -200.20819 9.3895122e-08 1.1113007e-07 8.8700579e-08 8.1854719e-08 -200.20819 0 617600 -200.20819 -200.20819 -6.5951339e-09 -4.6403703e-10 -3.4301131e-09 -1.5891252e-08 -200.20819 0 617700 -200.20819 -200.20819 -1.2894714e-10 2.5119556e-09 -4.9710452e-10 -2.4016925e-09 -200.20819 0 617732 -200.20819 -200.20819 -1.5626477e-09 -1.5545424e-09 -1.4731488e-09 -1.6602519e-09 -200.20819 0 Loop time of 42.6409 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 = -200.20801943 -200.208190505 -200.208190505 Force two-norm initial, final = 0.166282 1.11063e-11 Force max component initial, final = 0.142002 6.73362e-12 Final line search alpha, max atom move = 1 6.73362e-12 Iterations, force evaluations = 1041 2082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.534 | 39.534 | 39.534 | 0.0 | 92.71 Neigh | 0.67681 | 0.67681 | 0.67681 | 0.0 | 1.59 Comm | 0.82198 | 0.82198 | 0.82198 | 0.0 | 1.93 Output | 0.021024 | 0.021024 | 0.021024 | 0.0 | 0.05 Modify | 0.002543 | 0.002543 | 0.002543 | 0.0 | 0.01 Other | | 1.584 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74838 ave 74838 max 74838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74838 Ave neighs/atom = 645.155 Neighbor list builds = 56 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 617732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617732 -200.2361 -200.2361 -9.6751997 30.988667 -5.7793718 -54.234894 -200.2361 0 617800 -200.23649 -200.23649 0.25950388 0.055337958 0.51761708 0.20555662 -200.23649 0 617900 -200.23651 -200.23651 0.12354666 0.30253826 0.36688459 -0.29878286 -200.23651 0 618000 -200.23651 -200.23651 -0.04548667 -0.021496628 -0.1275819 0.012618513 -200.23651 0 618100 -200.23651 -200.23651 0.089708497 0.096083165 0.13210419 0.040938132 -200.23651 0 618200 -200.23651 -200.23651 0.0095446422 -0.016952855 0.0099034339 0.035683347 -200.23651 0 618300 -200.23651 -200.23651 -0.0032394447 0.0074214091 -0.0073814143 -0.009758329 -200.23651 0 618400 -200.23651 -200.23651 -0.0050419911 -0.0021198629 -0.0059214082 -0.0070847023 -200.23651 0 618500 -200.23651 -200.23651 -0.013322577 -0.019893171 -0.019153847 -0.00092071093 -200.23651 0 618600 -200.23651 -200.23651 -0.0042575067 -0.007872236 -0.0076073299 0.0027070458 -200.23651 0 618700 -200.23651 -200.23651 -0.0080037893 -0.01433709 -0.014447196 0.0047729177 -200.23651 0 618800 -200.23651 -200.23651 0.00015241066 -0.00063044171 0.0015882604 -0.00050058668 -200.23651 0 618900 -200.23651 -200.23651 -0.0030365954 -0.0051763735 -0.0013592899 -0.0025741228 -200.23651 0 619000 -200.23651 -200.23651 -0.0052732489 -0.0054601849 -0.0079661522 -0.0023934095 -200.23651 0 619067 -200.23651 -200.23651 -6.8989925e-05 1.0297366e-05 0.0013351259 -0.0015523931 -200.23651 0 Loop time of 54.6207 on 1 procs for 1335 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.236097265 -200.23650852 -200.23650852 Force two-norm initial, final = 0.257763 8.501e-06 Force max component initial, final = 0.219939 6.29594e-06 Final line search alpha, max atom move = 1 6.29594e-06 Iterations, force evaluations = 1335 2670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.472 | 51.472 | 51.472 | 0.0 | 94.24 Neigh | 0.56791 | 0.56791 | 0.56791 | 0.0 | 1.04 Comm | 0.72653 | 0.72653 | 0.72653 | 0.0 | 1.33 Output | 0.00076008 | 0.00076008 | 0.00076008 | 0.0 | 0.00 Modify | 0.0031817 | 0.0031817 | 0.0031817 | 0.0 | 0.01 Other | | 1.85 | | | 3.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74834 ave 74834 max 74834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74834 Ave neighs/atom = 645.121 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 : 619067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619067 -200.27333 -200.27333 -12.772963 40.67602 -7.4918208 -71.503089 -200.27333 0 619100 -200.27398 -200.27398 -7.1749373 -7.6012383 -6.5573644 -7.3662091 -200.27398 0 619200 -200.27404 -200.27404 0.43280484 -0.0793662 0.60318666 0.77459406 -200.27404 0 619300 -200.27405 -200.27405 0.0092456495 -0.46522996 0.12580491 0.36716199 -200.27405 0 619400 -200.27405 -200.27405 0.080107789 0.28550775 0.056918818 -0.1021032 -200.27405 0 619500 -200.27405 -200.27405 0.15131175 -0.11372285 0.23161962 0.33603847 -200.27405 0 619600 -200.27405 -200.27405 0.0098820349 0.0050347181 0.015062457 0.0095489299 -200.27405 0 619700 -200.27405 -200.27405 0.00014666517 0.0008546405 0.0014624076 -0.0018770526 -200.27405 0 619800 -200.27405 -200.27405 0.0016640868 0.005417713 0.0030960574 -0.0035215099 -200.27405 0 619900 -200.27405 -200.27405 -0.00045505223 -0.00090893543 -0.0023393282 0.0018831069 -200.27405 0 620000 -200.27405 -200.27405 -2.0140361e-06 -2.5433028e-05 -7.5413553e-06 2.6932275e-05 -200.27405 0 620100 -200.27405 -200.27405 -1.6470198e-06 -2.8069285e-06 -2.9336563e-06 7.9952534e-07 -200.27405 0 620124 -200.27405 -200.27405 -7.9588915e-10 -1.5528915e-08 8.5497648e-09 4.5914823e-09 -200.27405 0 Loop time of 43.9399 on 1 procs for 1057 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.273332293 -200.274051073 -200.274051073 Force two-norm initial, final = 0.339364 4.62463e-09 Force max component initial, final = 0.289937 1.03284e-09 Final line search alpha, max atom move = 0.5 5.16421e-10 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.335 | 40.335 | 40.335 | 0.0 | 91.80 Neigh | 1.2397 | 1.2397 | 1.2397 | 0.0 | 2.82 Comm | 0.64214 | 0.64214 | 0.64214 | 0.0 | 1.46 Output | 0.00062084 | 0.00062084 | 0.00062084 | 0.0 | 0.00 Modify | 0.0025687 | 0.0025687 | 0.0025687 | 0.0 | 0.01 Other | | 1.72 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74826 ave 74826 max 74826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74826 Ave neighs/atom = 645.052 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 : 620124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620124 -200.31828 -200.31828 -15.288446 47.938098 -8.6180404 -85.185397 -200.31828 0 620200 -200.31929 -200.31929 6.6891364 10.455429 1.0047076 8.607273 -200.31929 0 620300 -200.31931 -200.31931 -0.43594096 -0.19478803 -0.44597377 -0.66706108 -200.31931 0 620400 -200.31932 -200.31932 0.078671995 0.21448503 0.026123101 -0.0045921466 -200.31932 0 620500 -200.31932 -200.31932 -0.074991718 -0.34324283 -0.23841826 0.35668594 -200.31932 0 620600 -200.31932 -200.31932 -0.15133077 -0.29772679 -0.030484047 -0.12578146 -200.31932 0 620700 -200.31932 -200.31932 -0.027124211 -0.040547476 -0.02102283 -0.019802327 -200.31932 0 620800 -200.31932 -200.31932 0.0045316308 -0.025355994 0.011079761 0.027871125 -200.31932 0 620900 -200.31932 -200.31932 -0.00088994797 0.00081797698 -0.00061426265 -0.0028735582 -200.31932 0 621000 -200.31932 -200.31932 -0.00024738907 -0.00073823637 -0.00017197499 0.00016804413 -200.31932 0 621100 -200.31932 -200.31932 -1.0049568e-05 -7.254968e-05 3.0904248e-05 1.1496728e-05 -200.31932 0 621200 -200.31932 -200.31932 -5.3685011e-06 -4.0767935e-05 8.7912086e-06 1.5871223e-05 -200.31932 0 621250 -200.31932 -200.31932 3.5489667e-09 1.5053833e-09 1.3931186e-08 -4.7896695e-09 -200.31932 0 Loop time of 46.4656 on 1 procs for 1126 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.318277209 -200.319317975 -200.319317975 Force two-norm initial, final = 0.403169 2.3956e-09 Force max component initial, final = 0.345373 5.23033e-10 Final line search alpha, max atom move = 0.5 2.61516e-10 Iterations, force evaluations = 1126 2252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.863 | 42.863 | 42.863 | 0.0 | 92.25 Neigh | 1.009 | 1.009 | 1.009 | 0.0 | 2.17 Comm | 0.60656 | 0.60656 | 0.60656 | 0.0 | 1.31 Output | 0.0006144 | 0.0006144 | 0.0006144 | 0.0 | 0.00 Modify | 0.0027132 | 0.0027132 | 0.0027132 | 0.0 | 0.01 Other | | 1.984 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74690 ave 74690 max 74690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74690 Ave neighs/atom = 643.879 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 : 621250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621250 -200.36892 -200.36892 -16.646248 53.668215 -9.2918506 -94.315108 -200.36892 0 621300 -200.37018 -200.37018 -0.7036951 -0.93500482 -0.15196349 -1.024117 -200.37018 0 621400 -200.37022 -200.37022 -0.63156328 -0.22866148 -0.81315449 -0.85287387 -200.37022 0 621500 -200.37023 -200.37023 -0.33308974 -0.60314722 0.46248975 -0.85861177 -200.37023 0 621600 -200.37023 -200.37023 0.040781962 0.068129632 0.11383097 -0.059614718 -200.37023 0 621700 -200.37023 -200.37023 -0.039636258 0.068612844 -0.11518669 -0.072334926 -200.37023 0 621796 -200.37023 -200.37023 0.011287585 0.021706278 0.0048008824 0.0073555938 -200.37023 0 Loop time of 23.0516 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 = -200.368920286 -200.370231085 -200.370231085 Force two-norm initial, final = 0.447494 0.000102861 Force max component initial, final = 0.382328 8.79511e-05 Final line search alpha, max atom move = 1 8.79511e-05 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.616 | 20.616 | 20.616 | 0.0 | 89.44 Neigh | 0.89616 | 0.89616 | 0.89616 | 0.0 | 3.89 Comm | 0.56393 | 0.56393 | 0.56393 | 0.0 | 2.45 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.00 Modify | 0.021715 | 0.021715 | 0.021715 | 0.0 | 0.09 Other | | 0.9532 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74726 ave 74726 max 74726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74726 Ave neighs/atom = 644.19 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 : 621796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621796 -200.42264 -200.42264 -17.747892 55.364124 -9.5913722 -99.016429 -200.42264 0 621800 -200.42342 -200.42342 51.472458 92.400481 0.23448772 61.782407 -200.42342 0 621900 -200.42411 -200.42411 1.2528726 -1.4356047 0.081218565 5.113004 -200.42411 0 622000 -200.42412 -200.42412 0.18602538 0.37926733 0.24864511 -0.069836284 -200.42412 0 622100 -200.42412 -200.42412 0.064840223 0.12482991 0.0026527775 0.067037984 -200.42412 0 622200 -200.42412 -200.42412 -0.083854967 -0.03413793 -0.16451641 -0.052910561 -200.42412 0 622300 -200.42412 -200.42412 0.00027579794 -0.00043049632 0.00045254542 0.00080534472 -200.42412 0 622340 -200.42412 -200.42412 -0.00023656859 -0.00030182603 -9.5367201e-05 -0.00031251254 -200.42412 0 Loop time of 23.1136 on 1 procs for 544 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.422644682 -200.424121602 -200.424121602 Force two-norm initial, final = 0.467802 7.12637e-06 Force max component initial, final = 0.401316 1.49462e-06 Final line search alpha, max atom move = 1 1.49462e-06 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.712 | 20.712 | 20.712 | 0.0 | 89.61 Neigh | 1.1188 | 1.1188 | 1.1188 | 0.0 | 4.84 Comm | 0.31217 | 0.31217 | 0.31217 | 0.0 | 1.35 Output | 0.00035357 | 0.00035357 | 0.00035357 | 0.0 | 0.00 Modify | 0.0012589 | 0.0012589 | 0.0012589 | 0.0 | 0.01 Other | | 0.9687 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74766 ave 74766 max 74766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74766 Ave neighs/atom = 644.534 Neighbor list builds = 94 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 : 622340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622340 -200.47625 -200.47625 -17.365933 53.880443 -8.7290905 -97.249151 -200.47625 0 622400 -200.47762 -200.47762 -0.8260396 -3.07163 -3.175034 3.7685452 -200.47762 0 622500 -200.47771 -200.47771 -0.90016424 -0.58376404 -0.34834547 -1.7683832 -200.47771 0 622600 -200.47771 -200.47771 0.32015827 0.39284761 0.35275083 0.21487636 -200.47771 0 622700 -200.47771 -200.47771 0.044366988 -0.084822396 0.2465068 -0.028583439 -200.47771 0 622800 -200.47771 -200.47771 0.0076605599 -0.014686311 -0.14775769 0.18542568 -200.47771 0 622900 -200.47771 -200.47771 -0.031678605 0.0370729 -0.054605167 -0.077503549 -200.47771 0 623000 -200.47771 -200.47771 -0.0008782101 -0.0069550583 0.012860069 -0.0085396415 -200.47771 0 623100 -200.47771 -200.47771 -0.0053500853 -0.011366035 -0.011946827 0.0072626058 -200.47771 0 623200 -200.47771 -200.47771 -0.0005523588 0.00090119095 -0.00012508773 -0.0024331796 -200.47771 0 623300 -200.47771 -200.47771 -0.00054839861 -0.00070183103 0.00050281714 -0.0014461819 -200.47771 0 623400 -200.47771 -200.47771 1.4627774e-06 0.0001894303 -1.2108114e-05 -0.00017293385 -200.47771 0 623431 -200.47771 -200.47771 1.8844533e-05 0.00042190769 0.0006503163 -0.0010156904 -200.47771 0 Loop time of 45.2243 on 1 procs for 1091 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.476247729 -200.477711627 -200.477711627 Force two-norm initial, final = 0.458304 5.21706e-06 Force max component initial, final = 0.394083 4.11669e-06 Final line search alpha, max atom move = 1 4.11669e-06 Iterations, force evaluations = 1091 2181 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.59 | 41.59 | 41.59 | 0.0 | 91.96 Neigh | 1.1635 | 1.1635 | 1.1635 | 0.0 | 2.57 Comm | 0.65748 | 0.65748 | 0.65748 | 0.0 | 1.45 Output | 0.00059772 | 0.00059772 | 0.00059772 | 0.0 | 0.00 Modify | 0.0025535 | 0.0025535 | 0.0025535 | 0.0 | 0.01 Other | | 1.81 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74806 ave 74806 max 74806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74806 Ave neighs/atom = 644.879 Neighbor list builds = 96 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 623431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623431 -200.52597 -200.52597 -16.080519 48.559505 -7.433579 -89.367483 -200.52597 0 623500 -200.5272 -200.5272 1.3585347 1.0031914 1.7914455 1.2809671 -200.5272 0 623600 -200.52723 -200.52723 0.72300424 0.6632598 0.5636831 0.94206981 -200.52723 0 623700 -200.52723 -200.52723 0.37312994 -0.13337279 0.52906387 0.72369873 -200.52723 0 623800 -200.52724 -200.52724 0.12129787 -0.030774337 0.1125539 0.28211406 -200.52724 0 623900 -200.52724 -200.52724 -0.094265396 -0.12079213 -0.05887746 -0.1031266 -200.52724 0 624000 -200.52724 -200.52724 0.023317659 -0.00047497045 0.035432339 0.034995609 -200.52724 0 624100 -200.52724 -200.52724 -0.0011886259 -0.0022244224 0.0019232747 -0.0032647299 -200.52724 0 624200 -200.52724 -200.52724 -1.1149966e-06 -1.8354469e-05 2.4772689e-05 -9.7632102e-06 -200.52724 0 624300 -200.52724 -200.52724 -4.5488022e-06 -4.8226896e-06 -5.0547125e-06 -3.7690045e-06 -200.52724 0 624400 -200.52724 -200.52724 3.0272644e-07 3.6557261e-07 3.8254735e-07 1.6005937e-07 -200.52724 0 624500 -200.52724 -200.52724 7.4232068e-08 6.0744385e-08 6.0981738e-08 1.0097008e-07 -200.52724 0 624526 -200.52724 -200.52724 1.5913704e-09 -2.39621e-08 2.1280732e-08 7.4554798e-09 -200.52724 0 Loop time of 45.6038 on 1 procs for 1095 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.525974998 -200.527236785 -200.527236785 Force two-norm initial, final = 0.419143 3.71705e-10 Force max component initial, final = 0.362081 9.70401e-11 Final line search alpha, max atom move = 1 9.70401e-11 Iterations, force evaluations = 1095 2189 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.608 | 41.608 | 41.608 | 0.0 | 91.24 Neigh | 1.1761 | 1.1761 | 1.1761 | 0.0 | 2.58 Comm | 0.79083 | 0.79083 | 0.79083 | 0.0 | 1.73 Output | 0.037279 | 0.037279 | 0.037279 | 0.0 | 0.08 Modify | 0.039325 | 0.039325 | 0.039325 | 0.0 | 0.09 Other | | 1.952 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75822 ave 75822 max 75822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75822 Ave neighs/atom = 653.638 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 : 624526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624526 -200.56782 -200.56782 -13.467008 39.093228 -4.9383005 -74.555953 -200.56782 0 624600 -200.56869 -200.56869 -0.49790217 0.1097731 -1.1669913 -0.43648833 -200.56869 0 624700 -200.56872 -200.56872 -0.23640007 -0.46827831 -0.11695801 -0.12396389 -200.56872 0 624800 -200.56872 -200.56872 -0.18599826 -0.34300293 -0.013232716 -0.20175914 -200.56872 0 624900 -200.56872 -200.56872 0.064560389 0.20558228 -0.11160881 0.099707697 -200.56872 0 625000 -200.56872 -200.56872 0.043061257 0.057333565 -0.058799093 0.1306493 -200.56872 0 625100 -200.56872 -200.56872 0.040968099 0.043716047 0.034655608 0.044532642 -200.56872 0 625200 -200.56872 -200.56872 0.0015011055 -0.0017468873 0.0057307897 0.00051941423 -200.56872 0 625300 -200.56872 -200.56872 7.1686649e-06 -8.7815078e-05 -8.3102488e-05 0.00019242356 -200.56872 0 625314 -200.56872 -200.56872 -1.46771e-07 2.657532e-06 -3.169435e-06 7.1590055e-08 -200.56872 0 Loop time of 32.6903 on 1 procs for 788 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.567823503 -200.568718834 -200.568718834 Force two-norm initial, final = 0.346701 3.98311e-08 Force max component initial, final = 0.302023 1.28388e-08 Final line search alpha, max atom move = 0.5 6.41938e-09 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.898 | 29.898 | 29.898 | 0.0 | 91.46 Neigh | 0.69337 | 0.69337 | 0.69337 | 0.0 | 2.12 Comm | 0.54335 | 0.54335 | 0.54335 | 0.0 | 1.66 Output | 0.00045633 | 0.00045633 | 0.00045633 | 0.0 | 0.00 Modify | 0.001895 | 0.001895 | 0.001895 | 0.0 | 0.01 Other | | 1.553 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74898 ave 74898 max 74898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74898 Ave neighs/atom = 645.672 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 : 625314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625314 -200.59799 -200.59799 -9.5207045 26.213292 -1.5900249 -53.18538 -200.59799 0 625400 -200.59843 -200.59843 0.24087908 0.61032593 0.62940451 -0.5170932 -200.59843 0 625500 -200.59845 -200.59845 0.49181118 -0.22455649 1.3416709 0.35831914 -200.59845 0 625600 -200.59845 -200.59845 -0.069056963 -0.014998326 0.29162491 -0.48379747 -200.59845 0 625700 -200.59845 -200.59845 0.10071994 0.14939092 0.089015936 0.063752946 -200.59845 0 625800 -200.59845 -200.59845 0.029188873 -0.097022334 0.09071751 0.093871445 -200.59845 0 625900 -200.59845 -200.59845 0.022754002 0.045903657 -0.029912338 0.052270687 -200.59845 0 626000 -200.59845 -200.59845 0.0086502727 0.018023718 0.027737867 -0.019810767 -200.59845 0 626100 -200.59845 -200.59845 0.0012305536 0.010297922 0.0034089942 -0.010015255 -200.59845 0 626200 -200.59845 -200.59845 9.9709497e-06 -8.0905171e-05 0.00010664697 4.1710499e-06 -200.59845 0 626214 -200.59845 -200.59845 1.2323542e-05 -4.6311564e-05 0.00013925476 -5.5972568e-05 -200.59845 0 Loop time of 37.4743 on 1 procs for 900 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.59798603 -200.598452869 -200.598452869 Force two-norm initial, final = 0.244039 6.37225e-07 Force max component initial, final = 0.215424 5.64023e-07 Final line search alpha, max atom move = 1 5.64023e-07 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.04 | 34.04 | 34.04 | 0.0 | 90.84 Neigh | 1.0268 | 1.0268 | 1.0268 | 0.0 | 2.74 Comm | 0.60655 | 0.60655 | 0.60655 | 0.0 | 1.62 Output | 0.00049496 | 0.00049496 | 0.00049496 | 0.0 | 0.00 Modify | 0.02253 | 0.02253 | 0.02253 | 0.0 | 0.06 Other | | 1.778 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74894 ave 74894 max 74894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74894 Ave neighs/atom = 645.638 Neighbor list builds = 82 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 626214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626214 -200.6135 -200.6135 -5.0367879 10.310981 2.0294416 -27.450786 -200.6135 0 626300 -200.61362 -200.61362 0.17625017 0.10809347 0.83945437 -0.41879731 -200.61362 0 626400 -200.61362 -200.61362 0.38391512 0.32672612 -0.035144638 0.86016388 -200.61362 0 626500 -200.61363 -200.61363 -0.23666535 -0.3376407 -0.32826966 -0.044085704 -200.61363 0 626600 -200.61363 -200.61363 0.014813293 0.21842501 -0.09991742 -0.074067712 -200.61363 0 626700 -200.61363 -200.61363 0.11405318 -0.016197421 0.16101923 0.19733774 -200.61363 0 626800 -200.61363 -200.61363 2.6511081e-05 0.0065389031 -0.00067697825 -0.0057823916 -200.61363 0 626896 -200.61363 -200.61363 -0.00011253711 0.00024000313 -0.0011631729 0.00058555839 -200.61363 0 Loop time of 28.3432 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 = -200.613496123 -200.613626256 -200.613626256 Force two-norm initial, final = 0.121188 7.76864e-06 Force max component initial, final = 0.111178 4.71078e-06 Final line search alpha, max atom move = 1 4.71078e-06 Iterations, force evaluations = 682 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.025 | 26.025 | 26.025 | 0.0 | 91.82 Neigh | 0.8364 | 0.8364 | 0.8364 | 0.0 | 2.95 Comm | 0.39697 | 0.39697 | 0.39697 | 0.0 | 1.40 Output | 0.00032043 | 0.00032043 | 0.00032043 | 0.0 | 0.00 Modify | 0.0016618 | 0.0016618 | 0.0016618 | 0.0 | 0.01 Other | | 1.083 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74902 ave 74902 max 74902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74902 Ave neighs/atom = 645.707 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 : 626896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626896 -200.61287 -200.61287 0.068592806 -7.1953969 6.4105052 0.99067016 -200.61287 0 626900 -200.61288 -200.61288 -1.3897707 -1.9139207 0.16115933 -2.4165506 -200.61288 0 627000 -200.61288 -200.61288 -0.055742903 -0.010277207 -0.050452543 -0.10649896 -200.61288 0 627100 -200.61288 -200.61288 -0.20346446 -0.3491095 -0.057904874 -0.20337901 -200.61288 0 627200 -200.61288 -200.61288 -0.0073762101 0.0007852858 -0.0051876539 -0.017726262 -200.61288 0 627300 -200.61288 -200.61288 0.021437345 0.0051599856 0.033557646 0.025594402 -200.61288 0 627363 -200.61288 -200.61288 3.6479632e-05 0.00032115416 -7.2984164e-05 -0.0001387311 -200.61288 0 Loop time of 18.9553 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 = -200.612868045 -200.612879959 -200.612879959 Force two-norm initial, final = 0.0397956 5.87566e-06 Force max component initial, final = 0.0291407 1.3007e-06 Final line search alpha, max atom move = 1 1.3007e-06 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.948 | 17.948 | 17.948 | 0.0 | 94.69 Neigh | 0.044618 | 0.044618 | 0.044618 | 0.0 | 0.24 Comm | 0.20244 | 0.20244 | 0.20244 | 0.0 | 1.07 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.00 Modify | 0.0010862 | 0.0010862 | 0.0010862 | 0.0 | 0.01 Other | | 0.7588 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74886 ave 74886 max 74886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74886 Ave neighs/atom = 645.569 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 : 627363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627363 -200.59645 -200.59645 5.3072878 -23.843871 10.114896 29.650839 -200.59645 0 627400 -200.59659 -200.59659 -0.031104045 1.0639974 -2.8042651 1.6469556 -200.59659 0 627500 -200.59661 -200.59661 -0.0909367 -0.093203174 0.010387242 -0.18999417 -200.59661 0 627600 -200.59661 -200.59661 0.044652821 0.037866789 -0.02409042 0.12018209 -200.59661 0 627700 -200.59661 -200.59661 -0.014464092 -0.01227632 -0.00069144991 -0.030424506 -200.59661 0 627800 -200.59661 -200.59661 -0.0033507167 -0.0015416956 0.011413277 -0.019923731 -200.59661 0 627900 -200.59661 -200.59661 0.0018505728 -0.00067695626 0.0020733066 0.004155368 -200.59661 0 628000 -200.59661 -200.59661 -0.00019332327 -0.0012212923 -0.00032480297 0.00096612544 -200.59661 0 628008 -200.59661 -200.59661 -8.9347395e-05 -0.00014885198 -9.583221e-05 -2.3357996e-05 -200.59661 0 Loop time of 26.7328 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 = -200.596449575 -200.596606372 -200.596606372 Force two-norm initial, final = 0.161338 1.40505e-06 Force max component initial, final = 0.120083 6.02959e-07 Final line search alpha, max atom move = 1 6.02959e-07 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.374 | 24.374 | 24.374 | 0.0 | 91.18 Neigh | 0.64576 | 0.64576 | 0.64576 | 0.0 | 2.42 Comm | 0.51777 | 0.51777 | 0.51777 | 0.0 | 1.94 Output | 0.00041604 | 0.00041604 | 0.00041604 | 0.0 | 0.00 Modify | 0.017918 | 0.017918 | 0.017918 | 0.0 | 0.07 Other | | 1.177 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74874 ave 74874 max 74874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74874 Ave neighs/atom = 645.466 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 628008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628008 -200.56637 -200.56637 10.05967 -38.654765 13.618133 55.215643 -200.56637 0 628100 -200.56685 -200.56685 0.27084433 2.4463472 -0.35320946 -1.2806047 -200.56685 0 628200 -200.56686 -200.56686 0.094180123 0.065360153 0.19974924 0.01743097 -200.56686 0 628300 -200.56686 -200.56686 0.0093858374 0.0062203787 0.0077764969 0.014160637 -200.56686 0 628400 -200.56686 -200.56686 -0.00064874993 -0.0033002452 0.0013887374 -3.4741971e-05 -200.56686 0 628500 -200.56686 -200.56686 0.00021394731 0.0025320662 0.0028740512 -0.0047642754 -200.56686 0 628512 -200.56686 -200.56686 8.4794334e-06 -0.00031421513 0.00018676513 0.00015288831 -200.56686 0 Loop time of 21.2931 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 = -200.566369035 -200.566862991 -200.566862991 Force two-norm initial, final = 0.281985 1.9274e-06 Force max component initial, final = 0.223629 1.27303e-06 Final line search alpha, max atom move = 1 1.27303e-06 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.224 | 19.224 | 19.224 | 0.0 | 90.28 Neigh | 0.87859 | 0.87859 | 0.87859 | 0.0 | 4.13 Comm | 0.30517 | 0.30517 | 0.30517 | 0.0 | 1.43 Output | 0.020665 | 0.020665 | 0.020665 | 0.0 | 0.10 Modify | 0.0011847 | 0.0011847 | 0.0011847 | 0.0 | 0.01 Other | | 0.8638 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74830 ave 74830 max 74830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74830 Ave neighs/atom = 645.086 Neighbor list builds = 74 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 : 628512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628512 -200.52607 -200.52607 13.216132 -49.940175 15.555061 74.03351 -200.52607 0 628600 -200.52692 -200.52692 -0.41665767 -0.44409313 0.80999001 -1.6158699 -200.52692 0 628700 -200.52693 -200.52693 0.040773906 -0.15343973 0.10427751 0.17148393 -200.52693 0 628800 -200.52694 -200.52694 -0.041523006 -0.42468589 0.59475067 -0.2946338 -200.52694 0 628900 -200.52694 -200.52694 -0.0069381463 -0.04000052 0.039039681 -0.0198536 -200.52694 0 629000 -200.52694 -200.52694 0.0017539449 0.0015498217 0.0033762243 0.00033578866 -200.52694 0 629100 -200.52694 -200.52694 0.0019288405 0.001052712 0.0028089307 0.0019248788 -200.52694 0 629200 -200.52694 -200.52694 -0.001517868 -0.0023630793 0.00047470306 -0.0026652279 -200.52694 0 629298 -200.52694 -200.52694 -1.4544051e-06 -3.3230631e-06 -5.3663835e-06 4.3262314e-06 -200.52694 0 Loop time of 32.502 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 = -200.526071398 -200.526939153 -200.526939153 Force two-norm initial, final = 0.371935 4.68831e-08 Force max component initial, final = 0.29987 2.17359e-08 Final line search alpha, max atom move = 1 2.17359e-08 Iterations, force evaluations = 786 1571 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.87 | 29.87 | 29.87 | 0.0 | 91.90 Neigh | 0.77147 | 0.77147 | 0.77147 | 0.0 | 2.37 Comm | 0.48987 | 0.48987 | 0.48987 | 0.0 | 1.51 Output | 0.020838 | 0.020838 | 0.020838 | 0.0 | 0.06 Modify | 0.034485 | 0.034485 | 0.034485 | 0.0 | 0.11 Other | | 1.316 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74726 ave 74726 max 74726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74726 Ave neighs/atom = 644.19 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 629298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629298 -200.47955 -200.47955 15.690205 -56.995796 17.062221 87.00419 -200.47955 0 629300 -200.47967 -200.47967 7.8665039 11.965192 10.051935 1.5823842 -200.47967 0 629400 -200.4807 -200.4807 -0.21361268 -0.074463571 -0.006666108 -0.55970837 -200.4807 0 629500 -200.4807 -200.4807 -0.014927547 -0.082774039 0.029512291 0.0084791079 -200.4807 0 629600 -200.4807 -200.4807 0.03441238 0.069778856 0.018654869 0.014803415 -200.4807 0 629700 -200.4807 -200.4807 -8.2343319e-05 -0.002850599 -0.0030030879 0.005606657 -200.4807 0 629800 -200.4807 -200.4807 0.0059854082 0.0053902289 0.0061442757 0.0064217201 -200.4807 0 629900 -200.4807 -200.4807 0.0079607771 0.013369413 0.0063762293 0.0041366887 -200.4807 0 630000 -200.4807 -200.4807 0.00075717404 0.00075608129 0.00073689825 0.00077854259 -200.4807 0 630100 -200.4807 -200.4807 -0.00020897699 0.00033767098 -0.0013332304 0.00036862844 -200.4807 0 630200 -200.4807 -200.4807 -9.8289821e-05 -0.00032566333 -9.9112689e-05 0.00012990656 -200.4807 0 630227 -200.4807 -200.4807 -0.00029231765 -7.0388631e-05 -0.00050081757 -0.00030574675 -200.4807 0 Loop time of 38.3996 on 1 procs for 929 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.47954947 -200.480704178 -200.480704178 Force two-norm initial, final = 0.43252 2.41181e-06 Force max component initial, final = 0.352451 2.02878e-06 Final line search alpha, max atom move = 1 2.02878e-06 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.46 | 35.46 | 35.46 | 0.0 | 92.34 Neigh | 0.7868 | 0.7868 | 0.7868 | 0.0 | 2.05 Comm | 0.63737 | 0.63737 | 0.63737 | 0.0 | 1.66 Output | 0.00055504 | 0.00055504 | 0.00055504 | 0.0 | 0.00 Modify | 0.022577 | 0.022577 | 0.022577 | 0.0 | 0.06 Other | | 1.493 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74722 ave 74722 max 74722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74722 Ave neighs/atom = 644.155 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 : 630227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630227 -200.43082 -200.43082 16.702487 -59.228268 17.123317 92.212412 -200.43082 0 630300 -200.43204 -200.43204 2.4696965 3.6250057 0.069572392 3.7145114 -200.43204 0 630400 -200.43208 -200.43208 -0.12248094 -0.015591555 -0.44211088 0.090259616 -200.43208 0 630500 -200.43209 -200.43209 -0.018102718 -0.1962708 0.23144433 -0.089481687 -200.43209 0 630600 -200.43209 -200.43209 -0.012582748 0.0031751436 -0.012520547 -0.028402839 -200.43209 0 630700 -200.43209 -200.43209 -0.054137122 -0.071311098 -0.057540804 -0.033559465 -200.43209 0 630800 -200.43209 -200.43209 0.008099929 0.0072473679 0.0090313754 0.0080210439 -200.43209 0 630900 -200.43209 -200.43209 -0.00056573503 0.00045600946 1.536505e-05 -0.0021685796 -200.43209 0 631000 -200.43209 -200.43209 -1.9973894e-05 -1.5933862e-05 -1.6875129e-05 -2.711269e-05 -200.43209 0 631003 -200.43209 -200.43209 -3.047491e-07 -1.7537595e-06 -1.6944829e-06 2.5339952e-06 -200.43209 0 Loop time of 32.325 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 = linesearch alpha is zero Energy initial, next-to-last, final = -200.430820616 -200.432086828 -200.432086828 Force two-norm initial, final = 0.455284 2.1404e-08 Force max component initial, final = 0.373604 1.02648e-08 Final line search alpha, max atom move = 0.5 5.13241e-09 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.41 | 29.41 | 29.41 | 0.0 | 90.98 Neigh | 0.90499 | 0.90499 | 0.90499 | 0.0 | 2.80 Comm | 0.6784 | 0.6784 | 0.6784 | 0.0 | 2.10 Output | 0.020839 | 0.020839 | 0.020839 | 0.0 | 0.06 Modify | 0.022236 | 0.022236 | 0.022236 | 0.0 | 0.07 Other | | 1.288 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74730 ave 74730 max 74730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74730 Ave neighs/atom = 644.224 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 : 631003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631003 -200.38342 -200.38342 16.261353 -58.290586 16.233075 90.841569 -200.38342 0 631100 -200.3846 -200.3846 -1.0121765 -1.1697427 -1.140897 -0.7258899 -200.3846 0 631200 -200.38462 -200.38462 -0.02011054 -0.065219371 0.064960909 -0.060073159 -200.38462 0 631300 -200.38462 -200.38462 -0.088425117 -0.14258559 -0.065997339 -0.056692427 -200.38462 0 631400 -200.38462 -200.38462 0.010613304 -0.0079028269 0.0046292868 0.035113451 -200.38462 0 631500 -200.38462 -200.38462 0.016354897 0.022781263 0.010862376 0.015421054 -200.38462 0 631600 -200.38462 -200.38462 -0.0037855154 -0.0059768494 -0.0076031403 0.0022234435 -200.38462 0 631700 -200.38462 -200.38462 0.00011610167 0.00024642533 0.00023747759 -0.00013559792 -200.38462 0 631732 -200.38462 -200.38462 5.0109841e-07 2.5878957e-07 3.2605798e-07 9.1844768e-07 -200.38462 0 Loop time of 30.0431 on 1 procs for 729 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.383421213 -200.384620538 -200.384620538 Force two-norm initial, final = 0.447991 1.30065e-07 Force max component initial, final = 0.368108 2.95682e-08 Final line search alpha, max atom move = 0.5 1.47841e-08 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.729 | 27.729 | 27.729 | 0.0 | 92.30 Neigh | 0.71797 | 0.71797 | 0.71797 | 0.0 | 2.39 Comm | 0.48676 | 0.48676 | 0.48676 | 0.0 | 1.62 Output | 0.00037885 | 0.00037885 | 0.00037885 | 0.0 | 0.00 Modify | 0.02213 | 0.02213 | 0.02213 | 0.0 | 0.07 Other | | 1.087 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74718 ave 74718 max 74718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74718 Ave neighs/atom = 644.121 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 631732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631732 -200.3403 -200.3403 14.785402 -53.039575 14.334936 83.060846 -200.3403 0 631800 -200.34124 -200.34124 0.030513479 -2.0246274 1.7426139 0.373554 -200.34124 0 631900 -200.34129 -200.34129 0.55421557 1.3467979 -0.19581458 0.5116634 -200.34129 0 632000 -200.34129 -200.34129 -0.075006561 -0.034391473 -0.088413319 -0.10221489 -200.34129 0 632100 -200.34129 -200.34129 -0.012423464 -0.00028277805 -0.026593303 -0.010394312 -200.34129 0 632200 -200.34129 -200.34129 0.053618799 0.082728372 0.022968405 0.055159621 -200.34129 0 632300 -200.34129 -200.34129 -0.022458817 0.023978921 -0.034070513 -0.05728486 -200.34129 0 632400 -200.34129 -200.34129 0.00781204 0.0041299756 -0.0066854457 0.02599159 -200.34129 0 632500 -200.34129 -200.34129 0.037505066 0.012761635 0.038076687 0.061676877 -200.34129 0 632600 -200.34129 -200.34129 0.0071128554 0.0063129227 0.010295914 0.0047297292 -200.34129 0 632700 -200.34129 -200.34129 0.0016813538 0.0011975284 0.005311082 -0.001464549 -200.34129 0 632800 -200.34129 -200.34129 -4.1185857e-05 0.0018077612 0.0041479436 -0.0060792624 -200.34129 0 632900 -200.34129 -200.34129 0.00060760253 0.001109331 -8.249773e-05 0.00079597437 -200.34129 0 633000 -200.34129 -200.34129 0.0003189379 -9.2449893e-06 0.00068553455 0.00028052415 -200.34129 0 633083 -200.34129 -200.34129 -0.00039378716 -0.00078791802 -0.00077082664 0.00037738319 -200.34129 0 Loop time of 55.816 on 1 procs for 1351 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.340299701 -200.341290197 -200.341290197 Force two-norm initial, final = 0.408823 5.48089e-06 Force max component initial, final = 0.336633 3.19463e-06 Final line search alpha, max atom move = 1 3.19463e-06 Iterations, force evaluations = 1351 2702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.32 | 51.32 | 51.32 | 0.0 | 91.94 Neigh | 1.0631 | 1.0631 | 1.0631 | 0.0 | 1.90 Comm | 1.0707 | 1.0707 | 1.0707 | 0.0 | 1.92 Output | 0.00070381 | 0.00070381 | 0.00070381 | 0.0 | 0.00 Modify | 0.044039 | 0.044039 | 0.044039 | 0.0 | 0.08 Other | | 2.318 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74690 ave 74690 max 74690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74690 Ave neighs/atom = 643.879 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 : 633083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633083 -200.30376 -200.30376 12.80428 -45.122844 12.177975 71.35771 -200.30376 0 633100 -200.30436 -200.30436 -0.69050851 -0.21185479 0.033942841 -1.8936136 -200.30436 0 633200 -200.30447 -200.30447 -1.5134821 -2.9670804 0.61325886 -2.1866248 -200.30447 0 633300 -200.30447 -200.30447 -0.0087630311 0.13477353 0.063621105 -0.22468373 -200.30447 0 633400 -200.30447 -200.30447 -0.033528215 -0.22243122 0.083061842 0.038784729 -200.30447 0 633500 -200.30447 -200.30447 0.035987133 0.080382004 0.050294276 -0.02271488 -200.30447 0 633600 -200.30447 -200.30447 0.020763303 0.042078745 0.027578289 -0.0073671257 -200.30447 0 633700 -200.30447 -200.30447 -0.0041144084 -0.0096010485 -0.012320737 0.0095785598 -200.30447 0 633800 -200.30447 -200.30447 0.0063244093 0.011896424 0.0043453202 0.0027314835 -200.30447 0 633900 -200.30447 -200.30447 -0.0018792162 -0.00076224936 0.0015860233 -0.0064614227 -200.30447 0 634000 -200.30447 -200.30447 -0.0009059585 0.0040081048 0.00082415007 -0.0075501304 -200.30447 0 634100 -200.30447 -200.30447 0.00019581047 0.00019401375 0.00014891396 0.00024450371 -200.30447 0 634200 -200.30447 -200.30447 0.00056838045 0.00062761506 0.0005827712 0.00049475511 -200.30447 0 634300 -200.30447 -200.30447 -0.00010488815 -3.9579935e-05 -3.6753202e-05 -0.0002383313 -200.30447 0 634400 -200.30447 -200.30447 -1.8936913e-05 -0.00011292106 -9.3837913e-05 0.00014994823 -200.30447 0 634500 -200.30447 -200.30447 -7.888807e-06 -5.0674202e-05 3.0830703e-05 -3.8229214e-06 -200.30447 0 634600 -200.30447 -200.30447 -6.2643176e-09 -1.3662703e-11 -1.2523998e-09 -1.752689e-08 -200.30447 0 634666 -200.30447 -200.30447 2.3953977e-09 4.2587959e-09 8.8030196e-09 -5.8756225e-09 -200.30447 0 Loop time of 64.9306 on 1 procs for 1583 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.303758232 -200.304472594 -200.304472594 Force two-norm initial, final = 0.350154 5.53041e-11 Force max component initial, final = 0.289242 3.56828e-11 Final line search alpha, max atom move = 1 3.56828e-11 Iterations, force evaluations = 1583 3164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.816 | 59.816 | 59.816 | 0.0 | 92.12 Neigh | 0.82673 | 0.82673 | 0.82673 | 0.0 | 1.27 Comm | 1.2113 | 1.2113 | 1.2113 | 0.0 | 1.87 Output | 0.00092554 | 0.00092554 | 0.00092554 | 0.0 | 0.00 Modify | 0.044394 | 0.044394 | 0.044394 | 0.0 | 0.07 Other | | 3.031 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74674 ave 74674 max 74674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74674 Ave neighs/atom = 643.741 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 : 634666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634666 -200.2755 -200.2755 9.8308841 -34.993534 9.3310161 55.15517 -200.2755 0 634700 -200.2759 -200.2759 0.30274015 0.39305809 -0.31804462 0.83320698 -200.2759 0 634800 -200.27592 -200.27592 -0.23844689 -0.51214252 0.77703956 -0.98023769 -200.27592 0 634900 -200.27593 -200.27593 -0.013004759 0.035427923 -0.09515713 0.02071493 -200.27593 0 635000 -200.27593 -200.27593 -0.25144275 0.10332078 -0.06363648 -0.79401255 -200.27593 0 635100 -200.27593 -200.27593 -0.004748658 0.012385503 -0.012859555 -0.013771921 -200.27593 0 635200 -200.27593 -200.27593 0.021325889 -0.0096225611 0.03014726 0.043452968 -200.27593 0 635300 -200.27593 -200.27593 0.014717474 0.019717048 0.025408541 -0.00097316683 -200.27593 0 635400 -200.27593 -200.27593 -0.021680968 -0.03293086 -0.015296742 -0.016815303 -200.27593 0 635487 -200.27593 -200.27593 -0.0003479934 -0.0011388617 -0.0029135993 0.0030084808 -200.27593 0 Loop time of 33.899 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 = -200.275500983 -200.275928153 -200.275928153 Force two-norm initial, final = 0.270898 2.73422e-05 Force max component initial, final = 0.223594 1.2195e-05 Final line search alpha, max atom move = 1 1.2195e-05 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.399 | 31.399 | 31.399 | 0.0 | 92.63 Neigh | 0.54744 | 0.54744 | 0.54744 | 0.0 | 1.61 Comm | 0.54657 | 0.54657 | 0.54657 | 0.0 | 1.61 Output | 0.00051188 | 0.00051188 | 0.00051188 | 0.0 | 0.00 Modify | 0.0019057 | 0.0019057 | 0.0019057 | 0.0 | 0.01 Other | | 1.403 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74634 ave 74634 max 74634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74634 Ave neighs/atom = 643.397 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 : 635487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635487 -200.25669 -200.25669 6.7228372 -23.106112 6.0683429 37.206281 -200.25669 0 635500 -200.25684 -200.25684 -1.9249502 -5.4752312 -2.3069967 2.0073772 -200.25684 0 635600 -200.25688 -200.25688 -0.084823016 0.56230242 -1.1130039 0.29623241 -200.25688 0 635700 -200.25688 -200.25688 -0.13826664 -0.42653148 -0.050801624 0.062533189 -200.25688 0 635800 -200.25688 -200.25688 -0.013181544 -0.012162761 -0.017658 -0.0097238711 -200.25688 0 635900 -200.25688 -200.25688 0.0019667181 0.002966166 0.0024884063 0.000445582 -200.25688 0 635983 -200.25688 -200.25688 0.0035774704 0.0030253314 0.0038792921 0.0038277875 -200.25688 0 Loop time of 20.49 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 = -200.256689598 -200.256882418 -200.256882418 Force two-norm initial, final = 0.181549 2.67391e-05 Force max component initial, final = 0.150846 1.57281e-05 Final line search alpha, max atom move = 1 1.57281e-05 Iterations, force evaluations = 496 991 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.918 | 18.918 | 18.918 | 0.0 | 92.33 Neigh | 0.37666 | 0.37666 | 0.37666 | 0.0 | 1.84 Comm | 0.38115 | 0.38115 | 0.38115 | 0.0 | 1.86 Output | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.00 Modify | 0.0011451 | 0.0011451 | 0.0011451 | 0.0 | 0.01 Other | | 0.8125 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9585 ave 9585 max 9585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74842 ave 74842 max 74842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74842 Ave neighs/atom = 645.19 Neighbor list builds = 36 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 635983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635983 -200.24804 -200.24804 2.8583996 -10.939709 2.7843078 16.7306 -200.24804 0 636000 -200.24808 -200.24808 0.63950876 0.010258353 1.4367072 0.47156074 -200.24808 0 636100 -200.24809 -200.24809 0.24326734 0.15886861 0.36755659 0.20337683 -200.24809 0 636200 -200.24809 -200.24809 -0.082080413 -0.13422587 0.082770191 -0.19478556 -200.24809 0 636300 -200.24809 -200.24809 -0.010340954 -0.15183862 0.013676266 0.10713949 -200.24809 0 636400 -200.24809 -200.24809 0.0065390733 -0.016622205 0.057404297 -0.021164872 -200.24809 0 636500 -200.24809 -200.24809 -0.0058069014 -0.004158244 -0.0035923841 -0.009670076 -200.24809 0 636513 -200.24809 -200.24809 -0.0030735236 -0.0012870807 -0.0050028341 -0.002930656 -200.24809 0 Loop time of 21.6372 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 = -200.248044222 -200.248088043 -200.248088043 Force two-norm initial, final = 0.0829802 2.43071e-05 Force max component initial, final = 0.0678356 2.02846e-05 Final line search alpha, max atom move = 1 2.02846e-05 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.337 | 20.337 | 20.337 | 0.0 | 93.99 Neigh | 0.080628 | 0.080628 | 0.080628 | 0.0 | 0.37 Comm | 0.31712 | 0.31712 | 0.31712 | 0.0 | 1.47 Output | 0.0003159 | 0.0003159 | 0.0003159 | 0.0 | 0.00 Modify | 0.0012631 | 0.0012631 | 0.0012631 | 0.0 | 0.01 Other | | 0.9009 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9585 ave 9585 max 9585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74858 ave 74858 max 74858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74858 Ave neighs/atom = 645.328 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 636513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636513 -200.24988 -200.24988 -0.72489608 2.0847724 -0.67586644 -3.5835942 -200.24988 0 636600 -200.24988 -200.24988 0.013835836 -0.33306102 0.39563842 -0.021069898 -200.24988 0 636700 -200.24988 -200.24988 -0.078852059 -0.10349706 -0.017697633 -0.11536148 -200.24988 0 636800 -200.24988 -200.24988 -0.18710396 -0.25934389 -0.062212289 -0.23975571 -200.24988 0 636900 -200.24988 -200.24988 0.01289072 0.031651586 -0.05485869 0.061879263 -200.24988 0 637000 -200.24988 -200.24988 0.0023457978 -0.0022397817 0.0011562555 0.0081209196 -200.24988 0 637100 -200.24988 -200.24988 6.0945455e-07 0.00031430503 -9.8333787e-05 -0.00021414288 -200.24988 0 637200 -200.24988 -200.24988 0.0014822753 0.0012335095 -0.00058025511 0.0037935716 -200.24988 0 637300 -200.24988 -200.24988 -0.00049657991 -0.00086895166 -0.00074313932 0.00012235126 -200.24988 0 637400 -200.24988 -200.24988 0.00022193577 0.00035475275 0.00045854164 -0.00014748707 -200.24988 0 637440 -200.24988 -200.24988 -0.0002635623 -0.00021907354 -0.00033370603 -0.00023790732 -200.24988 0 Loop time of 37.5854 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 = -200.249875417 -200.249881423 -200.249881423 Force two-norm initial, final = 0.0177901 2.26642e-06 Force max component initial, final = 0.0145304 1.35308e-06 Final line search alpha, max atom move = 1 1.35308e-06 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.48 | 35.48 | 35.48 | 0.0 | 94.40 Neigh | 0.048429 | 0.048429 | 0.048429 | 0.0 | 0.13 Comm | 0.63263 | 0.63263 | 0.63263 | 0.0 | 1.68 Output | 0.00053358 | 0.00053358 | 0.00053358 | 0.0 | 0.00 Modify | 0.022697 | 0.022697 | 0.022697 | 0.0 | 0.06 Other | | 1.401 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74882 ave 74882 max 74882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74882 Ave neighs/atom = 645.534 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 : 637440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637440 -200.26211 -200.26211 -4.2651834 14.753408 -4.0326089 -23.516349 -200.26211 0 637500 -200.26219 -200.26219 -0.74808505 -1.1228604 -0.46921109 -0.65218364 -200.26219 0 637600 -200.26219 -200.26219 -0.43393389 -0.40163874 -0.37038036 -0.52978255 -200.26219 0 637700 -200.26219 -200.26219 0.098781902 0.084784336 0.00037474893 0.21118662 -200.26219 0 637800 -200.26219 -200.26219 -0.019106519 -0.0056519899 -0.019427054 -0.032240513 -200.26219 0 637900 -200.26219 -200.26219 -0.053186099 -0.094737507 -0.072756343 0.0079355544 -200.26219 0 638000 -200.26219 -200.26219 -0.018906783 0.0072293928 -0.0052260517 -0.05872369 -200.26219 0 638100 -200.26219 -200.26219 0.0093696624 -0.017541672 -0.030018692 0.075669352 -200.26219 0 638200 -200.26219 -200.26219 -0.026594374 0.011999278 -0.09608183 0.0042994302 -200.26219 0 638300 -200.26219 -200.26219 0.016337823 -0.0031943816 0.0085104898 0.043697362 -200.26219 0 638400 -200.26219 -200.26219 0.0020617669 0.031346734 0.0082409647 -0.033402398 -200.26219 0 638500 -200.26219 -200.26219 -0.012042281 -0.024813081 -0.0047671255 -0.006546637 -200.26219 0 638600 -200.26219 -200.26219 0.0011653568 -0.0048161323 0.0014318256 0.0068803773 -200.26219 0 638700 -200.26219 -200.26219 0.00015668844 -0.00011045475 0.00040917769 0.00017134237 -200.26219 0 638800 -200.26219 -200.26219 8.9893486e-06 2.6338862e-06 1.5371467e-05 8.9626928e-06 -200.26219 0 638900 -200.26219 -200.26219 -6.807768e-07 -1.7287812e-07 -1.0115386e-06 -8.5791366e-07 -200.26219 0 638969 -200.26219 -200.26219 -1.5111973e-09 -8.2825102e-10 -1.3013986e-09 -2.4039424e-09 -200.26219 0 Loop time of 62.1652 on 1 procs for 1529 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.262109503 -200.26219091 -200.26219091 Force two-norm initial, final = 0.115245 1.64571e-11 Force max component initial, final = 0.0953512 9.74755e-12 Final line search alpha, max atom move = 1 9.74755e-12 Iterations, force evaluations = 1529 3058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.582 | 58.582 | 58.582 | 0.0 | 94.24 Neigh | 0.41984 | 0.41984 | 0.41984 | 0.0 | 0.68 Comm | 1.0064 | 1.0064 | 1.0064 | 0.0 | 1.62 Output | 0.021193 | 0.021193 | 0.021193 | 0.0 | 0.03 Modify | 0.044309 | 0.044309 | 0.044309 | 0.0 | 0.07 Other | | 2.091 | | | 3.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74790 ave 74790 max 74790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74790 Ave neighs/atom = 644.741 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 : 638969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638969 -200.28429 -200.28429 -7.9302759 26.347882 -7.1384974 -43.000212 -200.28429 0 639000 -200.28452 -200.28452 0.58843047 1.9869524 -1.3607289 1.1390679 -200.28452 0 639100 -200.28454 -200.28454 0.56892752 0.49973262 0.64918438 0.55786554 -200.28454 0 639200 -200.28455 -200.28455 -0.014868175 -0.035397681 0.020895759 -0.030102602 -200.28455 0 639300 -200.28455 -200.28455 -0.072947817 -0.030292511 -0.033873181 -0.15467776 -200.28455 0 639400 -200.28455 -200.28455 -0.0074666833 -0.0085078927 -0.0053024478 -0.0085897095 -200.28455 0 639500 -200.28455 -200.28455 -0.007996666 -0.011130679 -0.00046634145 -0.012392978 -200.28455 0 639600 -200.28455 -200.28455 -0.0065348851 -0.004984339 0.0020749494 -0.016695266 -200.28455 0 639700 -200.28455 -200.28455 1.3998401e-05 -0.0012541335 4.2399383e-05 0.0012537293 -200.28455 0 639800 -200.28455 -200.28455 -0.0013300785 -0.0012280241 -0.0015272161 -0.0012349953 -200.28455 0 639900 -200.28455 -200.28455 -0.00046404865 -0.00088479405 0.00055643877 -0.0010637907 -200.28455 0 640000 -200.28455 -200.28455 2.4461427e-06 -3.5312162e-08 9.9622609e-06 -2.5885207e-06 -200.28455 0 640100 -200.28455 -200.28455 -6.4109054e-06 -1.1792219e-05 6.7054605e-08 -7.5075518e-06 -200.28455 0 640200 -200.28455 -200.28455 -1.467359e-08 -7.020834e-09 -2.0079279e-08 -1.6920656e-08 -200.28455 0 640212 -200.28455 -200.28455 -3.8879938e-07 -8.5336304e-07 6.6033324e-08 -3.7906843e-07 -200.28455 0 Loop time of 50.9728 on 1 procs for 1243 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.284286659 -200.284547801 -200.284547801 Force two-norm initial, final = 0.209109 3.80038e-09 Force max component initial, final = 0.174344 3.45923e-09 Final line search alpha, max atom move = 1 3.45923e-09 Iterations, force evaluations = 1243 2485 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.693 | 47.693 | 47.693 | 0.0 | 93.57 Neigh | 0.5988 | 0.5988 | 0.5988 | 0.0 | 1.17 Comm | 0.69025 | 0.69025 | 0.69025 | 0.0 | 1.35 Output | 0.00069904 | 0.00069904 | 0.00069904 | 0.0 | 0.00 Modify | 0.0029809 | 0.0029809 | 0.0029809 | 0.0 | 0.01 Other | | 1.987 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9574 ave 9574 max 9574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74598 ave 74598 max 74598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74598 Ave neighs/atom = 643.086 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 : 640212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640212 -200.31555 -200.31555 -10.421182 37.641213 -9.8709956 -59.033765 -200.31555 0 640300 -200.31605 -200.31605 -0.30585476 -1.6184885 2.8666873 -2.1657631 -200.31605 0 640400 -200.31606 -200.31606 0.05805374 0.091871142 0.0051014189 0.077188659 -200.31606 0 640500 -200.31606 -200.31606 0.20847833 0.15506339 0.1894717 0.2808999 -200.31606 0 640600 -200.31606 -200.31606 -0.0062364156 -0.0081458732 -0.001300988 -0.0092623858 -200.31606 0 640700 -200.31606 -200.31606 0.01308536 0.065605315 -0.06597078 0.039621544 -200.31606 0 640800 -200.31606 -200.31606 -0.079387334 -0.11007739 -0.081577026 -0.046507586 -200.31606 0 640900 -200.31606 -200.31606 -0.0036132614 -0.0066376794 -0.0069018863 0.0026997814 -200.31606 0 641000 -200.31606 -200.31606 0.0074293395 0.016982317 0.0090816358 -0.0037759344 -200.31606 0 641100 -200.31606 -200.31606 0.075163747 0.087725344 0.12328387 0.014482027 -200.31606 0 641200 -200.31606 -200.31606 -0.023476994 -0.017161555 -0.023900801 -0.029368626 -200.31606 0 641300 -200.31606 -200.31606 0.034674537 0.057430745 -0.00089466113 0.047487528 -200.31606 0 641400 -200.31606 -200.31606 -0.019152142 -0.030201229 -0.024659529 -0.0025956672 -200.31606 0 641500 -200.31606 -200.31606 -0.0074582193 -0.0094917457 -0.011374101 -0.0015088114 -200.31606 0 641600 -200.31606 -200.31606 -0.0003705687 -0.0013633444 -0.0015733077 0.001824946 -200.31606 0 641700 -200.31606 -200.31606 0.008271286 0.0092466383 0.0061619651 0.0094052547 -200.31606 0 641788 -200.31606 -200.31606 0.00022375818 0.00040124254 0.00042324452 -0.00015321253 -200.31606 0 Loop time of 64.2913 on 1 procs for 1576 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.315549082 -200.316056038 -200.316056038 Force two-norm initial, final = 0.290284 2.91828e-06 Force max component initial, final = 0.239332 1.71588e-06 Final line search alpha, max atom move = 1 1.71588e-06 Iterations, force evaluations = 1576 3152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.724 | 59.724 | 59.724 | 0.0 | 92.90 Neigh | 0.59165 | 0.59165 | 0.59165 | 0.0 | 0.92 Comm | 1.2109 | 1.2109 | 1.2109 | 0.0 | 1.88 Output | 0.00086737 | 0.00086737 | 0.00086737 | 0.0 | 0.00 Modify | 0.0037906 | 0.0037906 | 0.0037906 | 0.0 | 0.01 Other | | 2.76 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74682 ave 74682 max 74682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74682 Ave neighs/atom = 643.81 Neighbor list builds = 52 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 641788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641788 -200.35453 -200.35453 -13.199482 46.161888 -12.302911 -73.457422 -200.35453 0 641800 -200.35515 -200.35515 -6.3456533 -3.6838107 -7.3584541 -7.994695 -200.35515 0 641900 -200.35532 -200.35532 0.12474753 -0.014089694 0.1985835 0.18974877 -200.35532 0 642000 -200.35532 -200.35532 -0.078614701 -0.10821573 -0.14961515 0.02198678 -200.35532 0 642100 -200.35532 -200.35532 -0.060602945 -0.03893931 -0.015215311 -0.12765421 -200.35532 0 642200 -200.35532 -200.35532 -0.0023345485 -0.047211111 -0.010946404 0.05115387 -200.35532 0 642300 -200.35532 -200.35532 -0.042756487 -0.040719506 -0.042951165 -0.044598789 -200.35532 0 642400 -200.35532 -200.35532 0.024744083 0.021195405 0.01918403 0.033852814 -200.35532 0 642500 -200.35532 -200.35532 0.00089392101 0.0027650543 -0.00183114 0.0017478488 -200.35532 0 642600 -200.35532 -200.35532 -0.019195539 -0.018474817 -0.038031684 -0.0010801168 -200.35532 0 642700 -200.35532 -200.35532 0.0014093175 -0.0040228679 0.00024618841 0.0080046321 -200.35532 0 642800 -200.35532 -200.35532 -0.0052223375 -0.0028227452 -0.0010949876 -0.01174928 -200.35532 0 642900 -200.35532 -200.35532 0.0023881126 0.0039723073 0.0038438159 -0.0006517852 -200.35532 0 642912 -200.35532 -200.35532 0.0047046845 0.009574632 0.009470572 -0.0049311505 -200.35532 0 Loop time of 46.0133 on 1 procs for 1124 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.354529624 -200.355317025 -200.355317025 Force two-norm initial, final = 0.359701 5.8768e-05 Force max component initial, final = 0.297777 3.87987e-05 Final line search alpha, max atom move = 1 3.87987e-05 Iterations, force evaluations = 1124 2248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.856 | 42.856 | 42.856 | 0.0 | 93.14 Neigh | 0.595 | 0.595 | 0.595 | 0.0 | 1.29 Comm | 0.7257 | 0.7257 | 0.7257 | 0.0 | 1.58 Output | 0.00069189 | 0.00069189 | 0.00069189 | 0.0 | 0.00 Modify | 0.03934 | 0.03934 | 0.03934 | 0.0 | 0.09 Other | | 1.797 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74678 ave 74678 max 74678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74678 Ave neighs/atom = 643.776 Neighbor list builds = 54 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 642912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642912 -200.39934 -200.39934 -14.752414 52.95745 -14.19125 -83.023442 -200.39934 0 643000 -200.40033 -200.40033 -0.63478292 -1.1398995 -0.94464928 0.1802 -200.40033 0 643100 -200.40036 -200.40036 -0.38345584 -0.61089378 -1.0304814 0.49100769 -200.40036 0 643200 -200.40037 -200.40037 -0.15619266 0.34845664 -0.035795571 -0.78123906 -200.40037 0 643300 -200.40037 -200.40037 -0.032581448 -0.01535618 -0.047266457 -0.035121708 -200.40037 0 643400 -200.40037 -200.40037 0.022670293 0.043343049 0.016122295 0.0085455342 -200.40037 0 643500 -200.40037 -200.40037 0.006279795 0.0010508849 0.0096234177 0.0081650825 -200.40037 0 643600 -200.40037 -200.40037 4.1025221e-05 -9.4978323e-05 -0.00029967791 0.00051773189 -200.40037 0 643700 -200.40037 -200.40037 1.7724283e-09 4.6939518e-07 6.6929886e-07 -1.1333768e-06 -200.40037 0 643800 -200.40037 -200.40037 -1.0859597e-09 -8.4615811e-09 1.1630791e-08 -6.4270891e-09 -200.40037 0 643900 -200.40037 -200.40037 2.2902906e-09 1.3296085e-09 -6.5738609e-09 1.2115124e-08 -200.40037 0 643957 -200.40037 -200.40037 8.6461212e-09 8.9663398e-09 9.2885694e-09 7.6834543e-09 -200.40037 0 Loop time of 43.6913 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 = -200.39933559 -200.400369615 -200.400369615 Force two-norm initial, final = 0.408403 6.12244e-11 Force max component initial, final = 0.336512 3.76478e-11 Final line search alpha, max atom move = 1 3.76478e-11 Iterations, force evaluations = 1045 2090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.766 | 39.766 | 39.766 | 0.0 | 91.02 Neigh | 1.4949 | 1.4949 | 1.4949 | 0.0 | 3.42 Comm | 0.86062 | 0.86062 | 0.86062 | 0.0 | 1.97 Output | 0.00054264 | 0.00054264 | 0.00054264 | 0.0 | 0.00 Modify | 0.022839 | 0.022839 | 0.022839 | 0.0 | 0.05 Other | | 1.546 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74730 ave 74730 max 74730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74730 Ave neighs/atom = 644.224 Neighbor list builds = 124 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 : 643957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643957 -200.44742 -200.44742 -15.571293 56.813885 -15.685118 -87.842648 -200.44742 0 644000 -200.44852 -200.44852 -4.9653717 -9.0108495 -1.5080047 -4.3772607 -200.44852 0 644100 -200.44861 -200.44861 0.28000955 0.10623072 0.26304315 0.47075479 -200.44861 0 644200 -200.44861 -200.44861 -0.12813336 -0.42739935 -0.14374272 0.186742 -200.44861 0 644300 -200.44861 -200.44861 1.4915507 1.2074075 2.259667 1.0075775 -200.44861 0 644400 -200.44861 -200.44861 0.0058033685 0.03389449 0.0017946833 -0.018279068 -200.44861 0 644500 -200.44861 -200.44861 0.03292812 0.027166915 0.066271473 0.0053459733 -200.44861 0 644600 -200.44861 -200.44861 -0.00072653066 -0.0015009894 -0.0010020615 0.00032345897 -200.44861 0 644700 -200.44861 -200.44861 -2.5422002e-05 -8.4618306e-05 -0.00048298161 0.00049133391 -200.44861 0 644800 -200.44861 -200.44861 -8.4475419e-05 1.415557e-05 -5.8749552e-05 -0.00020883228 -200.44861 0 644900 -200.44861 -200.44861 3.1127476e-06 6.3968707e-07 3.1543571e-06 5.5441987e-06 -200.44861 0 644923 -200.44861 -200.44861 1.9943275e-06 1.4644945e-06 2.5503745e-06 1.9681136e-06 -200.44861 0 Loop time of 40.1269 on 1 procs for 966 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.447422296 -200.448612182 -200.448612182 Force two-norm initial, final = 0.434194 1.48005e-08 Force max component initial, final = 0.355992 1.03356e-08 Final line search alpha, max atom move = 1 1.03356e-08 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.793 | 36.793 | 36.793 | 0.0 | 91.69 Neigh | 1.0921 | 1.0921 | 1.0921 | 0.0 | 2.72 Comm | 0.65333 | 0.65333 | 0.65333 | 0.0 | 1.63 Output | 0.00062299 | 0.00062299 | 0.00062299 | 0.0 | 0.00 Modify | 0.018655 | 0.018655 | 0.018655 | 0.0 | 0.05 Other | | 1.569 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74734 ave 74734 max 74734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74734 Ave neighs/atom = 644.259 Neighbor list builds = 98 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 644923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644923 -200.49566 -200.49566 -15.620299 56.705218 -16.218466 -87.347648 -200.49566 0 645000 -200.49681 -200.49681 4.3493865 0.83322967 6.6031743 5.6117556 -200.49681 0 645100 -200.49686 -200.49686 0.35761694 0.33999538 -0.54065863 1.2735141 -200.49686 0 645200 -200.49686 -200.49686 -0.16946367 -0.35355331 -0.17758231 0.022744624 -200.49686 0 645300 -200.49686 -200.49686 -0.097095093 -0.24739792 0.074034489 -0.11792185 -200.49686 0 645400 -200.49686 -200.49686 0.030297692 0.029089748 0.014058284 0.047745045 -200.49686 0 645500 -200.49686 -200.49686 0.077431083 0.084442741 0.044397096 0.10345341 -200.49686 0 645600 -200.49686 -200.49686 0.009852789 -0.011979541 -0.0073204795 0.048858388 -200.49686 0 645700 -200.49686 -200.49686 0.00067427791 0.00081290327 -0.0030391254 0.0042490558 -200.49686 0 645800 -200.49686 -200.49686 9.8785674e-05 0.00013994624 9.9538266e-05 5.6872521e-05 -200.49686 0 645854 -200.49686 -200.49686 1.9817631e-05 1.6844369e-05 2.3834183e-05 1.877434e-05 -200.49686 0 Loop time of 38.9574 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 = -200.495659656 -200.496861425 -200.496861425 Force two-norm initial, final = 0.43255 1.73317e-07 Force max component initial, final = 0.35393 9.65757e-08 Final line search alpha, max atom move = 1 9.65757e-08 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.485 | 35.485 | 35.485 | 0.0 | 91.09 Neigh | 1.3521 | 1.3521 | 1.3521 | 0.0 | 3.47 Comm | 0.63599 | 0.63599 | 0.63599 | 0.0 | 1.63 Output | 0.00049996 | 0.00049996 | 0.00049996 | 0.0 | 0.00 Modify | 0.0021815 | 0.0021815 | 0.0021815 | 0.0 | 0.01 Other | | 1.482 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74758 ave 74758 max 74758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74758 Ave neighs/atom = 644.466 Neighbor list builds = 117 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 : 645854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645854 -200.54037 -200.54037 -14.397779 52.869457 -15.875833 -80.186961 -200.54037 0 645900 -200.54129 -200.54129 7.1933214 13.186583 6.0602332 2.3331483 -200.54129 0 646000 -200.5414 -200.5414 0.060831943 -0.24146979 0.28857844 0.13538718 -200.5414 0 646100 -200.54141 -200.54141 0.17348336 0.22695121 0.10247961 0.19101925 -200.54141 0 646200 -200.54141 -200.54141 0.042539235 -0.0033744568 0.066125828 0.064866333 -200.54141 0 646300 -200.54141 -200.54141 -0.010112374 0.035745482 -0.022835704 -0.0432469 -200.54141 0 646400 -200.54141 -200.54141 2.8978244e-06 -2.7765123e-06 3.4046063e-05 -2.2576078e-05 -200.54141 0 646500 -200.54141 -200.54141 -5.5769906e-07 4.1342588e-05 -3.7516514e-05 -5.4991715e-06 -200.54141 0 646600 -200.54141 -200.54141 -8.7684237e-09 3.5505438e-07 4.3750761e-07 -8.1886726e-07 -200.54141 0 646700 -200.54141 -200.54141 2.6646343e-09 2.8054554e-09 3.6201178e-09 1.5683297e-09 -200.54141 0 646735 -200.54141 -200.54141 -1.2415486e-09 -1.1253227e-09 -2.8078178e-10 -2.3185414e-09 -200.54141 0 Loop time of 36.6493 on 1 procs for 881 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.540368892 -200.541407019 -200.541407019 Force two-norm initial, final = 0.399475 1.58917e-11 Force max component initial, final = 0.324866 9.39488e-12 Final line search alpha, max atom move = 1 9.39488e-12 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.636 | 33.636 | 33.636 | 0.0 | 91.78 Neigh | 1.0847 | 1.0847 | 1.0847 | 0.0 | 2.96 Comm | 0.52525 | 0.52525 | 0.52525 | 0.0 | 1.43 Output | 0.00049615 | 0.00049615 | 0.00049615 | 0.0 | 0.00 Modify | 0.0020578 | 0.0020578 | 0.0020578 | 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: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74782 ave 74782 max 74782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74782 Ave neighs/atom = 644.672 Neighbor list builds = 98 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 646735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646735 -200.57757 -200.57757 -11.907836 45.063559 -14.575971 -66.211096 -200.57757 0 646800 -200.57827 -200.57827 0.063401738 -0.33752839 -0.53756818 1.0653018 -200.57827 0 646900 -200.57829 -200.57829 -0.016389226 0.0118682 0.0096613219 -0.0706972 -200.57829 0 647000 -200.57829 -200.57829 -0.081739955 0.10402382 0.12695874 -0.47620243 -200.57829 0 647100 -200.57829 -200.57829 0.0094212233 -0.074070746 0.10877815 -0.0064437339 -200.57829 0 647200 -200.57829 -200.57829 -0.00031847079 -0.0020724896 0.0015415101 -0.00042443291 -200.57829 0 647300 -200.57829 -200.57829 -7.3790439e-05 0.00078082597 -0.0011590309 0.00015683358 -200.57829 0 647400 -200.57829 -200.57829 -5.4442404e-07 -1.1522533e-05 1.7070075e-05 -7.1808143e-06 -200.57829 0 647441 -200.57829 -200.57829 -1.4479569e-09 1.0606301e-09 4.357751e-09 -9.7622517e-09 -200.57829 0 Loop time of 29.6111 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.577568732 -200.578293642 -200.578293642 Force two-norm initial, final = 0.333958 1.1987e-09 Force max component initial, final = 0.268207 3.01037e-10 Final line search alpha, max atom move = 0.5 1.50518e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.863 | 26.863 | 26.863 | 0.0 | 90.72 Neigh | 1.106 | 1.106 | 1.106 | 0.0 | 3.73 Comm | 0.62407 | 0.62407 | 0.62407 | 0.0 | 2.11 Output | 0.00037217 | 0.00037217 | 0.00037217 | 0.0 | 0.00 Modify | 0.0016434 | 0.0016434 | 0.0016434 | 0.0 | 0.01 Other | | 1.016 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74878 ave 74878 max 74878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74878 Ave neighs/atom = 645.5 Neighbor list builds = 98 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 647441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647441 -200.60342 -200.60342 -8.5138311 33.039364 -12.403543 -46.177314 -200.60342 0 647500 -200.60375 -200.60375 0.83593798 -1.0509872 1.0004618 2.5583393 -200.60375 0 647600 -200.60376 -200.60376 0.59688142 1.159478 0.66906839 -0.037902105 -200.60376 0 647700 -200.60376 -200.60376 0.49609685 0.70903901 0.39269518 0.38655636 -200.60376 0 647800 -200.60377 -200.60377 0.039242153 0.73094803 -0.4414973 -0.17172427 -200.60377 0 647900 -200.60378 -200.60378 0.028871708 0.046722003 0.049381119 -0.009487998 -200.60378 0 648000 -200.60378 -200.60378 0.007726179 -0.027937756 0.028151152 0.02296514 -200.60378 0 648100 -200.60378 -200.60378 0.00084976738 0.0017830324 0.00021815977 0.00054810998 -200.60378 0 648200 -200.60378 -200.60378 0.00016561436 0.00015147391 1.947716e-05 0.00032589202 -200.60378 0 648300 -200.60378 -200.60378 -1.0456047e-05 -1.1415799e-06 -1.2367591e-05 -1.785897e-05 -200.60378 0 648400 -200.60378 -200.60378 -6.1981376e-07 -3.5844016e-07 -5.8513605e-07 -9.1586508e-07 -200.60378 0 648459 -200.60378 -200.60378 5.5058037e-07 7.4556334e-07 3.4775456e-07 5.5842321e-07 -200.60378 0 Loop time of 41.6708 on 1 procs for 1018 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 = -200.603419258 -200.603779366 -200.603779366 Force two-norm initial, final = 0.238281 4.34955e-09 Force max component initial, final = 0.187034 3.01889e-09 Final line search alpha, max atom move = 1 3.01889e-09 Iterations, force evaluations = 1018 2035 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.717 | 38.717 | 38.717 | 0.0 | 92.91 Neigh | 0.43779 | 0.43779 | 0.43779 | 0.0 | 1.05 Comm | 0.62513 | 0.62513 | 0.62513 | 0.0 | 1.50 Output | 0.00059128 | 0.00059128 | 0.00059128 | 0.0 | 0.00 Modify | 0.0024233 | 0.0024233 | 0.0024233 | 0.0 | 0.01 Other | | 1.888 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74918 ave 74918 max 74918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74918 Ave neighs/atom = 645.845 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 648459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648459 -200.61485 -200.61485 -3.5226313 18.468639 -8.9195791 -20.116954 -200.61485 0 648500 -200.61492 -200.61492 -0.76995819 -0.72212924 -1.0841267 -0.50361859 -200.61492 0 648600 -200.61493 -200.61493 -0.19133398 -0.82877731 -0.4043997 0.65917507 -200.61493 0 648700 -200.61493 -200.61493 0.028068777 0.49693048 -0.1248916 -0.28783254 -200.61493 0 648800 -200.61493 -200.61493 -0.31770948 -0.15788232 -0.26185708 -0.53338905 -200.61493 0 648900 -200.61493 -200.61493 0.086467968 -0.049375347 0.1687149 0.14006435 -200.61493 0 649000 -200.61493 -200.61493 -0.0064000405 0.092281096 -0.064700206 -0.046781012 -200.61493 0 649100 -200.61493 -200.61493 -0.03492493 -0.047712513 -0.070997885 0.013935609 -200.61493 0 649200 -200.61493 -200.61493 -0.0043093444 0.0081966324 -0.0025551755 -0.01856949 -200.61493 0 649300 -200.61493 -200.61493 0.0014266937 -0.00060754345 -0.00084096857 0.0057285932 -200.61493 0 649400 -200.61493 -200.61493 -2.6993281e-05 4.7543966e-05 6.5977155e-05 -0.00019450096 -200.61493 0 649500 -200.61493 -200.61493 4.578515e-07 -3.1025592e-06 -2.8653114e-06 7.3414251e-06 -200.61493 0 649600 -200.61493 -200.61493 -2.3205903e-08 -6.6850667e-08 -7.8915984e-08 7.6148941e-08 -200.61493 0 649700 -200.61493 -200.61493 2.073278e-09 -7.5755255e-10 4.4207793e-09 2.5566072e-09 -200.61493 0 649782 -200.61493 -200.61493 2.1809226e-10 -4.3440176e-11 -2.6938631e-10 9.6710327e-10 -200.61493 0 Loop time of 53.3539 on 1 procs for 1323 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.614848873 -200.614929535 -200.614929535 Force two-norm initial, final = 0.117632 4.56216e-12 Force max component initial, final = 0.0814741 3.91699e-12 Final line search alpha, max atom move = 1 3.91699e-12 Iterations, force evaluations = 1323 2646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.284 | 50.284 | 50.284 | 0.0 | 94.25 Neigh | 0.28233 | 0.28233 | 0.28233 | 0.0 | 0.53 Comm | 0.77109 | 0.77109 | 0.77109 | 0.0 | 1.45 Output | 0.00071001 | 0.00071001 | 0.00071001 | 0.0 | 0.00 Modify | 0.0031736 | 0.0031736 | 0.0031736 | 0.0 | 0.01 Other | | 2.012 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74894 ave 74894 max 74894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74894 Ave neighs/atom = 645.638 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 : 649782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649782 -200.6102 -200.6102 1.3416451 1.1155872 -5.1240203 8.0333684 -200.6102 0 649800 -200.61022 -200.61022 -2.3216791 -2.506307 -3.4146472 -1.0440832 -200.61022 0 649900 -200.61022 -200.61022 0.022902554 0.26333179 -0.068971151 -0.12565298 -200.61022 0 650000 -200.61022 -200.61022 0.090933927 0.37763449 0.18927367 -0.29410638 -200.61022 0 650100 -200.61022 -200.61022 0.0022686714 0.02616358 -0.0051232868 -0.014234279 -200.61022 0 650200 -200.61022 -200.61022 0.00078719213 0.0043882202 0.0041979719 -0.0062246158 -200.61022 0 650242 -200.61022 -200.61022 0.00011865827 -0.00025762137 4.4167349e-05 0.00056942884 -200.61022 0 Loop time of 18.5387 on 1 procs for 460 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.610198017 -200.610219916 -200.610219916 Force two-norm initial, final = 0.0399866 2.75607e-06 Force max component initial, final = 0.0325343 2.30608e-06 Final line search alpha, max atom move = 1 2.30608e-06 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.458 | 17.458 | 17.458 | 0.0 | 94.17 Neigh | 0.16148 | 0.16148 | 0.16148 | 0.0 | 0.87 Comm | 0.13315 | 0.13315 | 0.13315 | 0.0 | 0.72 Output | 0.00028563 | 0.00028563 | 0.00028563 | 0.0 | 0.00 Modify | 0.001071 | 0.001071 | 0.001071 | 0.0 | 0.01 Other | | 0.7844 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74874 ave 74874 max 74874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74874 Ave neighs/atom = 645.466 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 : 650242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650242 -200.58964 -200.58964 6.782462 -16.092315 -0.72447583 37.164177 -200.58964 0 650300 -200.58986 -200.58986 0.23983245 0.26433078 0.77297473 -0.31780816 -200.58986 0 650400 -200.58986 -200.58986 -0.17128875 -0.77516137 0.057541077 0.20375404 -200.58986 0 650500 -200.58986 -200.58986 0.098540731 -0.32849127 0.25765969 0.36645377 -200.58986 0 650600 -200.58987 -200.58987 0.037279748 0.072259136 0.055328276 -0.015748167 -200.58987 0 650700 -200.58987 -200.58987 0.0086179152 -0.023852416 0.022385174 0.027320988 -200.58987 0 650800 -200.58987 -200.58987 0.0012379144 -0.0028266739 0.0027650877 0.0037753293 -200.58987 0 650900 -200.58987 -200.58987 0.00061856046 -5.0812192e-06 0.00035543392 0.0015053287 -200.58987 0 650932 -200.58987 -200.58987 0.00016050054 0.00016231818 -0.00011070421 0.00042988765 -200.58987 0 Loop time of 28.1756 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 = -200.589638723 -200.589866333 -200.589866333 Force two-norm initial, final = 0.16684 5.34381e-06 Force max component initial, final = 0.150513 1.74087e-06 Final line search alpha, max atom move = 1 1.74087e-06 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.134 | 26.134 | 26.134 | 0.0 | 92.75 Neigh | 0.38284 | 0.38284 | 0.38284 | 0.0 | 1.36 Comm | 0.56496 | 0.56496 | 0.56496 | 0.0 | 2.01 Output | 0.00040865 | 0.00040865 | 0.00040865 | 0.0 | 0.00 Modify | 0.001647 | 0.001647 | 0.001647 | 0.0 | 0.01 Other | | 1.092 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74914 ave 74914 max 74914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74914 Ave neighs/atom = 645.81 Neighbor list builds = 35 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 650932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650932 -200.55514 -200.55514 11.379159 -31.737236 3.0906284 62.784084 -200.55514 0 651000 -200.55574 -200.55574 1.2099159 1.9091593 -1.4264954 3.1470837 -200.55574 0 651100 -200.55576 -200.55576 -0.11307764 -2.2840533 0.65168679 1.2931336 -200.55576 0 651200 -200.55576 -200.55576 0.25560992 0.5136543 -0.45045585 0.70363131 -200.55576 0 651300 -200.55576 -200.55576 0.19119314 0.01957406 0.064397472 0.48960788 -200.55576 0 651400 -200.55576 -200.55576 0.14167591 0.062718635 0.24213614 0.12017297 -200.55576 0 651500 -200.55576 -200.55576 -0.0051241161 0.002406106 0.087973529 -0.10575198 -200.55576 0 651600 -200.55576 -200.55576 -0.013445944 0.014801324 0.012975107 -0.068114262 -200.55576 0 651700 -200.55576 -200.55576 -0.00015902894 -0.00045176109 -0.00036944698 0.00034412127 -200.55576 0 651800 -200.55576 -200.55576 0.0005830873 0.00041148336 0.00065005809 0.00068772045 -200.55576 0 651900 -200.55576 -200.55576 -6.9115853e-09 6.3171787e-08 9.8341877e-08 -1.8224842e-07 -200.55576 0 651915 -200.55576 -200.55576 2.1406773e-07 1.4428487e-07 2.7425498e-07 2.2366333e-07 -200.55576 0 Loop time of 40.7596 on 1 procs for 983 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.555140387 -200.555764846 -200.555764846 Force two-norm initial, final = 0.289661 1.74811e-09 Force max component initial, final = 0.254287 1.11083e-09 Final line search alpha, max atom move = 1 1.11083e-09 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.137 | 37.137 | 37.137 | 0.0 | 91.11 Neigh | 1.1431 | 1.1431 | 1.1431 | 0.0 | 2.80 Comm | 0.76917 | 0.76917 | 0.76917 | 0.0 | 1.89 Output | 0.021039 | 0.021039 | 0.021039 | 0.0 | 0.05 Modify | 0.0023141 | 0.0023141 | 0.0023141 | 0.0 | 0.01 Other | | 1.687 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74862 ave 74862 max 74862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74862 Ave neighs/atom = 645.362 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 : 651915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651915 -200.51005 -200.51005 15.077308 -44.720148 6.2454023 83.70667 -200.51005 0 652000 -200.51108 -200.51108 0.14788098 -0.12153312 1.0864204 -0.52124433 -200.51108 0 652100 -200.51111 -200.51111 1.8236998 1.2594118 -0.84482293 5.0565105 -200.51111 0 652200 -200.51111 -200.51111 -0.19009996 -0.18672573 -0.20952884 -0.17404532 -200.51111 0 652300 -200.51111 -200.51111 -0.01237428 -0.015047042 -0.0057199715 -0.016355827 -200.51111 0 652400 -200.51111 -200.51111 -0.00087072882 0.005127124 -0.013293182 0.005553871 -200.51111 0 652500 -200.51111 -200.51111 -0.0028542831 -0.0067517353 -0.0031825195 0.0013714055 -200.51111 0 652600 -200.51111 -200.51111 -0.00094971559 -0.0012292529 -0.0010773413 -0.00054255254 -200.51111 0 652652 -200.51111 -200.51111 -4.8018687e-07 -1.1073442e-05 -1.1811483e-05 2.1444365e-05 -200.51111 0 Loop time of 31.1225 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 = -200.510046848 -200.511114878 -200.511114878 Force two-norm initial, final = 0.390955 1.35923e-07 Force max component initial, final = 0.339062 8.68471e-08 Final line search alpha, max atom move = 1 8.68471e-08 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.019 | 28.019 | 28.019 | 0.0 | 90.03 Neigh | 1.3087 | 1.3087 | 1.3087 | 0.0 | 4.21 Comm | 0.55726 | 0.55726 | 0.55726 | 0.0 | 1.79 Output | 0.00039148 | 0.00039148 | 0.00039148 | 0.0 | 0.00 Modify | 0.0017519 | 0.0017519 | 0.0017519 | 0.0 | 0.01 Other | | 1.235 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74798 ave 74798 max 74798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74798 Ave neighs/atom = 644.81 Neighbor list builds = 124 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 652652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652652 -200.45837 -200.45837 17.523808 -52.976863 8.4799846 97.068303 -200.45837 0 652700 -200.45969 -200.45969 -1.0858963 -0.31211225 0.28642734 -3.2320039 -200.45969 0 652800 -200.45977 -200.45977 0.50692013 0.34971187 -0.10188756 1.2729361 -200.45977 0 652900 -200.45977 -200.45977 0.058391758 0.1413244 -0.0045433339 0.038394205 -200.45977 0 653000 -200.45977 -200.45977 0.032868248 -0.02086004 0.11226265 0.0072021331 -200.45977 0 653100 -200.45977 -200.45977 0.074393505 0.079246797 0.081424564 0.062509153 -200.45977 0 653200 -200.45977 -200.45977 -0.0006817667 -0.0021869523 0.00043875267 -0.00029710052 -200.45977 0 653300 -200.45977 -200.45977 0.00015429673 5.2242511e-05 0.00020069833 0.00020994934 -200.45977 0 653400 -200.45977 -200.45977 1.4933385e-06 8.4656702e-06 2.5278036e-06 -6.5134583e-06 -200.45977 0 653500 -200.45977 -200.45977 9.1104797e-09 -1.6733311e-07 -1.452722e-08 2.0919177e-07 -200.45977 0 653537 -200.45977 -200.45977 -7.4956878e-09 -1.4509977e-08 -2.4848936e-08 1.687185e-08 -200.45977 0 Loop time of 36.4174 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 = -200.458367266 -200.459772425 -200.459772425 Force two-norm initial, final = 0.455845 1.38135e-10 Force max component initial, final = 0.393239 1.00672e-10 Final line search alpha, max atom move = 1 1.00672e-10 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.711 | 33.711 | 33.711 | 0.0 | 92.57 Neigh | 0.72025 | 0.72025 | 0.72025 | 0.0 | 1.98 Comm | 0.53057 | 0.53057 | 0.53057 | 0.0 | 1.46 Output | 0.02098 | 0.02098 | 0.02098 | 0.0 | 0.06 Modify | 0.0021257 | 0.0021257 | 0.0021257 | 0.0 | 0.01 Other | | 1.432 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74738 ave 74738 max 74738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74738 Ave neighs/atom = 644.293 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 : 653537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653537 -200.43148 -200.43148 9.2563155 -1.5732036 -22.687363 52.029513 -200.43148 0 653600 -200.43188 -200.43188 -3.9761688 -7.400257 -3.9244288 -0.60382048 -200.43188 0 653700 -200.43188 -200.43188 0.21795039 0.33244674 0.057425848 0.26397858 -200.43188 0 653800 -200.43188 -200.43188 0.17006424 0.12526029 0.036539218 0.34839322 -200.43188 0 653900 -200.43188 -200.43188 0.2384349 0.16848219 0.14424243 0.40258007 -200.43188 0 654000 -200.43188 -200.43188 -0.0081948935 -0.10670438 0.025640381 0.056479322 -200.43188 0 654100 -200.43188 -200.43188 -0.012960388 -0.018873091 -0.02016001 0.00015193714 -200.43188 0 654200 -200.43188 -200.43188 -0.0052536863 -0.011491267 -0.0060269231 0.0017571308 -200.43188 0 654300 -200.43188 -200.43188 -7.3745684e-05 -0.00023994674 -0.00065610363 0.00067481332 -200.43188 0 654400 -200.43188 -200.43188 -2.6478845e-05 -3.0838245e-05 -1.8689024e-05 -2.9909267e-05 -200.43188 0 654492 -200.43188 -200.43188 -2.3527707e-07 -1.1572329e-07 -3.6634156e-07 -2.2376636e-07 -200.43188 0 Loop time of 39.0383 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 = -200.431483551 -200.43188335 -200.43188335 Force two-norm initial, final = 0.233748 1.81254e-09 Force max component initial, final = 0.210815 1.48464e-09 Final line search alpha, max atom move = 1 1.48464e-09 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.351 | 36.351 | 36.351 | 0.0 | 93.12 Neigh | 0.39581 | 0.39581 | 0.39581 | 0.0 | 1.01 Comm | 0.75124 | 0.75124 | 0.75124 | 0.0 | 1.92 Output | 0.00050855 | 0.00050855 | 0.00050855 | 0.0 | 0.00 Modify | 0.018579 | 0.018579 | 0.018579 | 0.0 | 0.05 Other | | 1.521 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74750 ave 74750 max 74750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74750 Ave neighs/atom = 644.397 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 654492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654492 -200.37232 -200.37232 20.033486 -56.435427 5.2264746 111.30941 -200.37232 0 654500 -200.37351 -200.37351 21.228679 -5.4779283 49.717067 19.446897 -200.37351 0 654600 -200.37403 -200.37403 -2.0591552 -0.50868996 -3.9807065 -1.6880691 -200.37403 0 654700 -200.37408 -200.37408 0.20085022 1.0561079 -0.50362272 0.050065501 -200.37408 0 654800 -200.37408 -200.37408 -0.36697312 0.0065268199 -0.93853521 -0.16891098 -200.37408 0 654900 -200.37409 -200.37409 -0.002224438 -0.0010295625 0.07076222 -0.076405971 -200.37409 0 655000 -200.37409 -200.37409 -0.040082328 -0.14147292 -0.15659697 0.1778229 -200.37409 0 655100 -200.37409 -200.37409 -0.022704889 0.036003627 0.062444766 -0.16656306 -200.37409 0 655200 -200.37409 -200.37409 0.06146585 0.042480914 0.052847783 0.089068854 -200.37409 0 655300 -200.37409 -200.37409 0.0015717428 0.0011628181 -6.7768528e-05 0.0036201787 -200.37409 0 655400 -200.37409 -200.37409 -0.00044530187 -0.00048388168 -0.00081471555 -3.7308384e-05 -200.37409 0 655500 -200.37409 -200.37409 -5.5871037e-05 -0.00018377011 0.00044387354 -0.00042771653 -200.37409 0 655600 -200.37409 -200.37409 3.2800918e-05 4.431956e-05 4.919349e-05 4.8897035e-06 -200.37409 0 655700 -200.37409 -200.37409 -5.2331846e-08 1.0293839e-06 -7.2975394e-06 6.1111599e-06 -200.37409 0 655800 -200.37409 -200.37409 -1.0949101e-06 -1.6617781e-06 -4.8585807e-07 -1.1370941e-06 -200.37409 0 655900 -200.37409 -200.37409 1.1186449e-07 -2.2311655e-07 -1.1037884e-07 6.6908886e-07 -200.37409 0 656000 -200.37409 -200.37409 2.7674608e-09 4.2726712e-09 -3.2760483e-09 7.3057594e-09 -200.37409 0 656100 -200.37409 -200.37409 -5.3214122e-09 -4.8137344e-10 -4.1827161e-09 -1.1300147e-08 -200.37409 0 656196 -200.37409 -200.37409 4.3262387e-10 -3.7241803e-11 2.3590843e-10 1.099205e-09 -200.37409 0 Loop time of 70.4473 on 1 procs for 1704 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.372321262 -200.37408697 -200.37408697 Force two-norm initial, final = 0.513624 4.91881e-12 Force max component initial, final = 0.451049 4.45333e-12 Final line search alpha, max atom move = 1 4.45333e-12 Iterations, force evaluations = 1704 3407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.458 | 64.458 | 64.458 | 0.0 | 91.50 Neigh | 1.8116 | 1.8116 | 1.8116 | 0.0 | 2.57 Comm | 1.23 | 1.23 | 1.23 | 0.0 | 1.75 Output | 0.02133 | 0.02133 | 0.02133 | 0.0 | 0.03 Modify | 0.020333 | 0.020333 | 0.020333 | 0.0 | 0.03 Other | | 2.906 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74946 ave 74946 max 74946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74946 Ave neighs/atom = 646.086 Neighbor list builds = 151 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 656196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656196 -200.3164 -200.3164 19.420437 -57.038574 6.1265577 109.17333 -200.3164 0 656200 -200.31738 -200.31738 11.206071 60.515545 -62.795384 35.898051 -200.31738 0 656300 -200.31801 -200.31801 -0.76615435 0.93800731 -2.00357 -1.2329004 -200.31801 0 656400 -200.31803 -200.31803 -0.10848631 0.42561268 -0.30752365 -0.44354796 -200.31803 0 656500 -200.31804 -200.31804 0.28535439 0.82945124 0.45815688 -0.43154493 -200.31804 0 656600 -200.31805 -200.31805 0.17796931 0.057341594 0.19485005 0.28171628 -200.31805 0 656700 -200.31805 -200.31805 -0.024588515 -0.011231193 0.11762208 -0.18015643 -200.31805 0 656800 -200.31805 -200.31805 -0.01356053 -0.0027458375 -0.020716534 -0.017219217 -200.31805 0 656900 -200.31805 -200.31805 0.00021040309 0.0076591897 -0.0016488426 -0.0053791378 -200.31805 0 657000 -200.31805 -200.31805 -0.00054701325 -0.00096918719 -6.9335322e-05 -0.00060251724 -200.31805 0 657100 -200.31805 -200.31805 1.710064e-05 -0.0015725632 3.4437559e-05 0.0015894276 -200.31805 0 657200 -200.31805 -200.31805 2.3383104e-05 -3.1853815e-05 0.00015550636 -5.3503231e-05 -200.31805 0 657291 -200.31805 -200.31805 -5.9391409e-07 -6.2643876e-07 -5.9236768e-07 -5.6293585e-07 -200.31805 0 Loop time of 45.564 on 1 procs for 1095 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.316396497 -200.318048989 -200.318048989 Force two-norm initial, final = 0.506996 1.943e-08 Force max component initial, final = 0.442481 5.51228e-09 Final line search alpha, max atom move = 0.5 2.75614e-09 Iterations, force evaluations = 1095 2190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.28 | 41.28 | 41.28 | 0.0 | 90.60 Neigh | 1.4178 | 1.4178 | 1.4178 | 0.0 | 3.11 Comm | 0.85459 | 0.85459 | 0.85459 | 0.0 | 1.88 Output | 0.00060201 | 0.00060201 | 0.00060201 | 0.0 | 0.00 Modify | 0.018872 | 0.018872 | 0.018872 | 0.0 | 0.04 Other | | 1.993 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74726 ave 74726 max 74726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74726 Ave neighs/atom = 644.19 Neighbor list builds = 130 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 : 657291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657291 -200.26531 -200.26531 17.966822 -53.387074 6.3349195 100.95262 -200.26531 0 657300 -200.2663 -200.2663 -28.743826 -53.277811 11.621388 -44.575054 -200.2663 0 657400 -200.26667 -200.26667 0.59992539 -0.3592877 -0.42951789 2.5885818 -200.26667 0 657500 -200.26669 -200.26669 -0.0082247387 0.11607936 -0.24887538 0.1081218 -200.26669 0 657600 -200.26669 -200.26669 0.029063065 0.031355319 0.0033705554 0.052463321 -200.26669 0 657700 -200.26669 -200.26669 -0.073552012 0.0077767717 -0.17523563 -0.053197176 -200.26669 0 657800 -200.26669 -200.26669 -0.00081101795 0.0012440216 -0.00033691521 -0.0033401603 -200.26669 0 657900 -200.26669 -200.26669 0.00015581013 2.3730233e-05 -0.00046410052 0.00090780069 -200.26669 0 658000 -200.26669 -200.26669 -2.3169521e-07 1.1581892e-06 0.00015446285 -0.00015631612 -200.26669 0 658100 -200.26669 -200.26669 -6.676704e-08 -1.3686758e-07 -1.1413189e-08 -5.2020354e-08 -200.26669 0 658163 -200.26669 -200.26669 -1.8159454e-09 2.5108081e-09 -3.8149245e-10 -7.5771519e-09 -200.26669 0 Loop time of 36.2444 on 1 procs for 872 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.26530737 -200.266692215 -200.266692215 Force two-norm initial, final = 0.470145 3.92499e-11 Force max component initial, final = 0.40924 3.07113e-11 Final line search alpha, max atom move = 1 3.07113e-11 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.148 | 33.148 | 33.148 | 0.0 | 91.46 Neigh | 1.11 | 1.11 | 1.11 | 0.0 | 3.06 Comm | 0.56862 | 0.56862 | 0.56862 | 0.0 | 1.57 Output | 0.020877 | 0.020877 | 0.020877 | 0.0 | 0.06 Modify | 0.04275 | 0.04275 | 0.04275 | 0.0 | 0.12 Other | | 1.354 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74906 ave 74906 max 74906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74906 Ave neighs/atom = 645.741 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 : 658163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658163 -200.2213 -200.2213 15.543063 -46.882278 5.8768085 87.63466 -200.2213 0 658200 -200.22223 -200.22223 -1.2083538 1.6760316 -3.2638737 -2.0372194 -200.22223 0 658300 -200.22232 -200.22232 -1.897306 -2.0680429 -1.9063825 -1.7174926 -200.22232 0 658400 -200.22233 -200.22233 -0.45218356 0.066772193 -1.400827 -0.022495897 -200.22233 0 658500 -200.22233 -200.22233 -0.2201083 -0.50988972 0.20292038 -0.35335558 -200.22233 0 658600 -200.22233 -200.22233 0.038452994 0.19149215 -0.097896343 0.021763179 -200.22233 0 658700 -200.22233 -200.22233 0.04028857 -0.0036106962 0.14131749 -0.016841082 -200.22233 0 658800 -200.22233 -200.22233 0.11648604 0.17171871 0.019206681 0.15853272 -200.22233 0 658900 -200.22233 -200.22233 -0.00057265692 -0.00086466384 -0.0032839225 0.0024306156 -200.22233 0 659000 -200.22233 -200.22233 0.002344985 0.0016462238 0.0011808815 0.0042078497 -200.22233 0 659100 -200.22233 -200.22233 0.0035341939 0.00034296093 0.0015302279 0.0087293929 -200.22233 0 659154 -200.22233 -200.22233 0.0023670891 0.0022733045 0.00043095547 0.0043970073 -200.22233 0 Loop time of 41.3867 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 = -200.221303389 -200.222331388 -200.222331388 Force two-norm initial, final = 0.409234 3.1008e-05 Force max component initial, final = 0.355318 1.78254e-05 Final line search alpha, max atom move = 1 1.78254e-05 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.886 | 37.886 | 37.886 | 0.0 | 91.54 Neigh | 1.2489 | 1.2489 | 1.2489 | 0.0 | 3.02 Comm | 0.82966 | 0.82966 | 0.82966 | 0.0 | 2.00 Output | 0.00057149 | 0.00057149 | 0.00057149 | 0.0 | 0.00 Modify | 0.0023241 | 0.0023241 | 0.0023241 | 0.0 | 0.01 Other | | 1.419 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74882 ave 74882 max 74882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74882 Ave neighs/atom = 645.534 Neighbor list builds = 119 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 : 659154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659154 -200.18605 -200.18605 12.507752 -37.814941 4.9081118 70.430084 -200.18605 0 659200 -200.18667 -200.18667 0.36805731 0.83082085 0.32869274 -0.055341639 -200.18667 0 659300 -200.18671 -200.18671 -0.61813343 -2.4337327 -2.8005048 3.3798371 -200.18671 0 659400 -200.18671 -200.18671 0.89397952 1.0872647 0.75149635 0.84317756 -200.18671 0 659500 -200.18671 -200.18671 -0.028669389 0.002009168 -0.056381236 -0.031636098 -200.18671 0 659600 -200.18671 -200.18671 0.04813473 0.020536591 0.038791424 0.085076175 -200.18671 0 659700 -200.18671 -200.18671 -0.030573319 -0.051147549 -0.04121934 0.00064693333 -200.18671 0 659800 -200.18671 -200.18671 0.0016780048 -2.7981716e-05 0.012733059 -0.0076710635 -200.18671 0 659812 -200.18671 -200.18671 0.018330911 0.03038448 0.010496681 0.014111572 -200.18671 0 Loop time of 27.1282 on 1 procs for 658 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.18604756 -200.186708496 -200.186708496 Force two-norm initial, final = 0.32923 0.000142964 Force max component initial, final = 0.285605 0.000123251 Final line search alpha, max atom move = 1 0.000123251 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.989 | 24.989 | 24.989 | 0.0 | 92.12 Neigh | 0.56205 | 0.56205 | 0.56205 | 0.0 | 2.07 Comm | 0.62127 | 0.62127 | 0.62127 | 0.0 | 2.29 Output | 0.00043488 | 0.00043488 | 0.00043488 | 0.0 | 0.00 Modify | 0.0015149 | 0.0015149 | 0.0015149 | 0.0 | 0.01 Other | | 0.9536 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74838 ave 74838 max 74838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74838 Ave neighs/atom = 645.155 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 659812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659812 -200.16073 -200.16073 8.7249384 -27.565388 3.4190542 50.321149 -200.16073 0 659900 -200.16107 -200.16107 -0.19345904 -0.26362484 -0.22237141 -0.094380889 -200.16107 0 660000 -200.16107 -200.16107 -0.027972671 -0.0050349229 0.0051572059 -0.084040297 -200.16107 0 660100 -200.16107 -200.16107 -0.076357243 -0.040381964 -0.070243513 -0.11844625 -200.16107 0 660200 -200.16107 -200.16107 -0.0349911 -0.043169258 -0.044666615 -0.017137428 -200.16107 0 660300 -200.16107 -200.16107 -0.007732726 -0.0061025783 -0.00090289511 -0.016192705 -200.16107 0 660400 -200.16107 -200.16107 0.00079802268 0.0013571034 0.00054139717 0.00049556744 -200.16107 0 660487 -200.16107 -200.16107 -0.00060591812 0.00016750862 -0.0012972852 -0.0006879778 -200.16107 0 Loop time of 27.9588 on 1 procs for 675 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 = -200.160730347 -200.161072622 -200.161072622 Force two-norm initial, final = 0.236328 6.97709e-06 Force max component initial, final = 0.204085 5.26156e-06 Final line search alpha, max atom move = 1 5.26156e-06 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.825 | 25.825 | 25.825 | 0.0 | 92.37 Neigh | 0.5225 | 0.5225 | 0.5225 | 0.0 | 1.87 Comm | 0.41429 | 0.41429 | 0.41429 | 0.0 | 1.48 Output | 0.020712 | 0.020712 | 0.020712 | 0.0 | 0.07 Modify | 0.017926 | 0.017926 | 0.017926 | 0.0 | 0.06 Other | | 1.159 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9574 ave 9574 max 9574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74794 ave 74794 max 74794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74794 Ave neighs/atom = 644.776 Neighbor list builds = 44 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 660487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660487 -200.1461 -200.1461 5.1471014 -16.059328 2.2054084 29.295224 -200.1461 0 660500 -200.1462 -200.1462 1.8597708 -4.015386 3.5095929 6.0851054 -200.1462 0 660600 -200.14622 -200.14622 -0.22969997 -0.20034172 0.011687073 -0.50044526 -200.14622 0 660700 -200.14622 -200.14622 -0.38906948 -0.43824165 -0.35738635 -0.37158045 -200.14622 0 660800 -200.14622 -200.14622 -0.079622847 -0.14971452 -0.14591238 0.056758361 -200.14622 0 660900 -200.14622 -200.14622 0.11817537 0.096088311 0.21437378 0.044064016 -200.14622 0 661000 -200.14622 -200.14622 0.065072789 0.056159378 0.095937849 0.043121142 -200.14622 0 661100 -200.14622 -200.14622 -0.00030022444 -0.0013760437 -0.0012040959 0.0016794662 -200.14622 0 661200 -200.14622 -200.14622 1.1955153e-05 0.0012622876 -0.0027482647 0.0015218426 -200.14622 0 Loop time of 30.7254 on 1 procs for 713 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 = -200.146099949 -200.146218529 -200.146218529 Force two-norm initial, final = 0.137696 1.37581e-05 Force max component initial, final = 0.118822 1.11473e-05 Final line search alpha, max atom move = 1 1.11473e-05 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.962 | 28.962 | 28.962 | 0.0 | 94.26 Neigh | 0.26094 | 0.26094 | 0.26094 | 0.0 | 0.85 Comm | 0.45408 | 0.45408 | 0.45408 | 0.0 | 1.48 Output | 0.0003624 | 0.0003624 | 0.0003624 | 0.0 | 0.00 Modify | 0.0017309 | 0.0017309 | 0.0017309 | 0.0 | 0.01 Other | | 1.047 | | | 3.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9574 ave 9574 max 9574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74798 ave 74798 max 74798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74798 Ave neighs/atom = 644.81 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 661200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661200 -200.14258 -200.14258 1.1515082 -4.2016093 0.64809491 7.0080389 -200.14258 0 661300 -200.14259 -200.14259 0.26397608 0.644502 0.089644421 0.057781828 -200.14259 0 661400 -200.14259 -200.14259 0.089517546 -0.031877775 0.1625881 0.13784232 -200.14259 0 661500 -200.14259 -200.14259 0.10532859 0.096451468 -0.059108421 0.27864273 -200.14259 0 661600 -200.14259 -200.14259 -0.023493093 -0.023858651 -0.0094120627 -0.037208567 -200.14259 0 661700 -200.14259 -200.14259 -0.031917211 -0.066211079 -0.099327963 0.06978741 -200.14259 0 661800 -200.14259 -200.14259 0.0024815011 -0.0033605331 0.0021999787 0.0086050576 -200.14259 0 661885 -200.14259 -200.14259 0.00084678238 0.00073193765 0.00031764552 0.001490764 -200.14259 0 Loop time of 29.2965 on 1 procs for 685 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 = -200.142575636 -200.142587279 -200.142587279 Force two-norm initial, final = 0.0340186 6.92167e-06 Force max component initial, final = 0.0284265 6.04687e-06 Final line search alpha, max atom move = 1 6.04687e-06 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.752 | 27.752 | 27.752 | 0.0 | 94.73 Neigh | 0.048871 | 0.048871 | 0.048871 | 0.0 | 0.17 Comm | 0.43184 | 0.43184 | 0.43184 | 0.0 | 1.47 Output | 0.0003531 | 0.0003531 | 0.0003531 | 0.0 | 0.00 Modify | 0.0024419 | 0.0024419 | 0.0024419 | 0.0 | 0.01 Other | | 1.061 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9574 ave 9574 max 9574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74822 ave 74822 max 74822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74822 Ave neighs/atom = 645.017 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 : 661885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661885 -200.15025 -200.15025 -2.5204749 8.2852181 -0.89409754 -14.952545 -200.15025 0 661900 -200.15028 -200.15028 0.47975635 0.72364331 0.73523532 -0.019609585 -200.15028 0 662000 -200.15028 -200.15028 -0.1344259 -0.20332291 0.087368036 -0.28732284 -200.15028 0 662100 -200.15028 -200.15028 -0.13655673 -0.17995885 -0.038730166 -0.19098116 -200.15028 0 662200 -200.15028 -200.15028 -0.060734605 -0.050278212 -0.20632636 0.074400754 -200.15028 0 662300 -200.15028 -200.15028 -0.014948004 0.007076065 0.01007854 -0.061998617 -200.15028 0 662400 -200.15028 -200.15028 -0.014579174 -0.011446371 -0.023158205 -0.0091329447 -200.15028 0 662500 -200.15028 -200.15028 -0.018517362 -0.01748142 -0.037001249 -0.0010694176 -200.15028 0 662600 -200.15028 -200.15028 -0.00037688779 0.0025975585 -0.0029675043 -0.00076071763 -200.15028 0 662700 -200.15028 -200.15028 -0.01027029 -0.0094393599 -0.011899929 -0.0094715812 -200.15028 0 662800 -200.15028 -200.15028 1.7630236e-05 -0.00021499487 0.00083521056 -0.00056732499 -200.15028 0 662900 -200.15028 -200.15028 0.00022574655 0.00014218951 0.00034427765 0.0001907725 -200.15028 0 663000 -200.15028 -200.15028 1.3367124e-05 8.1728848e-05 7.7278753e-05 -0.00011890623 -200.15028 0 663100 -200.15028 -200.15028 -1.0650656e-07 -4.5335505e-08 -2.3163839e-07 -4.2545795e-08 -200.15028 0 663200 -200.15028 -200.15028 -4.2447357e-09 7.4704051e-09 -1.2889797e-08 -7.3148153e-09 -200.15028 0 663300 -200.15028 -200.15028 -1.6842491e-09 -5.2405663e-10 -1.704137e-09 -2.8245536e-09 -200.15028 0 663361 -200.15028 -200.15028 -6.3241891e-10 -2.3898068e-09 1.5096931e-09 -1.017143e-09 -200.15028 0 Loop time of 61.8074 on 1 procs for 1476 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 = -200.150249633 -200.150284416 -200.150284416 Force two-norm initial, final = 0.0705204 1.23544e-11 Force max component initial, final = 0.0606523 9.69319e-12 Final line search alpha, max atom move = 1 9.69319e-12 Iterations, force evaluations = 1476 2951 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.896 | 57.896 | 57.896 | 0.0 | 93.67 Neigh | 0.24302 | 0.24302 | 0.24302 | 0.0 | 0.39 Comm | 1.1486 | 1.1486 | 1.1486 | 0.0 | 1.86 Output | 0.00085402 | 0.00085402 | 0.00085402 | 0.0 | 0.00 Modify | 0.024006 | 0.024006 | 0.024006 | 0.0 | 0.04 Other | | 2.495 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74774 ave 74774 max 74774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74774 Ave neighs/atom = 644.603 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 : 663361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663361 -200.16891 -200.16891 -6.608566 19.734827 -2.6474326 -36.913092 -200.16891 0 663400 -200.16908 -200.16908 1.8165571 2.7483785 1.7149923 0.9863005 -200.16908 0 663500 -200.16909 -200.16909 -0.20726171 0.4014709 0.12033611 -1.1435922 -200.16909 0 663600 -200.16909 -200.16909 -0.024934981 -0.12206751 0.043207896 0.004054665 -200.16909 0 663700 -200.16909 -200.16909 0.091169335 0.034248325 0.45745846 -0.21819878 -200.16909 0 663800 -200.16909 -200.16909 0.052444623 -0.019065038 0.015948272 0.16045064 -200.16909 0 663900 -200.16909 -200.16909 0.0041711216 0.0010265795 -0.0011985196 0.012685305 -200.16909 0 664000 -200.16909 -200.16909 -0.011597437 -0.010253968 -0.010549259 -0.013989086 -200.16909 0 664081 -200.16909 -200.16909 0.0014561921 -0.00039092982 -0.00014344463 0.0049029509 -200.16909 0 Loop time of 29.7211 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 = -200.168905971 -200.169090856 -200.169090856 Force two-norm initial, final = 0.172423 2.02617e-05 Force max component initial, final = 0.149727 1.98883e-05 Final line search alpha, max atom move = 1 1.98883e-05 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.43 | 27.43 | 27.43 | 0.0 | 92.29 Neigh | 0.49447 | 0.49447 | 0.49447 | 0.0 | 1.66 Comm | 0.44835 | 0.44835 | 0.44835 | 0.0 | 1.51 Output | 0.00038838 | 0.00038838 | 0.00038838 | 0.0 | 0.00 Modify | 0.0016778 | 0.0016778 | 0.0016778 | 0.0 | 0.01 Other | | 1.347 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74830 ave 74830 max 74830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74830 Ave neighs/atom = 645.086 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 : 664081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664081 -200.198 -200.198 -9.6736338 30.876119 -3.7798974 -56.117122 -200.198 0 664100 -200.19836 -200.19836 1.0994194 -0.74828795 1.4396071 2.606939 -200.19836 0 664200 -200.19844 -200.19844 0.34911959 0.28668969 0.80235633 -0.041687251 -200.19844 0 664300 -200.19844 -200.19844 0.08825357 -0.0085722776 0.068598894 0.20473409 -200.19844 0 664400 -200.19844 -200.19844 0.0030122074 -0.12204395 0.071324204 0.05975637 -200.19844 0 664500 -200.19844 -200.19844 0.12476706 0.066590733 0.12351751 0.18419293 -200.19844 0 664600 -200.19844 -200.19844 -0.037214783 0.037291109 -0.11326048 -0.035674979 -200.19844 0 664700 -200.19844 -200.19844 0.0084183858 -0.0035333888 -0.0090090571 0.037797603 -200.19844 0 664800 -200.19844 -200.19844 -0.0028580199 -0.0011083352 -0.0036914734 -0.0037742511 -200.19844 0 664900 -200.19844 -200.19844 0.00068460678 0.00055532202 0.00076369426 0.00073480406 -200.19844 0 664906 -200.19844 -200.19844 0.001211484 0.0015551777 0.0010351271 0.0010441474 -200.19844 0 Loop time of 34.1364 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 = -200.198002487 -200.198440485 -200.198440485 Force two-norm initial, final = 0.263784 9.0533e-06 Force max component initial, final = 0.227606 6.3061e-06 Final line search alpha, max atom move = 1 6.3061e-06 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.476 | 31.476 | 31.476 | 0.0 | 92.21 Neigh | 0.68865 | 0.68865 | 0.68865 | 0.0 | 2.02 Comm | 0.69461 | 0.69461 | 0.69461 | 0.0 | 2.03 Output | 0.00049663 | 0.00049663 | 0.00049663 | 0.0 | 0.00 Modify | 0.0019813 | 0.0019813 | 0.0019813 | 0.0 | 0.01 Other | | 1.274 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74830 ave 74830 max 74830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74830 Ave neighs/atom = 645.086 Neighbor list builds = 64 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 : 664906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664906 -200.23663 -200.23663 -13.53916 39.592147 -5.4347604 -74.774868 -200.23663 0 665000 -200.23739 -200.23739 -0.25124587 -0.54947972 -0.29609309 0.091835189 -200.23739 0 665100 -200.2374 -200.2374 0.063599827 -0.039946096 0.37084259 -0.14009702 -200.2374 0 665200 -200.2374 -200.2374 -0.013759353 -0.015556286 -0.0095553026 -0.016166471 -200.2374 0 665300 -200.2374 -200.2374 -0.095873993 -0.12313006 -0.12300612 -0.041485796 -200.2374 0 665400 -200.2374 -200.2374 0.0032606788 0.023096423 0.060912839 -0.074227226 -200.2374 0 665500 -200.2374 -200.2374 -0.0094719027 -0.028960727 -0.017637502 0.018182521 -200.2374 0 665600 -200.2374 -200.2374 0.02231383 0.012518564 0.0031703153 0.05125261 -200.2374 0 665700 -200.2374 -200.2374 -0.010328872 -0.018687664 -0.031289037 0.018990085 -200.2374 0 665800 -200.2374 -200.2374 -0.0035692225 -0.005360739 -0.014772862 0.0094259331 -200.2374 0 665900 -200.2374 -200.2374 0.0027139668 0.01404371 0.0103852 -0.016287009 -200.2374 0 666000 -200.2374 -200.2374 0.0070498445 0.014723931 0.013540517 -0.0071149137 -200.2374 0 666100 -200.2374 -200.2374 0.0047454649 0.002604135 0.0033112158 0.0083210438 -200.2374 0 666200 -200.2374 -200.2374 0.0047391591 0.0025470889 0.0032676707 0.0084027176 -200.2374 0 666300 -200.2374 -200.2374 0.0039762379 0.0028301792 0.0018962484 0.0072022862 -200.2374 0 666390 -200.2374 -200.2374 -3.5807056e-05 0.00085429241 0.0013171485 -0.0022788621 -200.2374 0 Loop time of 60.9862 on 1 procs for 1484 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.236631817 -200.237403282 -200.237403282 Force two-norm initial, final = 0.348495 1.26352e-05 Force max component initial, final = 0.303251 9.24296e-06 Final line search alpha, max atom move = 1 9.24296e-06 Iterations, force evaluations = 1484 2968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.186 | 56.186 | 56.186 | 0.0 | 92.13 Neigh | 0.98585 | 0.98585 | 0.98585 | 0.0 | 1.62 Comm | 0.98159 | 0.98159 | 0.98159 | 0.0 | 1.61 Output | 0.00080204 | 0.00080204 | 0.00080204 | 0.0 | 0.00 Modify | 0.04036 | 0.04036 | 0.04036 | 0.0 | 0.07 Other | | 2.791 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74838 ave 74838 max 74838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74838 Ave neighs/atom = 645.155 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 : 666390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666390 -200.28342 -200.28342 -15.988726 47.209803 -5.8445663 -89.331415 -200.28342 0 666400 -200.28423 -200.28423 -11.045653 -38.910996 5.3119228 0.46211255 -200.28423 0 666500 -200.28453 -200.28453 -0.25181473 -0.28699449 0.49936828 -0.96781798 -200.28453 0 666600 -200.28454 -200.28454 0.18914596 0.20384234 0.25372924 0.10986632 -200.28454 0 666700 -200.28455 -200.28455 0.071454611 0.11231615 0.20093504 -0.098887351 -200.28455 0 666800 -200.28455 -200.28455 0.0071868894 -0.0055396843 0.006797542 0.02030281 -200.28455 0 666900 -200.28455 -200.28455 0.026390738 0.030116214 0.025131695 0.023924305 -200.28455 0 667000 -200.28455 -200.28455 0.0042051087 0.0037704326 0.0046401059 0.0042047878 -200.28455 0 667100 -200.28455 -200.28455 -0.027838111 -0.020723855 -0.020867489 -0.041922988 -200.28455 0 667200 -200.28455 -200.28455 -0.003486987 -0.00030104784 -0.0054503481 -0.0047095649 -200.28455 0 667300 -200.28455 -200.28455 4.7092241e-05 0.00020260169 0.00020136685 -0.00026269182 -200.28455 0 667389 -200.28455 -200.28455 2.2879156e-06 -1.3320264e-06 6.0303034e-06 2.1654696e-06 -200.28455 0 Loop time of 41.3848 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 = -200.283420243 -200.284545491 -200.284545491 Force two-norm initial, final = 0.416007 2.66372e-08 Force max component initial, final = 0.362232 2.44508e-08 Final line search alpha, max atom move = 1 2.44508e-08 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.008 | 38.008 | 38.008 | 0.0 | 91.84 Neigh | 0.98685 | 0.98685 | 0.98685 | 0.0 | 2.38 Comm | 0.68721 | 0.68721 | 0.68721 | 0.0 | 1.66 Output | 0.00056505 | 0.00056505 | 0.00056505 | 0.0 | 0.00 Modify | 0.022799 | 0.022799 | 0.022799 | 0.0 | 0.06 Other | | 1.68 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74878 ave 74878 max 74878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74878 Ave neighs/atom = 645.5 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 : 667389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667389 -200.33649 -200.33649 -17.484727 52.699831 -5.6979767 -99.456035 -200.33649 0 667400 -200.3376 -200.3376 -6.1286667 -3.2587412 -6.8537686 -8.2734901 -200.3376 0 667500 -200.3379 -200.3379 -2.6235288 -3.6725896 -3.9985387 -0.19945822 -200.3379 0 667600 -200.33793 -200.33793 -1.0653529 -0.45605181 -2.6714673 -0.068539633 -200.33793 0 667700 -200.33793 -200.33793 0.010542079 -0.072477245 -0.17735229 0.28145578 -200.33793 0 667800 -200.33793 -200.33793 0.0078739325 -0.0073102465 0.0030619069 0.027870137 -200.33793 0 667900 -200.33793 -200.33793 0.006599429 0.0069506554 0.00067257809 0.012175054 -200.33793 0 668000 -200.33793 -200.33793 0.0017865154 0.0030348772 0.0034888978 -0.0011642289 -200.33793 0 668100 -200.33793 -200.33793 -6.2650516e-06 3.3958168e-05 4.4540126e-05 -9.7293449e-05 -200.33793 0 668200 -200.33793 -200.33793 1.4670137e-06 1.7566337e-06 2.2280463e-06 4.1636102e-07 -200.33793 0 668203 -200.33793 -200.33793 3.1481364e-09 7.5854104e-08 -6.4421361e-08 -1.9883335e-09 -200.33793 0 Loop time of 34.2032 on 1 procs for 814 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.336490449 -200.337926208 -200.337926208 Force two-norm initial, final = 0.463292 1.36007e-09 Force max component initial, final = 0.40322 3.07389e-10 Final line search alpha, max atom move = 0.5 1.53695e-10 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.988 | 30.988 | 30.988 | 0.0 | 90.60 Neigh | 1.3098 | 1.3098 | 1.3098 | 0.0 | 3.83 Comm | 0.4901 | 0.4901 | 0.4901 | 0.0 | 1.43 Output | 0.000525 | 0.000525 | 0.000525 | 0.0 | 0.00 Modify | 0.038642 | 0.038642 | 0.038642 | 0.0 | 0.11 Other | | 1.376 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74730 ave 74730 max 74730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74730 Ave neighs/atom = 644.224 Neighbor list builds = 108 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 : 668203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668203 -200.39335 -200.39335 -18.731433 54.458866 -5.4889293 -105.16423 -200.39335 0 668300 -200.39498 -200.39498 -3.4368987 -1.3572621 -5.2177981 -3.735636 -200.39498 0 668400 -200.395 -200.395 0.35261302 0.55434463 0.82371162 -0.32021719 -200.395 0 668500 -200.395 -200.395 -0.068932377 -0.075045953 0.0099496602 -0.14170084 -200.395 0 668600 -200.395 -200.395 0.00014894866 0.00046990008 0.00084612093 -0.00086917503 -200.395 0 668646 -200.395 -200.395 0.0027101597 -0.0080336212 0.0026009634 0.013563137 -200.395 0 Loop time of 19.2678 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 = -200.393353228 -200.394998344 -200.394998344 Force two-norm initial, final = 0.487425 6.60843e-05 Force max component initial, final = 0.426282 5.49885e-05 Final line search alpha, max atom move = 1 5.49885e-05 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.921 | 16.921 | 16.921 | 0.0 | 87.82 Neigh | 1.273 | 1.273 | 1.273 | 0.0 | 6.61 Comm | 0.31187 | 0.31187 | 0.31187 | 0.0 | 1.62 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.00 Modify | 0.00106 | 0.00106 | 0.00106 | 0.0 | 0.01 Other | | 0.7605 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74766 ave 74766 max 74766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74766 Ave neighs/atom = 644.534 Neighbor list builds = 110 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 668646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668646 -200.45092 -200.45092 -18.854276 52.949568 -4.4180616 -105.09433 -200.45092 0 668700 -200.45254 -200.45254 -0.6122017 -0.94106441 -1.6095268 0.71398607 -200.45254 0 668800 -200.4526 -200.4526 -0.56341671 -0.13061284 -0.68127963 -0.87835766 -200.4526 0 668900 -200.4526 -200.4526 -0.15579706 -0.066928537 -0.19453142 -0.20593124 -200.4526 0 669000 -200.4526 -200.4526 0.31341116 0.44460858 0.21831652 0.27730839 -200.4526 0 669100 -200.4526 -200.4526 -0.079551901 -0.13820067 0.010992597 -0.11144763 -200.4526 0 669200 -200.4526 -200.4526 -0.014126019 -0.023864595 -0.00809642 -0.010417041 -200.4526 0 669300 -200.4526 -200.4526 -0.0042738052 0.00056045416 -0.006046202 -0.0073356679 -200.4526 0 669400 -200.4526 -200.4526 0.00019138917 -0.002260599 0.00024159094 0.0025931756 -200.4526 0 669500 -200.4526 -200.4526 4.469091e-05 1.2721083e-05 5.6516357e-05 6.483529e-05 -200.4526 0 669600 -200.4526 -200.4526 3.1813611e-07 -3.3150659e-07 1.4190492e-06 -1.331343e-07 -200.4526 0 669700 -200.4526 -200.4526 4.2953807e-09 1.1478698e-08 1.6915402e-08 -1.5507957e-08 -200.4526 0 669728 -200.4526 -200.4526 -1.7857216e-08 2.9807092e-08 -1.8983195e-08 -6.4395544e-08 -200.4526 0 Loop time of 44.6046 on 1 procs for 1082 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.450923156 -200.452604298 -200.452604298 Force two-norm initial, final = 0.484243 2.99471e-10 Force max component initial, final = 0.425916 2.61029e-10 Final line search alpha, max atom move = 1 2.61029e-10 Iterations, force evaluations = 1082 2163 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.278 | 41.278 | 41.278 | 0.0 | 92.54 Neigh | 0.74442 | 0.74442 | 0.74442 | 0.0 | 1.67 Comm | 0.89896 | 0.89896 | 0.89896 | 0.0 | 2.02 Output | 0.00062275 | 0.00062275 | 0.00062275 | 0.0 | 0.00 Modify | 0.0025506 | 0.0025506 | 0.0025506 | 0.0 | 0.01 Other | | 1.68 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9574 ave 9574 max 9574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74798 ave 74798 max 74798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74798 Ave neighs/atom = 644.81 Neighbor list builds = 69 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 669728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669728 -200.50555 -200.50555 -17.492962 47.759293 -2.1435816 -98.094599 -200.50555 0 669800 -200.50703 -200.50703 -0.26345556 4.6015985 -3.5047461 -1.8872191 -200.50703 0 669900 -200.50706 -200.50706 -0.042636802 0.085439602 -0.077479323 -0.13587069 -200.50706 0 670000 -200.50706 -200.50706 -0.044063047 -0.036748157 0.12698461 -0.22242559 -200.50706 0 670100 -200.50706 -200.50706 -0.0021988812 -0.0020935602 -0.009001924 0.0044988407 -200.50706 0 670200 -200.50706 -200.50706 -0.0010402829 -0.0013703152 -0.0015961324 -0.00015440114 -200.50706 0 670291 -200.50706 -200.50706 0.0001638698 -0.00038873198 0.00087790762 2.4337643e-06 -200.50706 0 Loop time of 23.8828 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 = -200.505552669 -200.507061032 -200.507061032 Force two-norm initial, final = 0.448878 3.91904e-06 Force max component initial, final = 0.397472 3.55692e-06 Final line search alpha, max atom move = 1 3.55692e-06 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.617 | 21.617 | 21.617 | 0.0 | 90.51 Neigh | 0.94965 | 0.94965 | 0.94965 | 0.0 | 3.98 Comm | 0.42013 | 0.42013 | 0.42013 | 0.0 | 1.76 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.00 Modify | 0.0013554 | 0.0013554 | 0.0013554 | 0.0 | 0.01 Other | | 0.8945 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74842 ave 74842 max 74842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74842 Ave neighs/atom = 645.19 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 : 670291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670291 -200.55325 -200.55325 -15.312705 38.486105 0.5528912 -84.977112 -200.55325 0 670300 -200.55401 -200.55401 -3.1439294 5.4349771 -40.210574 25.343809 -200.55401 0 670400 -200.55437 -200.55437 0.84544724 0.016873271 1.3155616 1.2039069 -200.55437 0 670500 -200.55439 -200.55439 -0.54544006 0.270361 -0.26141185 -1.6452693 -200.55439 0 670600 -200.55439 -200.55439 -0.32595038 0.78311841 -0.35140603 -1.4095635 -200.55439 0 670700 -200.5544 -200.5544 -0.0042759301 -0.2038418 0.10679335 0.084220662 -200.5544 0 670800 -200.5544 -200.5544 0.024649574 0.30084965 -0.11394807 -0.11295286 -200.5544 0 670900 -200.5544 -200.5544 -0.0090734523 0.046326486 -0.008905197 -0.064641646 -200.5544 0 671000 -200.5544 -200.5544 0.0034235948 -0.0094277605 0.011272751 0.0084257942 -200.5544 0 671100 -200.5544 -200.5544 -6.8959637e-05 -5.8655547e-05 3.2227771e-05 -0.00018045113 -200.5544 0 671114 -200.5544 -200.5544 -3.8266726e-05 -0.0001276552 2.1296048e-05 -8.4410288e-06 -200.5544 0 Loop time of 34.9171 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 = -200.553248802 -200.554398007 -200.554398007 Force two-norm initial, final = 0.38388 1.01329e-06 Force max component initial, final = 0.344261 5.16952e-07 Final line search alpha, max atom move = 1 5.16952e-07 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.483 | 31.483 | 31.483 | 0.0 | 90.16 Neigh | 1.4744 | 1.4744 | 1.4744 | 0.0 | 4.22 Comm | 0.58857 | 0.58857 | 0.58857 | 0.0 | 1.69 Output | 0.0004766 | 0.0004766 | 0.0004766 | 0.0 | 0.00 Modify | 0.0019648 | 0.0019648 | 0.0019648 | 0.0 | 0.01 Other | | 1.369 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74890 ave 74890 max 74890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74890 Ave neighs/atom = 645.603 Neighbor list builds = 128 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 671114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671114 -200.5901 -200.5901 -11.764627 25.767389 3.9950665 -65.056336 -200.5901 0 671200 -200.59077 -200.59077 -1.0353849 -2.6052354 1.1686674 -1.6695868 -200.59077 0 671300 -200.59078 -200.59078 -0.21021254 0.089390758 0.10379339 -0.82382177 -200.59078 0 671400 -200.59078 -200.59078 -0.027086697 0.19808149 -0.13893888 -0.1404027 -200.59078 0 671500 -200.59078 -200.59078 -0.15445329 -0.26722805 -0.14399961 -0.052132217 -200.59078 0 671600 -200.59078 -200.59078 0.0014324349 0.029897376 0.02383559 -0.049435662 -200.59078 0 671700 -200.59078 -200.59078 0.001466495 -0.0048019339 0.01680633 -0.0076049111 -200.59078 0 671800 -200.59078 -200.59078 -0.0002145447 -8.0425299e-05 0.0002673707 -0.00083057949 -200.59078 0 671900 -200.59078 -200.59078 0.0001975465 0.00028525492 4.1691105e-05 0.00026569349 -200.59078 0 672000 -200.59078 -200.59078 -8.7966737e-09 5.300983e-08 1.1718227e-07 -1.9658212e-07 -200.59078 0 672100 -200.59078 -200.59078 -1.1806178e-09 -3.4218615e-09 -3.3154794e-10 2.1155595e-10 -200.59078 0 672155 -200.59078 -200.59078 3.998816e-09 7.2506449e-09 2.553754e-09 2.1920491e-09 -200.59078 0 Loop time of 43.1508 on 1 procs for 1041 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.59009907 -200.590784641 -200.590784641 Force two-norm initial, final = 0.288628 3.25542e-11 Force max component initial, final = 0.263519 2.93612e-11 Final line search alpha, max atom move = 1 2.93612e-11 Iterations, force evaluations = 1041 2082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.415 | 39.415 | 39.415 | 0.0 | 91.34 Neigh | 1.0904 | 1.0904 | 1.0904 | 0.0 | 2.53 Comm | 0.85945 | 0.85945 | 0.85945 | 0.0 | 1.99 Output | 0.00053883 | 0.00053883 | 0.00053883 | 0.0 | 0.00 Modify | 0.0024576 | 0.0024576 | 0.0024576 | 0.0 | 0.01 Other | | 1.783 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74922 ave 74922 max 74922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74922 Ave neighs/atom = 645.879 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 : 672155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672155 -200.61289 -200.61289 -7.1973416 10.320804 8.2326162 -40.145445 -200.61289 0 672200 -200.61313 -200.61313 0.2543753 0.31484696 5.532856 -5.084577 -200.61313 0 672300 -200.61315 -200.61315 -0.072129712 0.18711886 -0.20500511 -0.19850289 -200.61315 0 672400 -200.61315 -200.61315 0.044090095 -0.021222585 0.022799096 0.13069377 -200.61315 0 672500 -200.61315 -200.61315 0.013625442 -0.1192755 -0.033885604 0.19403743 -200.61315 0 672600 -200.61315 -200.61315 -0.00014943233 0.00013074771 -0.0026246278 0.0020455831 -200.61315 0 672700 -200.61315 -200.61315 0.002539617 -0.0010799773 0.0018296552 0.006869173 -200.61315 0 672800 -200.61315 -200.61315 0.0004058396 0.00020309306 0.0004909064 0.00052351935 -200.61315 0 672824 -200.61315 -200.61315 4.8609634e-05 0.00015836605 -0.00016618745 0.0001536503 -200.61315 0 Loop time of 27.5059 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 = -200.612885624 -200.613151274 -200.613151274 Force two-norm initial, final = 0.174222 3.20201e-06 Force max component initial, final = 0.162596 6.73031e-07 Final line search alpha, max atom move = 1 6.73031e-07 Iterations, force evaluations = 669 1337 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.523 | 25.523 | 25.523 | 0.0 | 92.79 Neigh | 0.45457 | 0.45457 | 0.45457 | 0.0 | 1.65 Comm | 0.50969 | 0.50969 | 0.50969 | 0.0 | 1.85 Output | 0.00038099 | 0.00038099 | 0.00038099 | 0.0 | 0.00 Modify | 0.0016119 | 0.0016119 | 0.0016119 | 0.0 | 0.01 Other | | 1.017 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74886 ave 74886 max 74886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74886 Ave neighs/atom = 645.569 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 672824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672824 -200.61973 -200.61973 -2.288562 -7.4836697 12.392755 -11.774772 -200.61973 0 672900 -200.61976 -200.61976 0.14369857 0.074695596 0.030001102 0.32639902 -200.61976 0 673000 -200.61976 -200.61976 0.17925071 0.41001494 0.034895342 0.092841838 -200.61976 0 673100 -200.61976 -200.61976 0.21056907 0.15255202 0.10514548 0.3740097 -200.61976 0 673200 -200.61976 -200.61976 -0.041468935 -0.0090300326 -0.084488404 -0.030888369 -200.61976 0 673300 -200.61976 -200.61976 -0.0056926394 -0.0019119758 -0.0095744848 -0.0055914576 -200.61976 0 673400 -200.61976 -200.61976 -0.00045498888 -0.0025929592 0.0022484253 -0.0010204327 -200.61976 0 673500 -200.61976 -200.61976 -0.00030531739 -0.0004340163 -0.00019549286 -0.000286443 -200.61976 0 673600 -200.61976 -200.61976 -5.5739045e-06 -3.5360536e-05 4.6473778e-06 1.3991444e-05 -200.61976 0 673700 -200.61976 -200.61976 -3.9278438e-06 9.271016e-07 -2.1310247e-06 -1.0579608e-05 -200.61976 0 673800 -200.61976 -200.61976 -7.6443482e-07 1.8994029e-05 2.8105784e-06 -2.4097912e-05 -200.61976 0 673878 -200.61976 -200.61976 -2.2051951e-05 -1.9927825e-05 -2.7204587e-05 -1.9023441e-05 -200.61976 0 Loop time of 42.6701 on 1 procs for 1054 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.619727723 -200.619762351 -200.619762351 Force two-norm initial, final = 0.0764374 1.56979e-07 Force max component initial, final = 0.0501896 1.10166e-07 Final line search alpha, max atom move = 1 1.10166e-07 Iterations, force evaluations = 1054 2107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.019 | 40.019 | 40.019 | 0.0 | 93.79 Neigh | 0.19849 | 0.19849 | 0.19849 | 0.0 | 0.47 Comm | 0.7117 | 0.7117 | 0.7117 | 0.0 | 1.67 Output | 0.02097 | 0.02097 | 0.02097 | 0.0 | 0.05 Modify | 0.0025115 | 0.0025115 | 0.0025115 | 0.0 | 0.01 Other | | 1.717 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74894 ave 74894 max 74894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74894 Ave neighs/atom = 645.638 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 673878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673878 -200.61054 -200.61054 2.9039824 -24.165146 16.11041 16.766683 -200.61054 0 673900 -200.61059 -200.61059 -0.30716013 -1.25433 -0.33928484 0.67213443 -200.61059 0 674000 -200.6106 -200.6106 -0.089564427 -0.4797652 -0.13413711 0.34520902 -200.6106 0 674100 -200.6106 -200.6106 0.10120089 -0.14687586 0.33850322 0.11197531 -200.6106 0 674200 -200.6106 -200.6106 0.16901629 0.11795411 0.37339774 0.015697018 -200.6106 0 674300 -200.6106 -200.6106 -0.021776778 -0.0078873064 -0.02099417 -0.036448859 -200.6106 0 674400 -200.6106 -200.6106 -0.00079184636 -0.00078257097 -0.0014593128 -0.00013365532 -200.6106 0 674500 -200.6106 -200.6106 -0.00074784309 -0.0015507462 -0.00016303769 -0.00052974538 -200.6106 0 674531 -200.6106 -200.6106 -0.00015519021 -0.00024837298 1.5068335e-05 -0.00023226598 -200.6106 0 Loop time of 26.7974 on 1 procs for 653 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.610535115 -200.610600718 -200.610600718 Force two-norm initial, final = 0.136625 2.53223e-06 Force max component initial, final = 0.0978647 1.00605e-06 Final line search alpha, max atom move = 1 1.00605e-06 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.813 | 24.813 | 24.813 | 0.0 | 92.59 Neigh | 0.47073 | 0.47073 | 0.47073 | 0.0 | 1.76 Comm | 0.45147 | 0.45147 | 0.45147 | 0.0 | 1.68 Output | 0.00039077 | 0.00039077 | 0.00039077 | 0.0 | 0.00 Modify | 0.0015175 | 0.0015175 | 0.0015175 | 0.0 | 0.01 Other | | 1.061 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74878 ave 74878 max 74878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74878 Ave neighs/atom = 645.5 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 : 674531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674531 -200.58706 -200.58706 7.5062955 -39.337323 19.208048 42.648162 -200.58706 0 674600 -200.58737 -200.58737 -0.17499773 -0.43864524 0.17800023 -0.26434818 -200.58737 0 674700 -200.58738 -200.58738 -0.029862166 -0.033892123 -0.011919222 -0.043775152 -200.58738 0 674800 -200.58738 -200.58738 -0.038128077 0.024481482 -0.05189623 -0.086969484 -200.58738 0 674900 -200.58738 -200.58738 0.00045322642 -0.0091336698 0.0082833888 0.0022099603 -200.58738 0 675000 -200.58738 -200.58738 2.3023695e-06 3.7230023e-05 -7.1354173e-06 -2.3187497e-05 -200.58738 0 675087 -200.58738 -200.58738 -1.637956e-06 -3.738292e-06 5.6220308e-09 -1.1811982e-06 -200.58738 0 Loop time of 22.8983 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 = -200.587059197 -200.587375468 -200.587375468 Force two-norm initial, final = 0.249929 1.61147e-08 Force max component initial, final = 0.172722 1.51446e-08 Final line search alpha, max atom move = 1 1.51446e-08 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.956 | 20.956 | 20.956 | 0.0 | 91.52 Neigh | 0.42553 | 0.42553 | 0.42553 | 0.0 | 1.86 Comm | 0.40087 | 0.40087 | 0.40087 | 0.0 | 1.75 Output | 0.016651 | 0.016651 | 0.016651 | 0.0 | 0.07 Modify | 0.017672 | 0.017672 | 0.017672 | 0.0 | 0.08 Other | | 1.082 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74742 ave 74742 max 74742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74742 Ave neighs/atom = 644.328 Neighbor list builds = 42 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 675087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675087 -200.55248 -200.55248 11.478857 -50.518516 21.646637 63.308449 -200.55248 0 675100 -200.55299 -200.55299 3.5047854 -8.8639367 -5.8964723 25.274765 -200.55299 0 675200 -200.55311 -200.55311 2.2100196 2.629343 2.8937406 1.1069752 -200.55311 0 675300 -200.55313 -200.55313 0.52919372 1.1574851 -1.3140977 1.7441937 -200.55313 0 675400 -200.55313 -200.55313 0.10179598 0.13517519 0.46410055 -0.29388781 -200.55313 0 675500 -200.55313 -200.55313 0.2377734 0.1495196 0.36789104 0.19590956 -200.55313 0 675600 -200.55313 -200.55313 0.039813264 -0.054654322 0.092649398 0.081444718 -200.55313 0 675700 -200.55313 -200.55313 -0.022176286 0.14174032 -0.086867607 -0.12140158 -200.55313 0 675800 -200.55313 -200.55313 0.047403847 0.018801595 0.031925258 0.091484688 -200.55313 0 675900 -200.55313 -200.55313 -0.0020009634 -0.0079546777 -0.0090231707 0.010974958 -200.55313 0 675930 -200.55313 -200.55313 -9.8488623e-05 -0.00017975262 -0.00013846833 2.2755076e-05 -200.55313 0 Loop time of 36.1891 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 = -200.552475411 -200.553130705 -200.553130705 Force two-norm initial, final = 0.343346 1.3324e-06 Force max component initial, final = 0.256412 7.28337e-07 Final line search alpha, max atom move = 1 7.28337e-07 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.152 | 32.152 | 32.152 | 0.0 | 88.84 Neigh | 2.1125 | 2.1125 | 2.1125 | 0.0 | 5.84 Comm | 0.59265 | 0.59265 | 0.59265 | 0.0 | 1.64 Output | 0.00049639 | 0.00049639 | 0.00049639 | 0.0 | 0.00 Modify | 0.0020559 | 0.0020559 | 0.0020559 | 0.0 | 0.01 Other | | 1.329 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74738 ave 74738 max 74738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74738 Ave neighs/atom = 644.293 Neighbor list builds = 179 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 : 675930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675930 -200.51069 -200.51069 14.128379 -57.872123 22.649255 77.608006 -200.51069 0 676000 -200.51161 -200.51161 -0.95955261 -5.423819 -5.4476461 7.9928073 -200.51161 0 676100 -200.51164 -200.51164 0.19582936 0.26482333 0.38614092 -0.063476171 -200.51164 0 676200 -200.51164 -200.51164 -0.040489594 0.031959129 -0.040602948 -0.11282496 -200.51164 0 676300 -200.51164 -200.51164 0.030297494 0.033636369 0.018458756 0.038797357 -200.51164 0 676400 -200.51164 -200.51164 -0.00039274862 -0.0052921697 0.00048817563 0.0036257482 -200.51164 0 676500 -200.51164 -200.51164 -5.0265112e-05 -0.00010268399 -1.5368345e-05 -3.2743005e-05 -200.51164 0 676600 -200.51164 -200.51164 -2.4391799e-07 -8.4138172e-07 7.0175371e-07 -5.9212597e-07 -200.51164 0 676664 -200.51164 -200.51164 2.9491884e-08 -3.1684418e-07 -1.1919408e-07 5.2451391e-07 -200.51164 0 Loop time of 30.5913 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 = -200.510694288 -200.511638704 -200.511638704 Force two-norm initial, final = 0.407436 2.55616e-09 Force max component initial, final = 0.314361 2.12426e-09 Final line search alpha, max atom move = 1 2.12426e-09 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.542 | 27.542 | 27.542 | 0.0 | 90.03 Neigh | 0.86384 | 0.86384 | 0.86384 | 0.0 | 2.82 Comm | 0.65715 | 0.65715 | 0.65715 | 0.0 | 2.15 Output | 0.00037694 | 0.00037694 | 0.00037694 | 0.0 | 0.00 Modify | 0.0017662 | 0.0017662 | 0.0017662 | 0.0 | 0.01 Other | | 1.527 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74702 ave 74702 max 74702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74702 Ave neighs/atom = 643.983 Neighbor list builds = 74 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 : 676664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676664 -200.46577 -200.46577 15.380309 -60.40561 22.00149 84.545048 -200.46577 0 676700 -200.46678 -200.46678 -4.9249872 -17.685831 -0.73125407 3.6421231 -200.46678 0 676800 -200.46683 -200.46683 0.92248872 0.78481405 0.86681792 1.1158342 -200.46683 0 676900 -200.46684 -200.46684 0.44973216 0.8270498 -0.085165416 0.60731211 -200.46684 0 677000 -200.46684 -200.46684 0.29316582 0.94017409 0.074732663 -0.13540928 -200.46684 0 677100 -200.46685 -200.46685 0.017911908 0.0588024 0.0078141218 -0.012880797 -200.46685 0 677200 -200.46685 -200.46685 -0.035946022 -0.052052453 -0.00011424539 -0.055671366 -200.46685 0 677300 -200.46685 -200.46685 0.0039404559 -0.0017625709 0.0099990084 0.0035849303 -200.46685 0 677400 -200.46685 -200.46685 0.00025274387 -0.000769978 0.0018832285 -0.00035501892 -200.46685 0 677500 -200.46685 -200.46685 -6.7247388e-05 -9.2724655e-05 9.6150776e-05 -0.00020516829 -200.46685 0 677600 -200.46685 -200.46685 0.00014205004 7.8001229e-05 -0.00010171498 0.00044986387 -200.46685 0 677700 -200.46685 -200.46685 -2.4071875e-07 3.4660677e-06 -2.1942814e-07 -3.9687958e-06 -200.46685 0 677800 -200.46685 -200.46685 -1.7238864e-09 -3.1941627e-08 2.6727616e-08 4.2351348e-11 -200.46685 0 677900 -200.46685 -200.46685 -1.6480593e-08 -3.6928149e-08 8.2457433e-09 -2.0759374e-08 -200.46685 0 677921 -200.46685 -200.46685 5.0840461e-09 6.9934312e-09 1.4125374e-08 -5.8666672e-09 -200.46685 0 Loop time of 51.4986 on 1 procs for 1257 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.465765671 -200.466852165 -200.466852165 Force two-norm initial, final = 0.435436 6.89721e-11 Force max component initial, final = 0.342505 5.72223e-11 Final line search alpha, max atom move = 1 5.72223e-11 Iterations, force evaluations = 1257 2514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.661 | 47.661 | 47.661 | 0.0 | 92.55 Neigh | 0.97443 | 0.97443 | 0.97443 | 0.0 | 1.89 Comm | 0.66537 | 0.66537 | 0.66537 | 0.0 | 1.29 Output | 0.021152 | 0.021152 | 0.021152 | 0.0 | 0.04 Modify | 0.0030692 | 0.0030692 | 0.0030692 | 0.0 | 0.01 Other | | 2.174 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74722 ave 74722 max 74722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74722 Ave neighs/atom = 644.155 Neighbor list builds = 74 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 677921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677921 -200.42134 -200.42134 14.889102 -59.585362 20.43367 83.819 -200.42134 0 678000 -200.42236 -200.42236 -0.52661133 -4.7648286 -4.3312535 7.5162481 -200.42236 0 678100 -200.42239 -200.42239 0.3080224 1.0190893 0.74755821 -0.84258031 -200.42239 0 678200 -200.42239 -200.42239 -0.19733363 -0.29467407 -0.16522313 -0.13210368 -200.42239 0 678300 -200.42239 -200.42239 0.041272548 0.0002615749 0.05785968 0.065696388 -200.42239 0 678400 -200.42239 -200.42239 0.0091242108 -0.007344563 0.025445587 0.0092716087 -200.42239 0 678500 -200.42239 -200.42239 0.011610907 0.01849622 0.009299389 0.0070371107 -200.42239 0 678600 -200.42239 -200.42239 0.0024104563 0.0026625969 0.00343692 0.0011318519 -200.42239 0 678700 -200.42239 -200.42239 -0.00033140798 7.9414354e-05 -0.00037171975 -0.00070191854 -200.42239 0 678800 -200.42239 -200.42239 -0.00032729535 -0.00034889562 -0.00035481844 -0.000278172 -200.42239 0 678804 -200.42239 -200.42239 -5.9840088e-05 -0.00012934751 0.00031875606 -0.00036892881 -200.42239 0 Loop time of 36.5741 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 = -200.421335892 -200.422394486 -200.422394486 Force two-norm initial, final = 0.429983 2.04603e-06 Force max component initial, final = 0.339611 1.49456e-06 Final line search alpha, max atom move = 1 1.49456e-06 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.584 | 33.584 | 33.584 | 0.0 | 91.82 Neigh | 0.91491 | 0.91491 | 0.91491 | 0.0 | 2.50 Comm | 0.59723 | 0.59723 | 0.59723 | 0.0 | 1.63 Output | 0.00054908 | 0.00054908 | 0.00054908 | 0.0 | 0.00 Modify | 0.0021384 | 0.0021384 | 0.0021384 | 0.0 | 0.01 Other | | 1.476 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74710 ave 74710 max 74710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74710 Ave neighs/atom = 644.052 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 : 678804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678804 -200.38049 -200.38049 13.976875 -53.986013 18.143376 77.773264 -200.38049 0 678900 -200.38138 -200.38138 -4.5200532 -5.7902283 -1.4771319 -6.2927995 -200.38138 0 679000 -200.38138 -200.38138 -0.016734186 -0.3603487 -0.12917217 0.4393183 -200.38138 0 679100 -200.38138 -200.38138 0.015718902 0.020756289 0.013158642 0.013241777 -200.38138 0 679200 -200.38138 -200.38138 0.0091728221 0.0067538976 0.019998693 0.00076587528 -200.38138 0 679300 -200.38138 -200.38138 -0.0072790917 -0.026884653 -0.0042147969 0.0092621745 -200.38138 0 679400 -200.38138 -200.38138 -0.022104854 -0.02053855 -0.00073315013 -0.045042862 -200.38138 0 679500 -200.38138 -200.38138 -0.0023263455 0.0034995703 0.0032340603 -0.013712667 -200.38138 0 679570 -200.38138 -200.38138 0.00034035061 -0.0030844787 0.0014565619 0.0026489686 -200.38138 0 Loop time of 31.7127 on 1 procs for 766 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.380492734 -200.381384604 -200.381384604 Force two-norm initial, final = 0.395413 2.38292e-05 Force max component initial, final = 0.315162 1.25045e-05 Final line search alpha, max atom move = 1 1.25045e-05 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.96 | 28.96 | 28.96 | 0.0 | 91.32 Neigh | 0.68216 | 0.68216 | 0.68216 | 0.0 | 2.15 Comm | 0.69168 | 0.69168 | 0.69168 | 0.0 | 2.18 Output | 0.00038147 | 0.00038147 | 0.00038147 | 0.0 | 0.00 Modify | 0.0018227 | 0.0018227 | 0.0018227 | 0.0 | 0.01 Other | | 1.376 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74658 ave 74658 max 74658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74658 Ave neighs/atom = 643.603 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 : 679570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679570 -200.34565 -200.34565 11.973379 -46.046476 15.020611 66.946001 -200.34565 0 679600 -200.34623 -200.34623 0.16375655 0.91505838 1.1158809 -1.5396696 -200.34623 0 679700 -200.3463 -200.3463 1.9148053 1.5062688 3.769535 0.46861204 -200.3463 0 679800 -200.3463 -200.3463 0.14400226 -0.056205193 0.18623036 0.30198163 -200.3463 0 679900 -200.3463 -200.3463 -0.17769786 -0.22056693 -0.2026967 -0.10982994 -200.3463 0 680000 -200.3463 -200.3463 -0.028962635 -0.0080943745 -0.039167615 -0.039625914 -200.3463 0 680100 -200.3463 -200.3463 -0.0033527682 -0.0056629316 -0.0065600563 0.0021646834 -200.3463 0 680200 -200.3463 -200.3463 -0.0034618901 -0.0043731977 -0.015678278 0.0096658054 -200.3463 0 680300 -200.3463 -200.3463 2.8795441e-06 6.0040494e-05 -5.6278879e-05 4.877018e-06 -200.3463 0 Loop time of 30.1402 on 1 procs for 730 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.345652484 -200.346303512 -200.346303512 Force two-norm initial, final = 0.338967 1.24129e-06 Force max component initial, final = 0.271322 2.69805e-07 Final line search alpha, max atom move = 0.5 1.34902e-07 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.852 | 27.852 | 27.852 | 0.0 | 92.41 Neigh | 0.63941 | 0.63941 | 0.63941 | 0.0 | 2.12 Comm | 0.49031 | 0.49031 | 0.49031 | 0.0 | 1.63 Output | 0.00037408 | 0.00037408 | 0.00037408 | 0.0 | 0.00 Modify | 0.042475 | 0.042475 | 0.042475 | 0.0 | 0.14 Other | | 1.116 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74574 ave 74574 max 74574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74574 Ave neighs/atom = 642.879 Neighbor list builds = 56 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 680300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680300 -200.31863 -200.31863 9.4442649 -35.438558 11.312353 52.459 -200.31863 0 680400 -200.31902 -200.31902 0.11086738 0.56414867 0.42422926 -0.6557758 -200.31902 0 680500 -200.31902 -200.31902 0.12881167 0.40718098 0.32173439 -0.34248038 -200.31902 0 680600 -200.31902 -200.31902 -0.068559778 -0.51377596 -0.3863819 0.69447853 -200.31902 0 680700 -200.31902 -200.31902 -0.005624326 -0.30579984 0.2655226 0.023404264 -200.31902 0 680800 -200.31902 -200.31902 -0.0063257564 -0.00051761348 -0.0059131264 -0.012546529 -200.31902 0 680900 -200.31902 -200.31902 0.0052220125 0.0037755843 -0.007149984 0.019040437 -200.31902 0 680958 -200.31902 -200.31902 0.0011453717 0.0014235854 -0.0016570492 0.0036695789 -200.31902 0 Loop time of 27.1496 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 = -200.31863037 -200.319022883 -200.319022883 Force two-norm initial, final = 0.263842 1.94615e-05 Force max component initial, final = 0.212632 1.48726e-05 Final line search alpha, max atom move = 1 1.48726e-05 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.826 | 24.826 | 24.826 | 0.0 | 91.44 Neigh | 0.48331 | 0.48331 | 0.48331 | 0.0 | 1.78 Comm | 0.50578 | 0.50578 | 0.50578 | 0.0 | 1.86 Output | 0.00036168 | 0.00036168 | 0.00036168 | 0.0 | 0.00 Modify | 0.017883 | 0.017883 | 0.017883 | 0.0 | 0.07 Other | | 1.316 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74710 ave 74710 max 74710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74710 Ave neighs/atom = 644.052 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 : 680958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680958 -200.30067 -200.30067 6.1926498 -23.464329 7.2502714 34.792007 -200.30067 0 681000 -200.30083 -200.30083 0.18689872 -1.1102362 2.8810175 -1.2100852 -200.30083 0 681100 -200.30084 -200.30084 0.080506069 0.049925251 0.11788958 0.07370338 -200.30084 0 681200 -200.30084 -200.30084 -0.032916248 -0.0063339542 -0.12409194 0.031677155 -200.30084 0 681300 -200.30084 -200.30084 -0.0076583422 -0.0081965396 -0.01394192 -0.00083656693 -200.30084 0 681400 -200.30084 -200.30084 0.00029389647 0.0040151854 -0.00326127 0.00012777397 -200.30084 0 681500 -200.30084 -200.30084 0.0010082437 0.0020369421 0.00084563527 0.00014215377 -200.30084 0 681600 -200.30084 -200.30084 -0.00026147596 0.0001572526 9.6819984e-05 -0.0010385005 -200.30084 0 681700 -200.30084 -200.30084 -8.7689844e-05 -0.00023247457 -0.00010692403 7.6329067e-05 -200.30084 0 681800 -200.30084 -200.30084 -1.6931232e-05 -6.0319062e-06 -1.2500083e-05 -3.2261705e-05 -200.30084 0 681900 -200.30084 -200.30084 -2.3238673e-06 -3.3983169e-07 -2.6779538e-06 -3.9538164e-06 -200.30084 0 682000 -200.30084 -200.30084 -8.0595603e-09 -3.7052077e-09 7.9326736e-09 -2.8406147e-08 -200.30084 0 682063 -200.30084 -200.30084 4.5491845e-08 1.0381622e-07 1.2254201e-07 -8.98827e-08 -200.30084 0 Loop time of 46.4495 on 1 procs for 1105 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 = -200.300666393 -200.300841878 -200.300841878 Force two-norm initial, final = 0.174774 7.46861e-10 Force max component initial, final = 0.141036 4.96751e-10 Final line search alpha, max atom move = 1 4.96751e-10 Iterations, force evaluations = 1105 2209 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.72 | 43.72 | 43.72 | 0.0 | 94.12 Neigh | 0.28768 | 0.28768 | 0.28768 | 0.0 | 0.62 Comm | 0.51977 | 0.51977 | 0.51977 | 0.0 | 1.12 Output | 0.00060058 | 0.00060058 | 0.00060058 | 0.0 | 0.00 Modify | 0.0030808 | 0.0030808 | 0.0030808 | 0.0 | 0.01 Other | | 1.919 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9585 ave 9585 max 9585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74702 ave 74702 max 74702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74702 Ave neighs/atom = 643.983 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 682063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682063 -200.29253 -200.29253 2.570064 -10.936702 3.3124273 15.334467 -200.29253 0 682100 -200.29257 -200.29257 0.87097006 -0.014373355 1.4931105 1.134173 -200.29257 0 682200 -200.29257 -200.29257 -0.028997592 0.17507085 0.43612973 -0.69819336 -200.29257 0 682300 -200.29257 -200.29257 0.11611265 0.11065763 0.07913574 0.15854457 -200.29257 0 682400 -200.29257 -200.29257 -0.019178096 -0.058816768 -0.045177841 0.046460321 -200.29257 0 682500 -200.29257 -200.29257 0.086014263 0.066005024 0.101407 0.09063077 -200.29257 0 682600 -200.29257 -200.29257 -0.014106197 -0.024980504 -0.0053799804 -0.011958106 -200.29257 0 682700 -200.29257 -200.29257 7.4464591e-05 -0.00057582442 -3.7889512e-05 0.0008371077 -200.29257 0 682795 -200.29257 -200.29257 8.8203189e-07 1.8075524e-05 1.8622408e-05 -3.4051837e-05 -200.29257 0 Loop time of 31.7496 on 1 procs for 732 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.292531663 -200.292570484 -200.292570484 Force two-norm initial, final = 0.078599 4.08813e-07 Force max component initial, final = 0.062165 1.3804e-07 Final line search alpha, max atom move = 0.5 6.90202e-08 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.509 | 29.509 | 29.509 | 0.0 | 92.94 Neigh | 0.29997 | 0.29997 | 0.29997 | 0.0 | 0.94 Comm | 0.52124 | 0.52124 | 0.52124 | 0.0 | 1.64 Output | 0.00039482 | 0.00039482 | 0.00039482 | 0.0 | 0.00 Modify | 0.02255 | 0.02255 | 0.02255 | 0.0 | 0.07 Other | | 1.397 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9585 ave 9585 max 9585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74738 ave 74738 max 74738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74738 Ave neighs/atom = 644.293 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 : 682795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682795 -200.29454 -200.29454 -0.78441233 2.4197098 -1.0400851 -3.7328617 -200.29454 0 682800 -200.29455 -200.29455 -0.67982766 -0.1197896 -1.5154218 -0.40427157 -200.29455 0 682900 -200.29455 -200.29455 -0.030977931 -0.20681464 -0.26446941 0.37835025 -200.29455 0 683000 -200.29455 -200.29455 -0.020079837 0.13319092 0.010907461 -0.20433789 -200.29455 0 683100 -200.29455 -200.29455 -0.0069591726 -0.052030663 -0.15450769 0.18566084 -200.29455 0 683200 -200.29455 -200.29455 -0.0027419339 -0.0087802797 -0.0050287478 0.0055832258 -200.29455 0 683300 -200.29455 -200.29455 0.054346277 0.047510238 0.04077907 0.074749523 -200.29455 0 683400 -200.29455 -200.29455 0.0030819415 -0.017504477 0.0024045696 0.024345732 -200.29455 0 683500 -200.29455 -200.29455 -0.0014730463 -0.0016263237 -0.001599298 -0.0011935172 -200.29455 0 683600 -200.29455 -200.29455 0.0038848754 0.0037469566 0.0054884253 0.0024192443 -200.29455 0 683700 -200.29455 -200.29455 9.4250173e-05 0.00038737622 -0.00010734606 2.720358e-06 -200.29455 0 683800 -200.29455 -200.29455 0.00035317293 -0.0014754479 0.00037128846 0.0021636782 -200.29455 0 683820 -200.29455 -200.29455 0.00021300012 -2.5741356e-06 -0.00077334959 0.0014149241 -200.29455 0 Loop time of 44.0344 on 1 procs for 1025 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 = -200.2945446 -200.294550688 -200.294550688 Force two-norm initial, final = 0.0192209 6.65314e-06 Force max component initial, final = 0.0151332 5.73619e-06 Final line search alpha, max atom move = 1 5.73619e-06 Iterations, force evaluations = 1025 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.402 | 41.402 | 41.402 | 0.0 | 94.02 Neigh | 0.04941 | 0.04941 | 0.04941 | 0.0 | 0.11 Comm | 0.73275 | 0.73275 | 0.73275 | 0.0 | 1.66 Output | 0.00060678 | 0.00060678 | 0.00060678 | 0.0 | 0.00 Modify | 0.002574 | 0.002574 | 0.002574 | 0.0 | 0.01 Other | | 1.847 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74722 ave 74722 max 74722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74722 Ave neighs/atom = 644.155 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 : 683820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683820 -200.30662 -200.30662 -4.253556 15.439291 -4.8625604 -23.337399 -200.30662 0 683900 -200.30669 -200.30669 0.72026126 1.0739797 0.28717164 0.79963245 -200.30669 0 684000 -200.3067 -200.3067 -0.71863754 -0.95480623 -0.8007804 -0.400326 -200.3067 0 684100 -200.3067 -200.3067 -0.018351037 -0.0011076253 -0.056348872 0.002403385 -200.3067 0 684200 -200.3067 -200.3067 -0.017515622 -0.022715743 -0.017428405 -0.012402718 -200.3067 0 684300 -200.3067 -200.3067 -0.0042058785 0.0027310626 -0.00052654054 -0.014822157 -200.3067 0 684400 -200.3067 -200.3067 -0.0056618846 0.0057875858 -0.0055156786 -0.017257561 -200.3067 0 684500 -200.3067 -200.3067 0.0044185204 0.0065555062 0.0029242876 0.0037757674 -200.3067 0 684575 -200.3067 -200.3067 0.010400068 0.015777829 0.01261874 0.0028036363 -200.3067 0 Loop time of 32.8688 on 1 procs for 755 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 = -200.306618339 -200.30669811 -200.30669811 Force two-norm initial, final = 0.116571 8.46586e-05 Force max component initial, final = 0.0946101 6.3956e-05 Final line search alpha, max atom move = 1 6.3956e-05 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.476 | 30.476 | 30.476 | 0.0 | 92.72 Neigh | 0.46937 | 0.46937 | 0.46937 | 0.0 | 1.43 Comm | 0.51049 | 0.51049 | 0.51049 | 0.0 | 1.55 Output | 0.00041389 | 0.00041389 | 0.00041389 | 0.0 | 0.00 Modify | 0.0019534 | 0.0019534 | 0.0019534 | 0.0 | 0.01 Other | | 1.41 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74710 ave 74710 max 74710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74710 Ave neighs/atom = 644.052 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 : 684575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684575 -200.32825 -200.32825 -7.6455943 27.291528 -8.8439278 -41.384383 -200.32825 0 684600 -200.32846 -200.32846 -1.3627281 0.61314841 -3.5696295 -1.1317034 -200.32846 0 684700 -200.32849 -200.32849 -0.1160312 -0.41338197 0.68428619 -0.61899784 -200.32849 0 684800 -200.3285 -200.3285 0.44722975 0.044747477 0.62707846 0.66986332 -200.3285 0 684900 -200.3285 -200.3285 0.019286268 0.095253904 -0.032182899 -0.0052122002 -200.3285 0 685000 -200.3285 -200.3285 0.060520331 0.071686454 0.037425398 0.072449142 -200.3285 0 685100 -200.3285 -200.3285 -0.015862899 -0.033721672 -0.011397287 -0.0024697363 -200.3285 0 685200 -200.3285 -200.3285 -0.0069373496 -0.010334642 -0.011501085 0.0010236781 -200.3285 0 685292 -200.3285 -200.3285 -0.00025743931 -0.002389914 0.0046298461 -0.00301225 -200.3285 0 Loop time of 31.6591 on 1 procs for 717 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 = -200.328249274 -200.3284965 -200.3284965 Force two-norm initial, final = 0.206612 2.47261e-05 Force max component initial, final = 0.167765 1.87684e-05 Final line search alpha, max atom move = 1 1.87684e-05 Iterations, force evaluations = 717 1433 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.775 | 28.775 | 28.775 | 0.0 | 90.89 Neigh | 0.8475 | 0.8475 | 0.8475 | 0.0 | 2.68 Comm | 0.62882 | 0.62882 | 0.62882 | 0.0 | 1.99 Output | 0.00039053 | 0.00039053 | 0.00039053 | 0.0 | 0.00 Modify | 0.022245 | 0.022245 | 0.022245 | 0.0 | 0.07 Other | | 1.385 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9574 ave 9574 max 9574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74502 ave 74502 max 74502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74502 Ave neighs/atom = 642.259 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 : 685292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685292 -200.35848 -200.35848 -9.9983851 38.835773 -12.147294 -56.683635 -200.35848 0 685300 -200.3588 -200.3588 -5.4975195 -3.0100955 -11.333922 -2.1485412 -200.3588 0 685400 -200.35894 -200.35894 -0.85951764 -1.5098846 -0.33117219 -0.73749609 -200.35894 0 685500 -200.35896 -200.35896 -0.50246044 -0.66535485 -0.35039912 -0.49162735 -200.35896 0 685600 -200.35896 -200.35896 -0.018924879 0.074268183 -0.021698617 -0.1093442 -200.35896 0 685700 -200.35896 -200.35896 -0.0042011667 -0.023723485 -0.0016869621 0.012806947 -200.35896 0 685800 -200.35896 -200.35896 0.052556326 0.043439758 0.024249312 0.089979907 -200.35896 0 685900 -200.35896 -200.35896 0.00013002064 -0.00090254444 0.00019769484 0.0010949115 -200.35896 0 685938 -200.35896 -200.35896 -2.1110436e-06 -2.6101444e-05 -5.4618828e-06 2.5230196e-05 -200.35896 0 Loop time of 28.7738 on 1 procs for 646 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.358481992 -200.358958666 -200.358958666 Force two-norm initial, final = 0.286261 2.11459e-06 Force max component initial, final = 0.229768 5.17321e-07 Final line search alpha, max atom move = 0.5 2.58661e-07 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.153 | 26.153 | 26.153 | 0.0 | 90.89 Neigh | 0.88434 | 0.88434 | 0.88434 | 0.0 | 3.07 Comm | 0.52081 | 0.52081 | 0.52081 | 0.0 | 1.81 Output | 0.0004003 | 0.0004003 | 0.0004003 | 0.0 | 0.00 Modify | 0.0021822 | 0.0021822 | 0.0021822 | 0.0 | 0.01 Other | | 1.213 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74610 ave 74610 max 74610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74610 Ave neighs/atom = 643.19 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 : 685938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685938 -200.39586 -200.39586 -12.522937 47.461596 -15.372924 -69.657484 -200.39586 0 686000 -200.39656 -200.39656 1.8378954 6.3106147 2.9406613 -3.7375897 -200.39656 0 686100 -200.39659 -200.39659 -0.31787967 -0.29839296 0.13982552 -0.79507156 -200.39659 0 686200 -200.39659 -200.39659 0.085860065 0.066916998 0.13181087 0.058852333 -200.39659 0 686300 -200.39659 -200.39659 0.023990541 0.020298688 0.036754674 0.01491826 -200.39659 0 686400 -200.39659 -200.39659 0.011624282 0.12852726 0.019996696 -0.11365111 -200.39659 0 686500 -200.39659 -200.39659 0.028810894 0.049410087 0.040598788 -0.0035761936 -200.39659 0 686600 -200.39659 -200.39659 -0.0066855199 -0.0081508669 -0.010744124 -0.0011615687 -200.39659 0 686700 -200.39659 -200.39659 0.00013867586 0.00091235147 0.00026809418 -0.00076441807 -200.39659 0 686800 -200.39659 -200.39659 0.00094290949 0.0016778688 0.00069846846 0.00045239124 -200.39659 0 686900 -200.39659 -200.39659 0.0016583112 -2.1944395e-05 0.0023355226 0.0026613554 -200.39659 0 686987 -200.39659 -200.39659 0.00050961454 0.00049500325 0.0009632024 7.0637963e-05 -200.39659 0 Loop time of 45.6703 on 1 procs for 1049 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 = -200.395859634 -200.396586771 -200.396586771 Force two-norm initial, final = 0.351459 4.58689e-06 Force max component initial, final = 0.282329 3.90398e-06 Final line search alpha, max atom move = 1 3.90398e-06 Iterations, force evaluations = 1049 2098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.396 | 42.396 | 42.396 | 0.0 | 92.83 Neigh | 0.87241 | 0.87241 | 0.87241 | 0.0 | 1.91 Comm | 0.81265 | 0.81265 | 0.81265 | 0.0 | 1.78 Output | 0.00059795 | 0.00059795 | 0.00059795 | 0.0 | 0.00 Modify | 0.0026667 | 0.0026667 | 0.0026667 | 0.0 | 0.01 Other | | 1.586 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74698 ave 74698 max 74698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74698 Ave neighs/atom = 643.948 Neighbor list builds = 68 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 686987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686987 -200.43833 -200.43833 -13.893161 54.40027 -17.933669 -78.146086 -200.43833 0 687000 -200.43906 -200.43906 1.8848664 3.9098902 -0.85610857 2.6008177 -200.43906 0 687100 -200.43926 -200.43926 -1.2739241 0.38871315 -2.6648487 -1.5456367 -200.43926 0 687200 -200.43927 -200.43927 0.055632877 -0.064392096 0.33739522 -0.10610449 -200.43927 0 687300 -200.43927 -200.43927 -0.26554965 -0.49007232 -0.086473947 -0.22010267 -200.43927 0 687400 -200.43927 -200.43927 -0.0060085034 -0.016806214 0.0029707797 -0.0041900764 -200.43927 0 687500 -200.43927 -200.43927 -0.0064505492 0.019360922 -0.010623499 -0.02808907 -200.43927 0 687600 -200.43927 -200.43927 0.0020682661 0.0030211304 0.0077300827 -0.0045464149 -200.43927 0 687700 -200.43927 -200.43927 1.5474166e-05 0.0022272769 -0.0017408041 -0.00044005029 -200.43927 0 687711 -200.43927 -200.43927 -0.0014240342 -0.00037689022 -0.0021544592 -0.0017407532 -200.43927 0 Loop time of 32.0619 on 1 procs for 724 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 = -200.438331831 -200.439269928 -200.439269928 Force two-norm initial, final = 0.397379 1.14021e-05 Force max component initial, final = 0.316697 8.73133e-06 Final line search alpha, max atom move = 1 8.73133e-06 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.165 | 29.165 | 29.165 | 0.0 | 90.96 Neigh | 0.96374 | 0.96374 | 0.96374 | 0.0 | 3.01 Comm | 0.5112 | 0.5112 | 0.5112 | 0.0 | 1.59 Output | 0.00043535 | 0.00043535 | 0.00043535 | 0.0 | 0.00 Modify | 0.0018017 | 0.0018017 | 0.0018017 | 0.0 | 0.01 Other | | 1.42 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74738 ave 74738 max 74738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74738 Ave neighs/atom = 644.293 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 : 687711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687711 -200.48322 -200.48322 -14.498242 57.938954 -20.025679 -81.408002 -200.48322 0 687800 -200.48425 -200.48425 -0.57409765 0.69080232 -0.83826776 -1.5748275 -200.48425 0 687900 -200.48427 -200.48427 0.40350015 0.010242257 -0.098597604 1.2988558 -200.48427 0 688000 -200.48427 -200.48427 -0.084890902 -0.060066923 -0.10357294 -0.091032843 -200.48427 0 688100 -200.48427 -200.48427 -0.017629732 -0.058913835 0.046299387 -0.040274748 -200.48427 0 688200 -200.48427 -200.48427 0.0056691655 -0.012741932 0.0066848899 0.023064538 -200.48427 0 688300 -200.48427 -200.48427 6.5032525e-05 0.00098256275 0.0026771559 -0.0034646211 -200.48427 0 688400 -200.48427 -200.48427 -2.4575381e-06 -5.0087401e-05 -0.00020011179 0.00024282658 -200.48427 0 688417 -200.48427 -200.48427 -5.7702323e-08 -2.0771354e-07 2.9253348e-08 5.3532192e-09 -200.48427 0 Loop time of 31.6591 on 1 procs for 706 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.483223538 -200.48426977 -200.48426977 Force two-norm initial, final = 0.41789 5.12773e-08 Force max component initial, final = 0.329872 1.22575e-08 Final line search alpha, max atom move = 0.5 6.12876e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.562 | 28.562 | 28.562 | 0.0 | 90.22 Neigh | 1.2792 | 1.2792 | 1.2792 | 0.0 | 4.04 Comm | 0.60723 | 0.60723 | 0.60723 | 0.0 | 1.92 Output | 0.00038815 | 0.00038815 | 0.00038815 | 0.0 | 0.00 Modify | 0.039131 | 0.039131 | 0.039131 | 0.0 | 0.12 Other | | 1.172 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74746 ave 74746 max 74746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74746 Ave neighs/atom = 644.362 Neighbor list builds = 114 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 : 688417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688417 -200.52724 -200.52724 -14.225033 57.780699 -21.293927 -79.16187 -200.52724 0 688500 -200.52819 -200.52819 0.64599621 1.0026385 2.2733048 -1.3379547 -200.52819 0 688600 -200.52824 -200.52824 1.8048348 1.6625759 2.1266112 1.6253172 -200.52824 0 688700 -200.52824 -200.52824 0.26826499 0.82730258 0.20435819 -0.22686581 -200.52824 0 688800 -200.52825 -200.52825 -0.12150336 -0.16345207 -0.30658758 0.10552955 -200.52825 0 688900 -200.52825 -200.52825 -0.060779259 -0.25622501 0.21846727 -0.14458004 -200.52825 0 689000 -200.52825 -200.52825 0.044873473 0.19803783 0.092650631 -0.15606804 -200.52825 0 689100 -200.52825 -200.52825 -0.040829459 -0.07744805 -0.1431524 0.098112069 -200.52825 0 689200 -200.52825 -200.52825 0.0011156817 -0.0018172442 -0.0030422649 0.0082065541 -200.52825 0 689300 -200.52825 -200.52825 0.0017075347 0.0020221211 0.00043524592 0.0026652372 -200.52825 0 689400 -200.52825 -200.52825 2.2393417e-05 8.8426656e-05 -7.144372e-05 5.0197315e-05 -200.52825 0 689474 -200.52825 -200.52825 -1.8047699e-08 4.4405249e-07 1.1325108e-06 -1.6307064e-06 -200.52825 0 Loop time of 46.8664 on 1 procs for 1057 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.52723835 -200.528251488 -200.528251488 Force two-norm initial, final = 0.411132 9.9702e-08 Force max component initial, final = 0.320724 1.94572e-08 Final line search alpha, max atom move = 0.5 9.72859e-09 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.426 | 42.426 | 42.426 | 0.0 | 90.53 Neigh | 1.8436 | 1.8436 | 1.8436 | 0.0 | 3.93 Comm | 0.86721 | 0.86721 | 0.86721 | 0.0 | 1.85 Output | 0.00061011 | 0.00061011 | 0.00061011 | 0.0 | 0.00 Modify | 0.0027444 | 0.0027444 | 0.0027444 | 0.0 | 0.01 Other | | 1.726 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74758 ave 74758 max 74758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74758 Ave neighs/atom = 644.466 Neighbor list builds = 150 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 : 689474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689474 -200.5666 -200.5666 -12.749436 53.648176 -21.560966 -70.335519 -200.5666 0 689500 -200.56731 -200.56731 -1.2911633 7.5585475 -2.8767837 -8.5552537 -200.56731 0 689600 -200.56742 -200.56742 -0.26624655 -0.12144383 -0.41131695 -0.26597888 -200.56742 0 689700 -200.56742 -200.56742 0.093503408 0.096089938 0.01287322 0.17154707 -200.56742 0 689800 -200.56742 -200.56742 0.018522812 -0.1248938 0.0445658 0.13589643 -200.56742 0 689900 -200.56742 -200.56742 -0.0077388794 -0.1127341 -0.032951968 0.12246943 -200.56742 0 690000 -200.56742 -200.56742 0.00045826864 0.000401692 0.00042408068 0.00054903324 -200.56742 0 690100 -200.56742 -200.56742 -8.6355404e-06 -3.0799742e-05 2.5835528e-05 -2.0942407e-05 -200.56742 0 690200 -200.56742 -200.56742 -5.7854372e-05 -4.166852e-05 -3.0566426e-05 -0.00010132817 -200.56742 0 690300 -200.56742 -200.56742 -1.8297035e-08 -2.401692e-08 -5.712842e-09 -2.5161344e-08 -200.56742 0 690312 -200.56742 -200.56742 -1.9905718e-08 -1.6409129e-08 -2.5961506e-08 -1.7346519e-08 -200.56742 0 Loop time of 36.4273 on 1 procs for 838 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 = -200.566599856 -200.567419857 -200.567419857 Force two-norm initial, final = 0.373049 1.45556e-10 Force max component initial, final = 0.284926 1.05175e-10 Final line search alpha, max atom move = 1 1.05175e-10 Iterations, force evaluations = 838 1675 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.784 | 33.784 | 33.784 | 0.0 | 92.74 Neigh | 0.76722 | 0.76722 | 0.76722 | 0.0 | 2.11 Comm | 0.64905 | 0.64905 | 0.64905 | 0.0 | 1.78 Output | 0.00054312 | 0.00054312 | 0.00054312 | 0.0 | 0.00 Modify | 0.0022323 | 0.0022323 | 0.0022323 | 0.0 | 0.01 Other | | 1.224 | | | 3.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74810 ave 74810 max 74810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74810 Ave neighs/atom = 644.914 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 : 690312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690312 -200.59732 -200.59732 -9.7963415 45.407739 -20.244921 -54.551842 -200.59732 0 690400 -200.59782 -200.59782 1.4623905 1.6641511 -0.047479772 2.7705004 -200.59782 0 690500 -200.59782 -200.59782 -0.28187526 -0.76603936 -0.19939942 0.11981299 -200.59782 0 690600 -200.59783 -200.59783 -0.19602442 0.30516796 -0.16906748 -0.72417375 -200.59783 0 690700 -200.59783 -200.59783 -0.010554267 0.0027223389 -0.0066592604 -0.027725878 -200.59783 0 690800 -200.59783 -200.59783 0.045994179 0.046481212 0.062135507 0.029365819 -200.59783 0 690900 -200.59783 -200.59783 -0.011300986 -0.012967146 -0.013501317 -0.0074344954 -200.59783 0 691000 -200.59783 -200.59783 -0.00033866987 -0.0021195325 -0.0012391949 0.0023427177 -200.59783 0 691017 -200.59783 -200.59783 7.4696139e-06 0.00014592117 -9.6575239e-05 -2.6937092e-05 -200.59783 0 Loop time of 28.9139 on 1 procs for 705 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.59732273 -200.597834041 -200.597834041 Force two-norm initial, final = 0.302136 1.00505e-05 Force max component initial, final = 0.220961 1.87928e-06 Final line search alpha, max atom move = 1 1.87928e-06 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.845 | 26.845 | 26.845 | 0.0 | 92.84 Neigh | 0.53716 | 0.53716 | 0.53716 | 0.0 | 1.86 Comm | 0.51565 | 0.51565 | 0.51565 | 0.0 | 1.78 Output | 0.00040364 | 0.00040364 | 0.00040364 | 0.0 | 0.00 Modify | 0.022193 | 0.022193 | 0.022193 | 0.0 | 0.08 Other | | 0.9938 | | | 3.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74830 ave 74830 max 74830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74830 Ave neighs/atom = 645.086 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 : 691017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691017 -200.61573 -200.61573 -6.077606 32.98913 -18.215077 -33.006872 -200.61573 0 691100 -200.61592 -200.61592 -0.92140518 -0.89895531 -0.74210887 -1.1231514 -200.61592 0 691200 -200.61592 -200.61592 0.7277179 0.68186698 1.3632274 0.13805934 -200.61592 0 691300 -200.61593 -200.61593 -0.44127409 -0.32310704 -0.32184424 -0.67887099 -200.61593 0 691400 -200.61593 -200.61593 -0.0059752168 -0.039153285 0.053132924 -0.031905289 -200.61593 0 691500 -200.61593 -200.61593 0.0044522071 0.012714076 0.0074817866 -0.0068392414 -200.61593 0 691600 -200.61593 -200.61593 0.00016456266 -6.7108047e-05 0.00032781301 0.00023298303 -200.61593 0 691655 -200.61593 -200.61593 -0.00032437373 0.00015345501 0.00038139192 -0.0015079681 -200.61593 0 Loop time of 26.4791 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 = -200.615728835 -200.615927786 -200.615927786 Force two-norm initial, final = 0.204638 6.40367e-06 Force max component initial, final = 0.133681 6.10791e-06 Final line search alpha, max atom move = 1 6.10791e-06 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.309 | 24.309 | 24.309 | 0.0 | 91.80 Neigh | 0.63262 | 0.63262 | 0.63262 | 0.0 | 2.39 Comm | 0.62491 | 0.62491 | 0.62491 | 0.0 | 2.36 Output | 0.00034952 | 0.00034952 | 0.00034952 | 0.0 | 0.00 Modify | 0.0017345 | 0.0017345 | 0.0017345 | 0.0 | 0.01 Other | | 0.911 | | | 3.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74914 ave 74914 max 74914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74914 Ave neighs/atom = 645.81 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 : 691655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691655 -200.61909 -200.61909 -1.0334739 17.977333 -14.959403 -6.1183513 -200.61909 0 691700 -200.61911 -200.61911 -0.57494112 -0.27085445 -0.11919526 -1.3347736 -200.61911 0 691800 -200.61911 -200.61911 -0.05473143 -0.16043433 0.10330106 -0.10706102 -200.61911 0 691900 -200.61911 -200.61911 0.0023369764 0.011382926 -0.0024822183 -0.0018897782 -200.61911 0 691935 -200.61911 -200.61911 0.0010034174 -0.0014085121 0.00036733225 0.0040514321 -200.61911 0 Loop time of 11.3309 on 1 procs for 280 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.619085012 -200.619108489 -200.619108489 Force two-norm initial, final = 0.0982301 2.0266e-05 Force max component initial, final = 0.0728061 1.64081e-05 Final line search alpha, max atom move = 1 1.64081e-05 Iterations, force evaluations = 280 560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.587 | 10.587 | 10.587 | 0.0 | 93.43 Neigh | 0.096867 | 0.096867 | 0.096867 | 0.0 | 0.85 Comm | 0.13343 | 0.13343 | 0.13343 | 0.0 | 1.18 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.00 Modify | 0.021117 | 0.021117 | 0.021117 | 0.0 | 0.19 Other | | 0.4927 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74890 ave 74890 max 74890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74890 Ave neighs/atom = 645.603 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 : 691935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691935 -200.60622 -200.60622 4.1445488 0.67249754 -10.927092 22.688241 -200.60622 0 692000 -200.60631 -200.60631 -0.03806732 -0.78232994 0.23482101 0.43330697 -200.60631 0 692100 -200.60631 -200.60631 0.18066414 0.2560343 0.24519373 0.040764386 -200.60631 0 692200 -200.60631 -200.60631 0.20988674 0.029626053 0.26440455 0.33562963 -200.60631 0 692300 -200.60631 -200.60631 0.13623118 0.53325301 0.098109264 -0.22266873 -200.60631 0 692400 -200.60631 -200.60631 0.0057620034 0.011904446 0.0040649647 0.0013165999 -200.60631 0 692500 -200.60631 -200.60631 3.6659988e-06 -1.1492881e-05 -1.1861271e-06 2.3677004e-05 -200.60631 0 692600 -200.60631 -200.60631 3.8537868e-06 1.8190501e-06 7.7908734e-06 1.9514368e-06 -200.60631 0 692700 -200.60631 -200.60631 -3.1716508e-09 -1.7199316e-09 5.3480651e-08 -6.1275672e-08 -200.60631 0 692800 -200.60631 -200.60631 7.9160703e-09 9.3237263e-09 9.6988529e-09 4.7256318e-09 -200.60631 0 692809 -200.60631 -200.60631 -1.8814164e-09 -1.30431e-09 -1.6036396e-09 -2.7362996e-09 -200.60631 0 Loop time of 37.0383 on 1 procs for 874 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.606216971 -200.606310945 -200.606310945 Force two-norm initial, final = 0.103894 1.7305e-11 Force max component initial, final = 0.0918838 1.1081e-11 Final line search alpha, max atom move = 1 1.1081e-11 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.713 | 34.713 | 34.713 | 0.0 | 93.72 Neigh | 0.30681 | 0.30681 | 0.30681 | 0.0 | 0.83 Comm | 0.55322 | 0.55322 | 0.55322 | 0.0 | 1.49 Output | 0.00052238 | 0.00052238 | 0.00052238 | 0.0 | 0.00 Modify | 0.02266 | 0.02266 | 0.02266 | 0.0 | 0.06 Other | | 1.442 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74878 ave 74878 max 74878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74878 Ave neighs/atom = 645.5 Neighbor list builds = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 692809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692809 -200.57782 -200.57782 9.393046 -16.640143 -6.5609168 51.380198 -200.57782 0 692900 -200.57822 -200.57822 -0.81262562 -1.0504512 -0.75042164 -0.63700404 -200.57822 0 693000 -200.57823 -200.57823 -0.034052618 0.057680276 -0.35463887 0.19480074 -200.57823 0 693100 -200.57824 -200.57824 -0.012320397 -0.23706138 0.53145814 -0.33135795 -200.57824 0 693200 -200.57824 -200.57824 0.65860593 0.48015914 0.90755806 0.58810059 -200.57824 0 693300 -200.57824 -200.57824 -0.0030902142 0.0017463794 -0.0085628949 -0.002454127 -200.57824 0 693400 -200.57824 -200.57824 0.00013812755 -0.00052124731 0.0005570405 0.00037858944 -200.57824 0 693500 -200.57824 -200.57824 -0.00028295186 -0.00032217218 -0.00010539743 -0.00042128599 -200.57824 0 693600 -200.57824 -200.57824 1.6190664e-07 1.1240532e-06 -2.3345373e-07 -4.0487957e-07 -200.57824 0 693700 -200.57824 -200.57824 3.2274532e-08 9.2167051e-09 -2.7190541e-08 1.1479743e-07 -200.57824 0 693726 -200.57824 -200.57824 7.6832405e-08 1.2811416e-07 1.9862089e-08 8.2520969e-08 -200.57824 0 Loop time of 38.4852 on 1 procs for 917 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 = -200.57781893 -200.578238894 -200.578238894 Force two-norm initial, final = 0.224232 6.31259e-10 Force max component initial, final = 0.208089 5.18965e-10 Final line search alpha, max atom move = 1 5.18965e-10 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.555 | 35.555 | 35.555 | 0.0 | 92.39 Neigh | 0.64802 | 0.64802 | 0.64802 | 0.0 | 1.68 Comm | 0.74183 | 0.74183 | 0.74183 | 0.0 | 1.93 Output | 0.00050473 | 0.00050473 | 0.00050473 | 0.0 | 0.00 Modify | 0.0023713 | 0.0023713 | 0.0023713 | 0.0 | 0.01 Other | | 1.538 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74882 ave 74882 max 74882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74882 Ave neighs/atom = 645.534 Neighbor list builds = 50 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 693726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693726 -200.53631 -200.53631 13.773118 -32.066129 -2.5474115 75.932896 -200.53631 0 693800 -200.53718 -200.53718 0.43959387 2.1339285 1.1874142 -2.0025611 -200.53718 0 693900 -200.5372 -200.5372 0.64988251 0.64658602 0.14578476 1.1572767 -200.5372 0 694000 -200.5372 -200.5372 -0.10484571 -0.16064116 -0.32800665 0.17411068 -200.5372 0 694100 -200.5372 -200.5372 0.0018682842 -0.005744549 0.010750155 0.00059924652 -200.5372 0 694200 -200.5372 -200.5372 -0.0028624357 0.011288543 0.010685434 -0.030561284 -200.5372 0 694300 -200.5372 -200.5372 -0.0051066079 -0.0051972861 -0.0023225237 -0.0078000139 -200.5372 0 694400 -200.5372 -200.5372 -0.00062557268 -0.0011663774 -0.0020150959 0.0013047553 -200.5372 0 694500 -200.5372 -200.5372 -0.00028747058 -0.00051109317 -0.00022263375 -0.00012868483 -200.5372 0 694567 -200.5372 -200.5372 6.9744284e-07 1.4695265e-06 1.940028e-06 -1.317226e-06 -200.5372 0 Loop time of 34.2524 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 = linesearch alpha is zero Energy initial, next-to-last, final = -200.53631102 -200.537203436 -200.537203436 Force two-norm initial, final = 0.339531 4.03472e-08 Force max component initial, final = 0.307553 7.8584e-09 Final line search alpha, max atom move = 0.5 3.9292e-09 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.77 | 31.77 | 31.77 | 0.0 | 92.75 Neigh | 0.59963 | 0.59963 | 0.59963 | 0.0 | 1.75 Comm | 0.47765 | 0.47765 | 0.47765 | 0.0 | 1.39 Output | 0.00044227 | 0.00044227 | 0.00044227 | 0.0 | 0.00 Modify | 0.0020907 | 0.0020907 | 0.0020907 | 0.0 | 0.01 Other | | 1.403 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74866 ave 74866 max 74866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74866 Ave neighs/atom = 645.397 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 : 694567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694567 -200.48529 -200.48529 17.223905 -44.650002 0.99577768 95.325938 -200.48529 0 694600 -200.4865 -200.4865 -0.09830445 2.0740272 -1.8285393 -0.54040124 -200.4865 0 694700 -200.48665 -200.48665 -0.1867855 0.16870002 -0.41121731 -0.31783921 -200.48665 0 694800 -200.48665 -200.48665 -0.049979649 -0.49022326 0.36671859 -0.026434271 -200.48665 0 694900 -200.48665 -200.48665 0.20496338 0.35228925 0.29014972 -0.027548827 -200.48665 0 695000 -200.48665 -200.48665 0.04210815 0.062861982 0.052036778 0.01142569 -200.48665 0 695100 -200.48665 -200.48665 -0.018198383 -0.0096272447 -0.023260278 -0.021707627 -200.48665 0 695200 -200.48665 -200.48665 -0.0015863612 -0.0021805286 -0.00039656149 -0.0021819936 -200.48665 0 695300 -200.48665 -200.48665 4.9784142e-06 6.4244599e-05 -1.4499163e-05 -3.4810193e-05 -200.48665 0 695400 -200.48665 -200.48665 4.7560848e-05 3.7431246e-05 4.1813446e-05 6.3437852e-05 -200.48665 0 695500 -200.48665 -200.48665 3.5852369e-06 -1.0119852e-05 -9.3894844e-06 3.0265047e-05 -200.48665 0 695600 -200.48665 -200.48665 5.4179011e-06 2.5084481e-05 1.8109079e-05 -2.6939857e-05 -200.48665 0 695674 -200.48665 -200.48665 -1.1586279e-07 -9.0989545e-08 -1.4247069e-07 -1.1412813e-07 -200.48665 0 Loop time of 45.0672 on 1 procs for 1107 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.485293992 -200.486650852 -200.486650852 Force two-norm initial, final = 0.433075 2.7008e-08 Force max component initial, final = 0.38615 6.67791e-09 Final line search alpha, max atom move = 0.5 3.33896e-09 Iterations, force evaluations = 1107 2213 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.69 | 41.69 | 41.69 | 0.0 | 92.51 Neigh | 0.79143 | 0.79143 | 0.79143 | 0.0 | 1.76 Comm | 0.6672 | 0.6672 | 0.6672 | 0.0 | 1.48 Output | 0.00064683 | 0.00064683 | 0.00064683 | 0.0 | 0.00 Modify | 0.019077 | 0.019077 | 0.019077 | 0.0 | 0.04 Other | | 1.899 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74810 ave 74810 max 74810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74810 Ave neighs/atom = 644.914 Neighbor list builds = 71 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 : 695674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695674 -200.42886 -200.42886 19.255358 -52.580441 3.5063736 106.84014 -200.42886 0 695700 -200.43036 -200.43036 -7.9626007 -11.397237 -12.19839 -0.29217487 -200.43036 0 695800 -200.4305 -200.4305 -3.1055846 -4.8143563 -6.6429737 2.1405762 -200.4305 0 695900 -200.43052 -200.43052 0.13706762 0.49487646 0.42284653 -0.50652013 -200.43052 0 696000 -200.43052 -200.43052 -0.020447759 -0.0040146677 -0.013311268 -0.044017341 -200.43052 0 696100 -200.43052 -200.43052 -0.0013123184 -0.0028350186 0.0012561585 -0.002358095 -200.43052 0 696200 -200.43052 -200.43052 0.0011421922 0.0015475128 0.00046157805 0.0014174858 -200.43052 0 696300 -200.43052 -200.43052 -3.6425608e-06 -4.0061133e-06 -3.2111392e-06 -3.7104298e-06 -200.43052 0 696309 -200.43052 -200.43052 -7.9190107e-06 -9.2305091e-06 -1.1786683e-05 -2.7398398e-06 -200.43052 0 Loop time of 27.6564 on 1 procs for 635 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.428855614 -200.430522474 -200.430522474 Force two-norm initial, final = 0.489971 6.31146e-08 Force max component initial, final = 0.43286 4.77575e-08 Final line search alpha, max atom move = 1 4.77575e-08 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.031 | 24.031 | 24.031 | 0.0 | 86.89 Neigh | 2.1228 | 2.1228 | 2.1228 | 0.0 | 7.68 Comm | 0.567 | 0.567 | 0.567 | 0.0 | 2.05 Output | 0.00038218 | 0.00038218 | 0.00038218 | 0.0 | 0.00 Modify | 0.0015929 | 0.0015929 | 0.0015929 | 0.0 | 0.01 Other | | 0.934 | | | 3.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74754 ave 74754 max 74754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74754 Ave neighs/atom = 644.431 Neighbor list builds = 188 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 696309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696309 -200.40361 -200.40361 9.1684257 -1.3004983 -21.443665 50.24944 -200.40361 0 696400 -200.40396 -200.40396 -0.2050444 0.79000641 -0.49233365 -0.91280594 -200.40396 0 696500 -200.40397 -200.40397 0.082912731 -0.031266973 -0.89013 1.1701352 -200.40397 0 696600 -200.40398 -200.40398 -0.11271915 -0.65430296 -0.17701926 0.49316479 -200.40398 0 696700 -200.40398 -200.40398 0.61296862 0.90375843 -0.077801842 1.0129493 -200.40398 0 696800 -200.40398 -200.40398 -0.00097973924 -0.019810549 0.0020695342 0.014801797 -200.40398 0 696900 -200.40398 -200.40398 0.0021129067 0.0017697942 0.0017324648 0.0028364612 -200.40398 0 697000 -200.40398 -200.40398 -0.00010753878 0.0011655002 -0.00069347229 -0.00079464424 -200.40398 0 697100 -200.40398 -200.40398 -1.2945528e-07 -6.3905925e-07 1.0587691e-06 -8.0807569e-07 -200.40398 0 697200 -200.40398 -200.40398 -3.9256269e-07 -3.9807418e-07 -3.1615606e-07 -4.6345782e-07 -200.40398 0 697259 -200.40398 -200.40398 -7.7376357e-10 -1.9750868e-09 -8.8810816e-10 5.4190426e-10 -200.40398 0 Loop time of 38.8769 on 1 procs for 950 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.403614671 -200.403978547 -200.403978547 Force two-norm initial, final = 0.224933 1.405e-11 Force max component initial, final = 0.203622 8.00418e-12 Final line search alpha, max atom move = 1 8.00418e-12 Iterations, force evaluations = 950 1899 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.686 | 35.686 | 35.686 | 0.0 | 91.79 Neigh | 0.89105 | 0.89105 | 0.89105 | 0.0 | 2.29 Comm | 0.72377 | 0.72377 | 0.72377 | 0.0 | 1.86 Output | 0.00047755 | 0.00047755 | 0.00047755 | 0.0 | 0.00 Modify | 0.038971 | 0.038971 | 0.038971 | 0.0 | 0.10 Other | | 1.536 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74762 ave 74762 max 74762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74762 Ave neighs/atom = 644.5 Neighbor list builds = 80 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 697259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697259 -200.34083 -200.34083 21.363049 -55.893512 1.1432945 118.83936 -200.34083 0 697300 -200.3427 -200.3427 6.2427707 1.3082108 17.252077 0.16802388 -200.3427 0 697400 -200.34279 -200.34279 0.39261388 1.7911487 -0.24779937 -0.36550773 -200.34279 0 697500 -200.34279 -200.34279 0.11145439 0.11591457 -0.038668045 0.25711665 -200.34279 0 697600 -200.3428 -200.3428 0.52545011 0.51956025 0.51601389 0.54077617 -200.3428 0 697700 -200.3428 -200.3428 0.0035471973 -0.0049405491 -0.02012413 0.035706271 -200.3428 0 697800 -200.3428 -200.3428 0.0063719279 -0.012893534 -0.0086932803 0.040702598 -200.3428 0 697900 -200.3428 -200.3428 0.0066118372 -0.014129144 -0.0060037142 0.03996837 -200.3428 0 698000 -200.3428 -200.3428 0.0014381468 -0.0030491084 0.00050991152 0.0068536374 -200.3428 0 698100 -200.3428 -200.3428 -0.0061241664 -0.00066626117 0.0028805377 -0.020586776 -200.3428 0 698200 -200.3428 -200.3428 0.00065551429 -0.00042608574 -2.0690997e-05 0.0024133196 -200.3428 0 698208 -200.3428 -200.3428 -0.0064493924 -0.0075488365 -0.0073591516 -0.0044401892 -200.3428 0 Loop time of 38.913 on 1 procs for 949 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.340829362 -200.342798928 -200.342798928 Force two-norm initial, final = 0.540246 4.69949e-05 Force max component initial, final = 0.481607 3.0608e-05 Final line search alpha, max atom move = 1 3.0608e-05 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.903 | 35.903 | 35.903 | 0.0 | 92.26 Neigh | 0.93108 | 0.93108 | 0.93108 | 0.0 | 2.39 Comm | 0.59397 | 0.59397 | 0.59397 | 0.0 | 1.53 Output | 0.00060821 | 0.00060821 | 0.00060821 | 0.0 | 0.00 Modify | 0.0023794 | 0.0023794 | 0.0023794 | 0.0 | 0.01 Other | | 1.482 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74726 ave 74726 max 74726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74726 Ave neighs/atom = 644.19 Neighbor list builds = 86 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 698208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698208 -200.28246 -200.28246 20.35205 -56.156499 2.5009842 114.71167 -200.28246 0 698300 -200.28423 -200.28423 -0.21726443 -0.42575769 0.43332692 -0.65936253 -200.28423 0 698400 -200.28426 -200.28426 0.17934671 0.39513603 0.13227994 0.010624159 -200.28426 0 698500 -200.28426 -200.28426 -0.51260929 0.11575338 -0.55606771 -1.0975136 -200.28426 0 698600 -200.28426 -200.28426 -0.051994104 -0.099896638 0.01693924 -0.073024914 -200.28426 0 698700 -200.28426 -200.28426 -0.030066075 0.01816865 -0.073456138 -0.034910736 -200.28426 0 698800 -200.28426 -200.28426 0.017088577 0.021522411 0.014610013 0.015133305 -200.28426 0 698900 -200.28426 -200.28426 -0.0041358489 0.013561922 -0.0056641565 -0.020305312 -200.28426 0 699000 -200.28426 -200.28426 -2.5290909e-05 0.0012763176 0.00094302357 -0.0022952139 -200.28426 0 699100 -200.28426 -200.28426 3.6708099e-05 0.0016267767 -0.0018870389 0.00037038643 -200.28426 0 699200 -200.28426 -200.28426 5.1153569e-05 -0.00055317418 0.00056143298 0.00014520191 -200.28426 0 699300 -200.28426 -200.28426 1.1722336e-07 -8.7498344e-07 -8.1234553e-07 2.0389991e-06 -200.28426 0 699400 -200.28426 -200.28426 -2.9836052e-06 -6.3383965e-06 -3.7622837e-06 1.1498645e-06 -200.28426 0 699500 -200.28426 -200.28426 -1.2863491e-07 -9.4884728e-08 -1.8365685e-07 -1.0736314e-07 -200.28426 0 699594 -200.28426 -200.28426 -2.2283184e-08 -8.7295204e-09 -6.5547911e-08 7.4278788e-09 -200.28426 0 Loop time of 56.214 on 1 procs for 1386 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.282458855 -200.28425699 -200.28425699 Force two-norm initial, final = 0.525378 2.70726e-10 Force max component initial, final = 0.464977 2.65722e-10 Final line search alpha, max atom move = 1 2.65722e-10 Iterations, force evaluations = 1386 2771 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.98 | 51.98 | 51.98 | 0.0 | 92.47 Neigh | 0.85423 | 0.85423 | 0.85423 | 0.0 | 1.52 Comm | 0.98586 | 0.98586 | 0.98586 | 0.0 | 1.75 Output | 0.00076103 | 0.00076103 | 0.00076103 | 0.0 | 0.00 Modify | 0.0034814 | 0.0034814 | 0.0034814 | 0.0 | 0.01 Other | | 2.389 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74914 ave 74914 max 74914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74914 Ave neighs/atom = 645.81 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 : 699594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699594 -200.22966 -200.22966 18.602002 -52.480546 3.1048059 105.18175 -200.22966 0 699600 -200.23064 -200.23064 2.6488583 6.8178391 0.62438111 0.50435469 -200.23064 0 699700 -200.23112 -200.23112 -0.51825057 -0.29205587 -0.33812811 -0.92456772 -200.23112 0 699800 -200.23114 -200.23114 -0.044376548 -0.10853002 -0.1694259 0.14482627 -200.23114 0 699900 -200.23114 -200.23114 -0.044900185 -0.024783264 -0.19867977 0.088762474 -200.23114 0 700000 -200.23114 -200.23114 0.047820049 0.0010267684 -0.12289033 0.26532371 -200.23114 0 700100 -200.23114 -200.23114 -0.0051639737 -0.0020930396 -0.036056241 0.02265736 -200.23114 0 700200 -200.23114 -200.23114 0.018936931 0.022974315 0.019011554 0.014824923 -200.23114 0 700300 -200.23114 -200.23114 0.0031069369 0.0030135059 0.0032362296 0.0030710752 -200.23114 0 700368 -200.23114 -200.23114 -3.0569497e-06 -1.2879135e-05 1.327487e-05 -9.5665847e-06 -200.23114 0 Loop time of 32.1212 on 1 procs for 774 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.229659354 -200.231137125 -200.231137125 Force two-norm initial, final = 0.483529 1.6756e-07 Force max component initial, final = 0.426436 5.38253e-08 Final line search alpha, max atom move = 0.5 2.69126e-08 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.03 | 29.03 | 29.03 | 0.0 | 90.38 Neigh | 1.1802 | 1.1802 | 1.1802 | 0.0 | 3.67 Comm | 0.618 | 0.618 | 0.618 | 0.0 | 1.92 Output | 0.000453 | 0.000453 | 0.000453 | 0.0 | 0.00 Modify | 0.0019317 | 0.0019317 | 0.0019317 | 0.0 | 0.01 Other | | 1.291 | | | 4.02 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: 74898 ave 74898 max 74898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74898 Ave neighs/atom = 645.672 Neighbor list builds = 104 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 : 700368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700368 -200.18451 -200.18451 16.112878 -45.762094 3.2864671 90.814261 -200.18451 0 700400 -200.18549 -200.18549 -1.3183552 -1.2949353 2.6419897 -5.3021201 -200.18549 0 700500 -200.18559 -200.18559 -0.87792555 -3.1367684 -3.2303768 3.7333686 -200.18559 0 700600 -200.1856 -200.1856 0.024143006 -0.099622366 0.24932079 -0.077269406 -200.1856 0 700700 -200.1856 -200.1856 0.11074503 0.16637998 0.18260045 -0.016745343 -200.1856 0 700800 -200.1856 -200.1856 -0.028389235 -0.0303459 -0.088482583 0.033660778 -200.1856 0 700900 -200.1856 -200.1856 0.037636256 0.046878423 0.049153773 0.016876571 -200.1856 0 701000 -200.1856 -200.1856 -0.03553451 -0.03900131 -0.017989273 -0.049612948 -200.1856 0 701100 -200.1856 -200.1856 0.0015939658 0.0075596156 0.0055285243 -0.0083062425 -200.1856 0 701200 -200.1856 -200.1856 -0.003804775 -0.0039345035 -0.0048190723 -0.0026607494 -200.1856 0 701300 -200.1856 -200.1856 0.001577492 0.0021790183 0.0014989711 0.0010544865 -200.1856 0 701400 -200.1856 -200.1856 0.00050502408 0.00061285548 0.00037152237 0.00053069439 -200.1856 0 701460 -200.1856 -200.1856 8.8936997e-08 2.4234131e-07 -8.0694505e-08 1.0516419e-07 -200.1856 0 Loop time of 44.704 on 1 procs for 1092 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.184513602 -200.185595975 -200.185595975 Force two-norm initial, final = 0.418358 2.34065e-08 Force max component initial, final = 0.368257 5.38952e-09 Final line search alpha, max atom move = 0.5 2.69476e-09 Iterations, force evaluations = 1092 2184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.14 | 41.14 | 41.14 | 0.0 | 92.03 Neigh | 1.001 | 1.001 | 1.001 | 0.0 | 2.24 Comm | 0.66625 | 0.66625 | 0.66625 | 0.0 | 1.49 Output | 0.00064135 | 0.00064135 | 0.00064135 | 0.0 | 0.00 Modify | 0.05971 | 0.05971 | 0.05971 | 0.0 | 0.13 Other | | 1.836 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74834 ave 74834 max 74834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74834 Ave neighs/atom = 645.121 Neighbor list builds = 88 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 701460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701460 -200.14857 -200.14857 12.690444 -37.086484 3.0050438 72.152771 -200.14857 0 701500 -200.1492 -200.1492 -0.61800421 0.18222106 -2.8929868 0.85675307 -200.1492 0 701600 -200.14925 -200.14925 -0.012268341 -0.40539684 0.074620721 0.2939711 -200.14925 0 701700 -200.14925 -200.14925 -0.0094800954 -0.033833787 -0.036541289 0.04193479 -200.14925 0 701800 -200.14925 -200.14925 0.0083253947 0.091418723 0.098000062 -0.1644426 -200.14925 0 701900 -200.14925 -200.14925 -0.050352131 -0.087265802 -0.0548686 -0.0089219892 -200.14925 0 702000 -200.14925 -200.14925 -0.034314904 -0.04368281 -0.033372952 -0.025888949 -200.14925 0 702100 -200.14925 -200.14925 -0.0028507726 -0.0094625918 -0.01086935 0.011779624 -200.14925 0 702193 -200.14925 -200.14925 0.011661825 0.016590259 0.0089468661 0.0094483491 -200.14925 0 Loop time of 30.1751 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 = -200.148565851 -200.149252859 -200.149252859 Force two-norm initial, final = 0.333844 9.33082e-05 Force max component initial, final = 0.292631 6.73057e-05 Final line search alpha, max atom move = 1 6.73057e-05 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.531 | 27.531 | 27.531 | 0.0 | 91.24 Neigh | 0.85169 | 0.85169 | 0.85169 | 0.0 | 2.82 Comm | 0.4505 | 0.4505 | 0.4505 | 0.0 | 1.49 Output | 0.00040627 | 0.00040627 | 0.00040627 | 0.0 | 0.00 Modify | 0.0018206 | 0.0018206 | 0.0018206 | 0.0 | 0.01 Other | | 1.339 | | | 4.44 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: 74798 ave 74798 max 74798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74798 Ave neighs/atom = 644.81 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 : 702193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702193 -200.1229 -200.1229 9.0321505 -26.752121 2.220918 51.627654 -200.1229 0 702200 -200.12314 -200.12314 -1.6045341 -1.516181 -2.043235 -1.2541864 -200.12314 0 702300 -200.12325 -200.12325 0.5257476 0.72138824 0.90750288 -0.051648315 -200.12325 0 702400 -200.12326 -200.12326 0.7402717 0.61920177 0.6600631 0.94155023 -200.12326 0 702500 -200.12326 -200.12326 0.10356415 0.040223595 -0.021917059 0.29238592 -200.12326 0 702600 -200.12326 -200.12326 -0.2629513 -0.25790357 -0.33839557 -0.19255474 -200.12326 0 702700 -200.12326 -200.12326 0.054735123 0.11958879 0.072930193 -0.028313614 -200.12326 0 702800 -200.12326 -200.12326 -0.022357892 -0.011095765 -0.066512956 0.010535044 -200.12326 0 702900 -200.12326 -200.12326 0.026110352 0.035512855 0.00549893 0.037319269 -200.12326 0 703000 -200.12326 -200.12326 0.074265508 0.076098211 0.0513651 0.095333213 -200.12326 0 703100 -200.12326 -200.12326 -0.0012657694 -0.0019282357 -0.0014484588 -0.0004206137 -200.12326 0 703200 -200.12326 -200.12326 -0.0038344551 -0.0027923853 -0.0027801274 -0.0059308524 -200.12326 0 703274 -200.12326 -200.12326 -2.0509397e-05 -4.5214274e-05 -2.1682674e-05 5.368757e-06 -200.12326 0 Loop time of 44.2192 on 1 procs for 1081 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.122904582 -200.123257516 -200.123257516 Force two-norm initial, final = 0.239319 5.83028e-07 Force max component initial, final = 0.209416 1.83441e-07 Final line search alpha, max atom move = 1 1.83441e-07 Iterations, force evaluations = 1081 2162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.926 | 40.926 | 40.926 | 0.0 | 92.55 Neigh | 0.80436 | 0.80436 | 0.80436 | 0.0 | 1.82 Comm | 0.80569 | 0.80569 | 0.80569 | 0.0 | 1.82 Output | 0.00063777 | 0.00063777 | 0.00063777 | 0.0 | 0.00 Modify | 0.0027075 | 0.0027075 | 0.0027075 | 0.0 | 0.01 Other | | 1.68 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74762 ave 74762 max 74762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74762 Ave neighs/atom = 644.5 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 : 703274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703274 -200.10822 -200.10822 5.0140739 -15.590509 1.1734554 29.459275 -200.10822 0 703300 -200.10832 -200.10832 0.072146085 -2.6360451 1.6794154 1.1730679 -200.10832 0 703400 -200.10834 -200.10834 0.18333473 0.63936574 0.078639772 -0.16800131 -200.10834 0 703500 -200.10834 -200.10834 -0.027944106 -0.10221443 0.11985968 -0.10147757 -200.10834 0 703600 -200.10834 -200.10834 0.14466528 0.3593969 -0.037184649 0.11178358 -200.10834 0 703700 -200.10834 -200.10834 -0.017455018 -0.041640575 0.023716887 -0.034441365 -200.10834 0 703800 -200.10834 -200.10834 -0.0025213762 0.015699677 -0.0027496594 -0.020514146 -200.10834 0 703900 -200.10834 -200.10834 0.002146741 0.0094059102 0.0066056112 -0.0095712985 -200.10834 0 704000 -200.10834 -200.10834 -0.00076548089 -0.0013293836 -0.0010933777 0.00012631864 -200.10834 0 704100 -200.10834 -200.10834 -0.00015749354 -5.1163889e-05 0.0002424452 -0.00066376193 -200.10834 0 704200 -200.10834 -200.10834 -0.00024125187 -0.00034563212 -0.00032822243 -4.9901066e-05 -200.10834 0 704290 -200.10834 -200.10834 0.00025988713 0.00027052904 0.0002773073 0.00023182505 -200.10834 0 Loop time of 41.2191 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 = -200.108219153 -200.108338423 -200.108338423 Force two-norm initial, final = 0.137222 2.45758e-06 Force max component initial, final = 0.119505 1.12496e-06 Final line search alpha, max atom move = 1 1.12496e-06 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.303 | 38.303 | 38.303 | 0.0 | 92.93 Neigh | 0.38798 | 0.38798 | 0.38798 | 0.0 | 0.94 Comm | 0.75324 | 0.75324 | 0.75324 | 0.0 | 1.83 Output | 0.020876 | 0.020876 | 0.020876 | 0.0 | 0.05 Modify | 0.02302 | 0.02302 | 0.02302 | 0.0 | 0.06 Other | | 1.731 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74762 ave 74762 max 74762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74762 Ave neighs/atom = 644.5 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 : 704290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704290 -200.10489 -200.10489 1.0298773 -3.7394807 0.19553682 6.6335759 -200.10489 0 704300 -200.1049 -200.1049 0.13295936 0.41847786 0.053716848 -0.073316624 -200.1049 0 704400 -200.1049 -200.1049 -0.050652787 -0.055535032 -0.13558328 0.039159957 -200.1049 0 704500 -200.1049 -200.1049 -0.0025890467 -0.015994918 -0.038028698 0.046256475 -200.1049 0 704600 -200.1049 -200.1049 0.017796297 -0.019669257 -0.0028934673 0.075951614 -200.1049 0 704700 -200.1049 -200.1049 0.00086449137 0.0062294619 -0.0050661915 0.0014302037 -200.1049 0 704800 -200.1049 -200.1049 0.00018053814 6.4976023e-05 0.00010140387 0.00037523453 -200.1049 0 704900 -200.1049 -200.1049 -2.1916509e-05 -1.5828046e-05 -2.5047718e-05 -2.4873762e-05 -200.1049 0 705000 -200.1049 -200.1049 -2.1343547e-08 -6.0855105e-07 4.5252813e-07 9.199228e-08 -200.1049 0 705100 -200.1049 -200.1049 6.5598054e-11 -2.4535589e-09 1.6113327e-09 1.0390203e-09 -200.1049 0 705154 -200.1049 -200.1049 -1.9559688e-09 -2.8186656e-09 -1.596814e-09 -1.4524268e-09 -200.1049 0 Loop time of 34.9434 on 1 procs for 864 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.104888691 -200.104899824 -200.104899824 Force two-norm initial, final = 0.0317015 1.60245e-11 Force max component initial, final = 0.0269115 1.14352e-11 Final line search alpha, max atom move = 1 1.14352e-11 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.779 | 32.779 | 32.779 | 0.0 | 93.81 Neigh | 0.044358 | 0.044358 | 0.044358 | 0.0 | 0.13 Comm | 0.68914 | 0.68914 | 0.68914 | 0.0 | 1.97 Output | 0.00052452 | 0.00052452 | 0.00052452 | 0.0 | 0.00 Modify | 0.0023036 | 0.0023036 | 0.0023036 | 0.0 | 0.01 Other | | 1.428 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74774 ave 74774 max 74774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74774 Ave neighs/atom = 644.603 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 : 705154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705154 -200.11299 -200.11299 -2.8575011 8.1890194 -0.67288322 -16.088639 -200.11299 0 705200 -200.11303 -200.11303 0.26919642 -0.3450787 0.28481984 0.86784812 -200.11303 0 705300 -200.11303 -200.11303 0.27699563 0.37553613 0.32316639 0.13228437 -200.11303 0 705400 -200.11303 -200.11303 -0.14021257 -0.11926521 -0.1181474 -0.18322509 -200.11303 0 705500 -200.11303 -200.11303 -0.0022713908 -0.010900415 -0.010233287 0.01431953 -200.11303 0 705600 -200.11303 -200.11303 -0.0017893581 0.011064038 -0.022047969 0.005615857 -200.11303 0 705700 -200.11303 -200.11303 -0.0036381804 -0.0034003344 -0.0012003529 -0.006313854 -200.11303 0 705800 -200.11303 -200.11303 -0.0031199505 -0.0013506683 -0.0033058904 -0.004703293 -200.11303 0 705900 -200.11303 -200.11303 0.00054521474 8.6711735e-06 0.00098685248 0.00064012056 -200.11303 0 706000 -200.11303 -200.11303 -0.0010758142 -0.00059701123 -0.0012358702 -0.001394561 -200.11303 0 706100 -200.11303 -200.11303 0.0012332524 0.0018103675 0.0015589715 0.00033041824 -200.11303 0 706200 -200.11303 -200.11303 -7.4363078e-05 -0.00042554348 -0.0001149164 0.00031737065 -200.11303 0 706300 -200.11303 -200.11303 -7.2701697e-08 1.5362443e-05 -9.7707887e-06 -5.8097591e-06 -200.11303 0 706400 -200.11303 -200.11303 5.2565045e-06 2.7186068e-06 7.3360816e-06 5.714825e-06 -200.11303 0 706500 -200.11303 -200.11303 1.9415611e-08 1.57687e-08 2.2174256e-08 2.0303877e-08 -200.11303 0 706600 -200.11303 -200.11303 -8.780803e-09 -3.9990537e-09 -1.6133575e-08 -6.2097804e-09 -200.11303 0 706643 -200.11303 -200.11303 2.7357036e-09 2.0949528e-09 1.9669203e-09 4.1452376e-09 -200.11303 0 Loop time of 59.9914 on 1 procs for 1489 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.112988772 -200.113027456 -200.113027456 Force two-norm initial, final = 0.0744348 2.68554e-11 Force max component initial, final = 0.0652701 1.68172e-11 Final line search alpha, max atom move = 1 1.68172e-11 Iterations, force evaluations = 1489 2977 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.555 | 56.555 | 56.555 | 0.0 | 94.27 Neigh | 0.25874 | 0.25874 | 0.25874 | 0.0 | 0.43 Comm | 0.89534 | 0.89534 | 0.89534 | 0.0 | 1.49 Output | 0.00084376 | 0.00084376 | 0.00084376 | 0.0 | 0.00 Modify | 0.0038412 | 0.0038412 | 0.0038412 | 0.0 | 0.01 Other | | 2.278 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74762 ave 74762 max 74762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74762 Ave neighs/atom = 644.5 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 : 706643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706643 -200.13232 -200.13232 -6.6912983 19.774459 -1.3363291 -38.512025 -200.13232 0 706700 -200.1325 -200.1325 3.4705908 0.23202575 8.5502216 1.629525 -200.1325 0 706800 -200.13252 -200.13252 -0.11352543 -0.41183927 0.20781918 -0.1365562 -200.13252 0 706900 -200.13252 -200.13252 0.26737856 0.32772756 0.43319996 0.041208142 -200.13252 0 707000 -200.13252 -200.13252 -1.0162346 -0.89248337 -0.23317299 -1.9230475 -200.13252 0 707100 -200.13252 -200.13252 0.064965833 0.16733078 -0.03858742 0.066154136 -200.13252 0 707200 -200.13252 -200.13252 -0.015788631 -0.072790179 0.02712298 -0.0016986959 -200.13252 0 707300 -200.13252 -200.13252 0.0013554044 -0.014449802 0.033759764 -0.015243748 -200.13252 0 707400 -200.13252 -200.13252 0.029728632 0.041033518 0.014144936 0.034007443 -200.13252 0 707500 -200.13252 -200.13252 -0.014010908 -0.017769552 -0.0011936879 -0.023069484 -200.13252 0 707600 -200.13252 -200.13252 -6.2591106e-05 0.0010761966 -0.0011820384 -8.1931546e-05 -200.13252 0 707700 -200.13252 -200.13252 0.00045381502 0.0004804187 0.00044075124 0.00044027514 -200.13252 0 707759 -200.13252 -200.13252 -5.6309241e-08 1.9513665e-07 -1.000506e-06 6.3644162e-07 -200.13252 0 Loop time of 45.2002 on 1 procs for 1116 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.132321449 -200.132519441 -200.132519441 Force two-norm initial, final = 0.178108 2.64048e-07 Force max component initial, final = 0.156235 6.67558e-08 Final line search alpha, max atom move = 0.5 3.33779e-08 Iterations, force evaluations = 1116 2232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.238 | 42.238 | 42.238 | 0.0 | 93.45 Neigh | 0.3867 | 0.3867 | 0.3867 | 0.0 | 0.86 Comm | 0.73916 | 0.73916 | 0.73916 | 0.0 | 1.64 Output | 0.016985 | 0.016985 | 0.016985 | 0.0 | 0.04 Modify | 0.043611 | 0.043611 | 0.043611 | 0.0 | 0.10 Other | | 1.776 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74778 ave 74778 max 74778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74778 Ave neighs/atom = 644.638 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 : 707759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707759 -200.16238 -200.16238 -10.01912 30.588365 -2.2598444 -58.385881 -200.16238 0 707800 -200.16281 -200.16281 0.62346268 1.4303918 1.1424052 -0.70240895 -200.16281 0 707900 -200.16284 -200.16284 -1.1892523 -1.8214948 -1.7107004 -0.035561826 -200.16284 0 708000 -200.16284 -200.16284 -0.41651799 -0.31299517 -0.12838348 -0.80817533 -200.16284 0 708100 -200.16284 -200.16284 -0.19115002 -0.394385 0.314408 -0.49347306 -200.16284 0 708200 -200.16284 -200.16284 -0.35825818 -0.27642056 -0.2911538 -0.50720017 -200.16284 0 708300 -200.16284 -200.16284 0.028482633 0.017927826 0.08147361 -0.013953537 -200.16284 0 708400 -200.16284 -200.16284 -0.0020698255 -0.0082712707 -0.0048048536 0.0068666478 -200.16284 0 708500 -200.16284 -200.16284 -0.0012552305 -0.00017204597 0.0023802195 -0.0059738649 -200.16284 0 708600 -200.16284 -200.16284 -6.4629563e-05 -0.004757318 0.0004560554 0.0041073739 -200.16284 0 708700 -200.16284 -200.16284 0.00019912283 0.0082225059 0.00036151678 -0.0079866542 -200.16284 0 708800 -200.16284 -200.16284 -0.0044170877 -0.0055958787 -0.0098965858 0.0022412015 -200.16284 0 708900 -200.16284 -200.16284 -0.0017306538 -0.00054849151 -0.0016377453 -0.0030057246 -200.16284 0 709000 -200.16284 -200.16284 0.0016054668 0.00081763199 0.0011912321 0.0028075364 -200.16284 0 709100 -200.16284 -200.16284 -0.0015719137 -0.001418126 -0.0021858164 -0.0011117988 -200.16284 0 709200 -200.16284 -200.16284 -2.5679605e-07 -1.5800972e-05 1.3850143e-05 1.1804401e-06 -200.16284 0 709300 -200.16284 -200.16284 -2.9543699e-06 -3.1888166e-07 -5.8658154e-06 -2.6784126e-06 -200.16284 0 709400 -200.16284 -200.16284 6.4043665e-08 6.5279682e-08 6.3327012e-08 6.3524302e-08 -200.16284 0 709500 -200.16284 -200.16284 2.3613395e-09 -5.7905334e-09 4.7590779e-09 8.1154741e-09 -200.16284 0 709600 -200.16284 -200.16284 1.0031846e-09 -3.2400075e-10 -1.0195247e-09 4.3530791e-09 -200.16284 0 709700 -200.16284 -200.16284 5.7368504e-10 2.3247803e-10 1.4450374e-09 4.3539712e-11 -200.16284 0 709717 -200.16284 -200.16284 2.5661362e-10 -2.5278819e-10 -5.5006483e-10 1.5726939e-09 -200.16284 0 Loop time of 79.032 on 1 procs for 1958 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.162378459 -200.162844641 -200.162844641 Force two-norm initial, final = 0.271232 7.13008e-12 Force max component initial, final = 0.236841 6.38015e-12 Final line search alpha, max atom move = 1 6.38015e-12 Iterations, force evaluations = 1958 3915 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.919 | 73.919 | 73.919 | 0.0 | 93.53 Neigh | 0.45639 | 0.45639 | 0.45639 | 0.0 | 0.58 Comm | 1.5061 | 1.5061 | 1.5061 | 0.0 | 1.91 Output | 0.021534 | 0.021534 | 0.021534 | 0.0 | 0.03 Modify | 0.0048966 | 0.0048966 | 0.0048966 | 0.0 | 0.01 Other | | 3.124 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74786 ave 74786 max 74786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74786 Ave neighs/atom = 644.707 Neighbor list builds = 44 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 709717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709717 -200.2023 -200.2023 -13.969515 38.865017 -3.0430825 -77.730479 -200.2023 0 709800 -200.20309 -200.20309 1.3334201 3.293882 1.5637323 -0.85735402 -200.20309 0 709900 -200.20312 -200.20312 -0.27216223 -0.06461118 0.39197075 -1.1438463 -200.20312 0 710000 -200.20312 -200.20312 0.13236396 0.33057262 0.019241054 0.047278211 -200.20312 0 710100 -200.20312 -200.20312 0.005756576 -0.03258112 -0.0085850361 0.058435884 -200.20312 0 710200 -200.20312 -200.20312 -0.0047043487 0.009281271 -0.0039116412 -0.019482676 -200.20312 0 710300 -200.20312 -200.20312 -0.0078315372 0.0014424214 -0.01120916 -0.013727873 -200.20312 0 710400 -200.20312 -200.20312 0.0072512486 0.013772448 0.023499504 -0.015518206 -200.20312 0 710500 -200.20312 -200.20312 0.0017468026 -0.0052140172 -0.01725177 0.027706195 -200.20312 0 710600 -200.20312 -200.20312 -0.00028443566 -0.0031071929 -0.0022653226 0.0045192085 -200.20312 0 710682 -200.20312 -200.20312 -0.0054725823 -0.007714687 -0.0048267304 -0.0038763295 -200.20312 0 Loop time of 40.0531 on 1 procs for 965 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.202298689 -200.203120414 -200.203120414 Force two-norm initial, final = 0.357573 4.37544e-05 Force max component initial, final = 0.315279 3.12808e-05 Final line search alpha, max atom move = 1 3.12808e-05 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.56 | 36.56 | 36.56 | 0.0 | 91.28 Neigh | 1.2615 | 1.2615 | 1.2615 | 0.0 | 3.15 Comm | 0.7328 | 0.7328 | 0.7328 | 0.0 | 1.83 Output | 0.00051379 | 0.00051379 | 0.00051379 | 0.0 | 0.00 Modify | 0.0023501 | 0.0023501 | 0.0023501 | 0.0 | 0.01 Other | | 1.496 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74842 ave 74842 max 74842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74842 Ave neighs/atom = 645.19 Neighbor list builds = 110 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 : 710682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710682 -200.2508 -200.2508 -16.389213 46.732521 -3.0642012 -92.835959 -200.2508 0 710700 -200.25185 -200.25185 -2.5436389 -19.410102 14.758153 -2.9789677 -200.25185 0 710800 -200.252 -200.252 0.34417841 0.049134122 0.86574616 0.11765496 -200.252 0 710900 -200.252 -200.252 0.94159303 0.11386941 0.45343711 2.2574726 -200.252 0 711000 -200.252 -200.252 0.0067390492 0.0099780447 0.079109459 -0.068870356 -200.252 0 711100 -200.252 -200.252 0.00029837917 -0.012738331 0.0030536674 0.010579801 -200.252 0 711200 -200.252 -200.252 0.036891053 0.041216945 0.060045773 0.0094104406 -200.252 0 711300 -200.252 -200.252 -0.021117585 -0.020119578 -0.033389564 -0.0098436136 -200.252 0 711400 -200.252 -200.252 0.0008401041 0.00097970704 0.00087641981 0.00066418544 -200.252 0 711500 -200.252 -200.252 1.8700007e-05 6.140497e-05 -4.589391e-05 4.058896e-05 -200.252 0 711594 -200.252 -200.252 4.866854e-07 -1.1439265e-06 8.1306168e-07 1.790921e-06 -200.252 0 Loop time of 37.3877 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 = -200.250799779 -200.252003708 -200.252003708 Force two-norm initial, final = 0.427583 9.23954e-09 Force max component initial, final = 0.376494 7.26404e-09 Final line search alpha, max atom move = 1 7.26404e-09 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.593 | 34.593 | 34.593 | 0.0 | 92.52 Neigh | 0.67504 | 0.67504 | 0.67504 | 0.0 | 1.81 Comm | 0.55871 | 0.55871 | 0.55871 | 0.0 | 1.49 Output | 0.00050139 | 0.00050139 | 0.00050139 | 0.0 | 0.00 Modify | 0.0021775 | 0.0021775 | 0.0021775 | 0.0 | 0.01 Other | | 1.559 | | | 4.17 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: 74886 ave 74886 max 74886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74886 Ave neighs/atom = 645.569 Neighbor list builds = 64 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 711594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711594 -200.30611 -200.30611 -18.618255 51.498699 -2.8931453 -104.46032 -200.30611 0 711600 -200.30712 -200.30712 -14.395755 -19.946701 -8.5268454 -14.713717 -200.30712 0 711700 -200.30766 -200.30766 -0.019207376 -0.22811686 0.58313784 -0.41264311 -200.30766 0 711800 -200.30766 -200.30766 -0.19557385 -0.043358003 -0.28433876 -0.25902478 -200.30766 0 711900 -200.30766 -200.30766 0.25020769 0.29175009 0.11186166 0.34701132 -200.30766 0 712000 -200.30766 -200.30766 0.014582702 0.022181745 0.0039704956 0.017595866 -200.30766 0 712100 -200.30766 -200.30766 -0.004104511 -0.0053410924 -0.0022938141 -0.0046786266 -200.30766 0 712200 -200.30766 -200.30766 -0.0001190102 0.0001003473 -0.00041379148 -4.3586419e-05 -200.30766 0 712300 -200.30766 -200.30766 -0.00043185469 0.00045615289 -0.00026770065 -0.0014840163 -200.30766 0 712400 -200.30766 -200.30766 6.3322801e-06 1.6776752e-05 6.1242333e-05 -5.9022245e-05 -200.30766 0 712500 -200.30766 -200.30766 8.8771839e-07 1.86922e-06 1.0353131e-06 -2.4137793e-07 -200.30766 0 712560 -200.30766 -200.30766 1.0090597e-08 2.3841104e-08 1.1875471e-08 -5.4447832e-09 -200.30766 0 Loop time of 39.7336 on 1 procs for 966 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.306109401 -200.307664927 -200.307664927 Force two-norm initial, final = 0.479106 1.28713e-10 Force max component initial, final = 0.423559 9.66243e-11 Final line search alpha, max atom move = 1 9.66243e-11 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.802 | 36.802 | 36.802 | 0.0 | 92.62 Neigh | 0.82505 | 0.82505 | 0.82505 | 0.0 | 2.08 Comm | 0.64362 | 0.64362 | 0.64362 | 0.0 | 1.62 Output | 0.00053835 | 0.00053835 | 0.00053835 | 0.0 | 0.00 Modify | 0.0024745 | 0.0024745 | 0.0024745 | 0.0 | 0.01 Other | | 1.459 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74906 ave 74906 max 74906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74906 Ave neighs/atom = 645.741 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 : 712560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712560 -200.36587 -200.36587 -19.949904 53.593149 -1.8464913 -111.59637 -200.36587 0 712600 -200.36754 -200.36754 0.51592474 -13.237956 10.066884 4.7188469 -200.36754 0 712700 -200.36767 -200.36767 -0.33463168 -0.31423282 -0.90882629 0.21916406 -200.36767 0 712800 -200.36768 -200.36768 -0.039609085 -0.013537975 -0.087306564 -0.017982716 -200.36768 0 712900 -200.36768 -200.36768 -0.066295782 -0.16069222 0.0045040376 -0.042699167 -200.36768 0 713000 -200.36768 -200.36768 0.028534564 -0.0042559137 0.043562558 0.046297048 -200.36768 0 713100 -200.36768 -200.36768 -0.0011656344 -0.0014312392 -0.00068390279 -0.0013817612 -200.36768 0 713167 -200.36768 -200.36768 2.4387279e-05 -4.3947758e-06 3.4363797e-06 7.4120232e-05 -200.36768 0 Loop time of 26.1734 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 = -200.365865245 -200.367676811 -200.367676811 Force two-norm initial, final = 0.509196 5.6878e-07 Force max component initial, final = 0.452403 3.00536e-07 Final line search alpha, max atom move = 1 3.00536e-07 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.017 | 23.017 | 23.017 | 0.0 | 87.94 Neigh | 1.7112 | 1.7112 | 1.7112 | 0.0 | 6.54 Comm | 0.49214 | 0.49214 | 0.49214 | 0.0 | 1.88 Output | 0.00033903 | 0.00033903 | 0.00033903 | 0.0 | 0.00 Modify | 0.0015047 | 0.0015047 | 0.0015047 | 0.0 | 0.01 Other | | 0.9515 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74770 ave 74770 max 74770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74770 Ave neighs/atom = 644.569 Neighbor list builds = 144 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 : 713167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713167 -200.42711 -200.42711 -20.167273 51.998687 -0.25089525 -112.24961 -200.42711 0 713200 -200.42883 -200.42883 2.2595301 2.7557249 3.9588837 0.063981666 -200.42883 0 713300 -200.42899 -200.42899 -0.84964072 -1.8866184 -0.49688978 -0.16541399 -200.42899 0 713400 -200.429 -200.429 0.43283227 0.16962774 0.63373056 0.49513852 -200.429 0 713500 -200.429 -200.429 0.15914106 -0.39059346 0.94381136 -0.075794715 -200.429 0 713600 -200.42901 -200.42901 0.058883413 -0.0083423141 -0.031814887 0.21680744 -200.42901 0 713700 -200.42901 -200.42901 -0.00037583658 0.051546097 -0.10272911 0.050055507 -200.42901 0 713800 -200.42901 -200.42901 0.027838883 0.0032455857 0.045812637 0.034458426 -200.42901 0 713900 -200.42901 -200.42901 -0.0088152625 -0.00052332131 -0.0059620543 -0.019960412 -200.42901 0 714000 -200.42901 -200.42901 2.2686618e-05 0.00020764427 0.0004544201 -0.00059400452 -200.42901 0 714100 -200.42901 -200.42901 1.1447349e-05 1.1952819e-05 1.1156329e-05 1.1232899e-05 -200.42901 0 714200 -200.42901 -200.42901 -4.8417204e-09 -5.594191e-08 -1.6461506e-07 2.060318e-07 -200.42901 0 714277 -200.42901 -200.42901 -2.5997204e-09 1.4256579e-08 -2.0383636e-08 -1.6721041e-09 -200.42901 0 Loop time of 46.2573 on 1 procs for 1110 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 = -200.427112295 -200.429006201 -200.429006201 Force two-norm initial, final = 0.508938 1.01971e-10 Force max component initial, final = 0.454957 8.26071e-11 Final line search alpha, max atom move = 1 8.26071e-11 Iterations, force evaluations = 1110 2220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.464 | 42.464 | 42.464 | 0.0 | 91.80 Neigh | 1.0851 | 1.0851 | 1.0851 | 0.0 | 2.35 Comm | 0.86119 | 0.86119 | 0.86119 | 0.0 | 1.86 Output | 0.000669 | 0.000669 | 0.000669 | 0.0 | 0.00 Modify | 0.055689 | 0.055689 | 0.055689 | 0.0 | 0.12 Other | | 1.79 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74770 ave 74770 max 74770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74770 Ave neighs/atom = 644.569 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 : 714277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714277 -200.4863 -200.4863 -19.21782 46.971971 2.3323212 -106.95775 -200.4863 0 714300 -200.48771 -200.48771 -1.3704638 -1.2115968 3.8500106 -6.749805 -200.48771 0 714400 -200.48805 -200.48805 0.18886363 0.48033285 -2.9676046 3.0538626 -200.48805 0 714500 -200.48807 -200.48807 -0.16979226 -0.38847745 -0.12492017 0.0040208486 -200.48807 0 714600 -200.48807 -200.48807 0.16189162 0.22639806 0.23620861 0.023068183 -200.48807 0 714700 -200.48807 -200.48807 -0.024427061 -0.030464246 -0.0073701778 -0.035446759 -200.48807 0 714800 -200.48807 -200.48807 0.0026574491 0.000965913 0.0072338631 -0.00022742867 -200.48807 0 714900 -200.48807 -200.48807 -3.3483845e-05 7.3775753e-05 2.4909923e-05 -0.00019913721 -200.48807 0 715000 -200.48807 -200.48807 -4.2266156e-06 -2.1658045e-05 -2.2868635e-05 3.1846834e-05 -200.48807 0 715100 -200.48807 -200.48807 1.0638791e-08 1.2474568e-08 1.2723887e-08 6.7179157e-09 -200.48807 0 715200 -200.48807 -200.48807 3.2787533e-09 6.8745168e-09 2.0134243e-09 9.4831868e-10 -200.48807 0 715219 -200.48807 -200.48807 2.5963303e-09 2.7594099e-09 1.4147505e-09 3.6148305e-09 -200.48807 0 Loop time of 39.3883 on 1 procs for 942 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.486304882 -200.488067137 -200.488067137 Force two-norm initial, final = 0.480826 2.02311e-11 Force max component initial, final = 0.433419 1.46513e-11 Final line search alpha, max atom move = 1 1.46513e-11 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.577 | 35.577 | 35.577 | 0.0 | 90.32 Neigh | 1.5416 | 1.5416 | 1.5416 | 0.0 | 3.91 Comm | 0.74531 | 0.74531 | 0.74531 | 0.0 | 1.89 Output | 0.00055504 | 0.00055504 | 0.00055504 | 0.0 | 0.00 Modify | 0.022645 | 0.022645 | 0.022645 | 0.0 | 0.06 Other | | 1.501 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74878 ave 74878 max 74878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74878 Ave neighs/atom = 645.5 Neighbor list builds = 132 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 715219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715219 -200.5395 -200.5395 -17.13576 37.980576 5.4924286 -94.880285 -200.5395 0 715300 -200.54086 -200.54086 1.713012 1.9711406 1.8661554 1.3017401 -200.54086 0 715400 -200.5409 -200.5409 0.63416256 1.4953254 0.54442576 -0.13726344 -200.5409 0 715500 -200.54091 -200.54091 0.46568322 0.019589834 0.54252681 0.83493301 -200.54091 0 715600 -200.54091 -200.54091 -0.035859203 -0.1782006 -0.43665995 0.50728294 -200.54091 0 715700 -200.54091 -200.54091 -0.079327311 0.0062963728 -0.008640509 -0.2356378 -200.54091 0 715800 -200.54091 -200.54091 0.029087393 -0.045219181 0.098906632 0.033574727 -200.54091 0 715900 -200.54091 -200.54091 -0.040443221 0.032200071 -0.089936849 -0.063592885 -200.54091 0 716000 -200.54091 -200.54091 0.0030822142 0.003349364 0.0048211698 0.0010761089 -200.54091 0 716081 -200.54091 -200.54091 0.0067732975 0.0079519938 0.0073362137 0.005031685 -200.54091 0 Loop time of 36.6349 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 = -200.539496567 -200.540914008 -200.540914008 Force two-norm initial, final = 0.421379 5.27692e-05 Force max component initial, final = 0.384404 3.22038e-05 Final line search alpha, max atom move = 1 3.22038e-05 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.574 | 32.574 | 32.574 | 0.0 | 88.91 Neigh | 1.8831 | 1.8831 | 1.8831 | 0.0 | 5.14 Comm | 0.59466 | 0.59466 | 0.59466 | 0.0 | 1.62 Output | 0.00043201 | 0.00043201 | 0.00043201 | 0.0 | 0.00 Modify | 0.0021331 | 0.0021331 | 0.0021331 | 0.0 | 0.01 Other | | 1.581 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74906 ave 74906 max 74906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74906 Ave neighs/atom = 645.741 Neighbor list builds = 163 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 : 716081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716081 -200.5827 -200.5827 -13.686415 25.480852 9.6175403 -76.157637 -200.5827 0 716100 -200.58345 -200.58345 -8.181624 -3.5375602 -6.7819846 -14.225327 -200.58345 0 716200 -200.58358 -200.58358 -2.2732002 -1.2402094 -2.7229196 -2.8564715 -200.58358 0 716300 -200.58361 -200.58361 -0.93006559 -0.13211717 -0.26028798 -2.3977916 -200.58361 0 716400 -200.58362 -200.58362 0.13793033 -0.50226048 -0.24055013 1.1566016 -200.58362 0 716500 -200.58363 -200.58363 0.10666442 0.14592194 0.048293332 0.125778 -200.58363 0 716600 -200.58363 -200.58363 0.068437476 0.031109027 0.14669005 0.027513354 -200.58363 0 716700 -200.58363 -200.58363 -0.013599112 -0.0097998297 -0.019725249 -0.011272258 -200.58363 0 716800 -200.58363 -200.58363 -0.017619782 -0.011250538 -0.016376982 -0.025231827 -200.58363 0 716900 -200.58363 -200.58363 0.0018422103 0.0023023477 -0.021211461 0.024435745 -200.58363 0 717000 -200.58363 -200.58363 -0.00066913723 0.0024050894 0.0012957561 -0.0057082572 -200.58363 0 717100 -200.58363 -200.58363 0.000650931 0.00051836584 0.00092032969 0.00051409747 -200.58363 0 717103 -200.58363 -200.58363 0.00076438773 0.0016071856 0.00029212562 0.00039385199 -200.58363 0 Loop time of 44.6972 on 1 procs for 1022 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.582698019 -200.58363121 -200.58363121 Force two-norm initial, final = 0.333224 8.42322e-06 Force max component initial, final = 0.308499 6.50836e-06 Final line search alpha, max atom move = 1 6.50836e-06 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.596 | 38.596 | 38.596 | 0.0 | 86.35 Neigh | 3.4159 | 3.4159 | 3.4159 | 0.0 | 7.64 Comm | 0.94822 | 0.94822 | 0.94822 | 0.0 | 2.12 Output | 0.00059819 | 0.00059819 | 0.00059819 | 0.0 | 0.00 Modify | 0.022928 | 0.022928 | 0.022928 | 0.0 | 0.05 Other | | 1.713 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74894 ave 74894 max 74894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74894 Ave neighs/atom = 645.638 Neighbor list builds = 300 Dangerous builds = 207 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 717103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717103 -200.61248 -200.61248 -9.3807183 9.7941411 13.957913 -51.894209 -200.61248 0 717200 -200.61292 -200.61292 -0.43542878 -0.26469679 -0.85859456 -0.18299498 -200.61292 0 717300 -200.61292 -200.61292 -0.15146408 -0.058217393 -0.37918758 -0.016987257 -200.61292 0 717400 -200.61292 -200.61292 -0.34341349 -0.12806074 -0.54708946 -0.35509028 -200.61292 0 717500 -200.61293 -200.61293 0.068279036 -0.063278459 0.11166429 0.15645128 -200.61293 0 717600 -200.61293 -200.61293 0.016858989 0.022122655 -0.0092531362 0.037707447 -200.61293 0 717700 -200.61293 -200.61293 0.060795298 0.074201423 0.077457409 0.030727064 -200.61293 0 717800 -200.61293 -200.61293 -0.0052572459 -0.0017777082 0.01039464 -0.02438867 -200.61293 0 717900 -200.61293 -200.61293 4.239465e-05 4.85149e-05 3.696917e-05 4.169988e-05 -200.61293 0 718000 -200.61293 -200.61293 1.5800192e-06 -1.6234104e-06 1.2023429e-05 -5.6599613e-06 -200.61293 0 718100 -200.61293 -200.61293 -3.7176898e-07 1.427801e-07 -5.0300445e-07 -7.5508258e-07 -200.61293 0 718164 -200.61293 -200.61293 3.6601692e-10 3.3443145e-09 2.0962585e-08 -2.3208848e-08 -200.61293 0 Loop time of 43.1632 on 1 procs for 1061 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.612481634 -200.612925518 -200.612925518 Force two-norm initial, final = 0.225204 4.9594e-10 Force max component initial, final = 0.210185 1.15523e-10 Final line search alpha, max atom move = 0.5 5.77617e-11 Iterations, force evaluations = 1061 2121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.116 | 40.116 | 40.116 | 0.0 | 92.94 Neigh | 0.56341 | 0.56341 | 0.56341 | 0.0 | 1.31 Comm | 0.6409 | 0.6409 | 0.6409 | 0.0 | 1.48 Output | 0.00058794 | 0.00058794 | 0.00058794 | 0.0 | 0.00 Modify | 0.0026653 | 0.0026653 | 0.0026653 | 0.0 | 0.01 Other | | 1.839 | | | 4.26 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: 74862 ave 74862 max 74862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74862 Ave neighs/atom = 645.362 Neighbor list builds = 48 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 : 718164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718164 -200.62661 -200.62661 -4.6019899 -7.5114719 18.158595 -24.453093 -200.62661 0 718200 -200.6267 -200.6267 1.2561776 0.82610828 0.28885232 2.6535722 -200.6267 0 718300 -200.62671 -200.62671 0.22569193 -0.13872144 0.038162285 0.77763494 -200.62671 0 718400 -200.62671 -200.62671 -0.35749471 -0.29777067 -0.25478931 -0.51992416 -200.62671 0 718500 -200.62672 -200.62672 -0.22196216 0.019687553 -0.25911254 -0.42646149 -200.62672 0 718600 -200.62672 -200.62672 -0.16035542 -0.1588271 -0.22634285 -0.095896325 -200.62672 0 718700 -200.62672 -200.62672 -0.0090373682 -0.0014975714 -0.01167426 -0.013940273 -200.62672 0 718800 -200.62672 -200.62672 -0.0078157049 0.013197307 -0.022496654 -0.014147768 -200.62672 0 718900 -200.62672 -200.62672 0.00034342471 0.00013959281 0.00039108474 0.00049959658 -200.62672 0 719000 -200.62672 -200.62672 2.3654659e-05 7.6137182e-05 -2.9550185e-05 2.437698e-05 -200.62672 0 719100 -200.62672 -200.62672 5.7364459e-06 1.6878193e-05 1.5001935e-05 -1.467079e-05 -200.62672 0 719200 -200.62672 -200.62672 8.4702682e-07 -2.0592262e-06 4.582405e-06 1.7901745e-08 -200.62672 0 719300 -200.62672 -200.62672 -1.0165976e-09 4.4366009e-09 -5.7580143e-09 -1.7283795e-09 -200.62672 0 719325 -200.62672 -200.62672 -1.192133e-09 -2.3531943e-09 4.4714368e-10 -1.6703484e-09 -200.62672 0 Loop time of 49.7643 on 1 procs for 1161 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 = -200.626606373 -200.626716181 -200.626716181 Force two-norm initial, final = 0.128714 1.29019e-11 Force max component initial, final = 0.0990329 9.5302e-12 Final line search alpha, max atom move = 1 9.5302e-12 Iterations, force evaluations = 1161 2321 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.452 | 46.452 | 46.452 | 0.0 | 93.34 Neigh | 0.34139 | 0.34139 | 0.34139 | 0.0 | 0.69 Comm | 0.70492 | 0.70492 | 0.70492 | 0.0 | 1.42 Output | 0.00062966 | 0.00062966 | 0.00062966 | 0.0 | 0.00 Modify | 0.04364 | 0.04364 | 0.04364 | 0.0 | 0.09 Other | | 2.222 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74858 ave 74858 max 74858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74858 Ave neighs/atom = 645.328 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 719325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719325 -200.62456 -200.62456 0.57280385 -24.375499 21.904922 4.1889879 -200.62456 0 719400 -200.62459 -200.62459 0.037391436 0.0052005364 -0.39514515 0.50211892 -200.62459 0 719500 -200.62459 -200.62459 0.03708946 -0.072257084 0.089185618 0.094339846 -200.62459 0 719600 -200.62459 -200.62459 -0.00080180164 -0.0014689442 -0.00020552087 -0.00073093988 -200.62459 0 719700 -200.62459 -200.62459 2.9978572e-05 0.00041459123 -0.00033711735 1.2461837e-05 -200.62459 0 719725 -200.62459 -200.62459 -4.9265802e-05 -4.3897189e-05 -5.5297898e-05 -4.8602321e-05 -200.62459 0 Loop time of 17.195 on 1 procs for 400 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 = -200.624563466 -200.624589945 -200.624589945 Force two-norm initial, final = 0.13399 3.65301e-07 Force max component initial, final = 0.0987145 2.23912e-07 Final line search alpha, max atom move = 1 2.23912e-07 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.055 | 16.055 | 16.055 | 0.0 | 93.37 Neigh | 0.076825 | 0.076825 | 0.076825 | 0.0 | 0.45 Comm | 0.314 | 0.314 | 0.314 | 0.0 | 1.83 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.00 Modify | 0.0010042 | 0.0010042 | 0.0010042 | 0.0 | 0.01 Other | | 0.7479 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74862 ave 74862 max 74862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74862 Ave neighs/atom = 645.362 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 : 719725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719725 -200.6077 -200.6077 5.5759733 -39.626733 25.501832 30.85282 -200.6077 0 719800 -200.60788 -200.60788 0.50103362 1.3825452 -0.79058114 0.9111368 -200.60788 0 719900 -200.60788 -200.60788 -0.51228699 0.23931956 -0.37879729 -1.3973832 -200.60788 0 720000 -200.60788 -200.60788 -0.35908863 -0.41004332 -0.27335164 -0.39387092 -200.60788 0 720100 -200.60789 -200.60789 -0.061383866 -0.056867026 0.13144836 -0.25873294 -200.60789 0 720200 -200.60789 -200.60789 0.14467401 0.2748357 0.079878575 0.079307738 -200.60789 0 720300 -200.60789 -200.60789 -0.023499903 -0.0051117266 -0.050923212 -0.01446477 -200.60789 0 720400 -200.60789 -200.60789 0.00051877997 0.001429697 -0.00015108359 0.00027772653 -200.60789 0 720500 -200.60789 -200.60789 -0.00014139757 -0.00072765665 -8.3717215e-05 0.00038718115 -200.60789 0 720541 -200.60789 -200.60789 -5.3556687e-09 -3.0377183e-08 1.9318423e-08 -5.0082468e-09 -200.60789 0 Loop time of 35.2383 on 1 procs for 816 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.607699439 -200.607885311 -200.607885311 Force two-norm initial, final = 0.229497 1.85687e-09 Force max component initial, final = 0.160479 5.25531e-10 Final line search alpha, max atom move = 0.5 2.62766e-10 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.715 | 32.715 | 32.715 | 0.0 | 92.84 Neigh | 0.50941 | 0.50941 | 0.50941 | 0.0 | 1.45 Comm | 0.45393 | 0.45393 | 0.45393 | 0.0 | 1.29 Output | 0.00045776 | 0.00045776 | 0.00045776 | 0.0 | 0.00 Modify | 0.022391 | 0.022391 | 0.022391 | 0.0 | 0.06 Other | | 1.537 | | | 4.36 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: 74838 ave 74838 max 74838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74838 Ave neighs/atom = 645.155 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 : 720541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720541 -200.57891 -200.57891 9.5103297 -51.240611 27.381182 52.390418 -200.57891 0 720600 -200.57936 -200.57936 2.6928665 -0.84354486 8.4259054 0.49623904 -200.57936 0 720700 -200.57938 -200.57938 -0.43948845 0.045609265 -0.48777108 -0.87630353 -200.57938 0 720800 -200.57938 -200.57938 -0.10048162 0.25211689 -0.088511781 -0.46504996 -200.57938 0 720900 -200.57938 -200.57938 -0.0094303938 0.0089451851 -0.039723772 0.0024874057 -200.57938 0 721000 -200.57938 -200.57938 -0.019942308 -0.017614093 0.0098958272 -0.052108659 -200.57938 0 721100 -200.57938 -200.57938 -6.4138481e-05 0.00072232384 -0.0013700277 0.00045528845 -200.57938 0 721200 -200.57938 -200.57938 1.599874e-05 1.8272499e-05 4.0925501e-05 -1.1201782e-05 -200.57938 0 721272 -200.57938 -200.57938 -5.1881148e-08 -8.475407e-08 -3.4661732e-08 -3.6227642e-08 -200.57938 0 Loop time of 31.9 on 1 procs for 731 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.578906524 -200.579380121 -200.579380121 Force two-norm initial, final = 0.319643 5.19234e-09 Force max component initial, final = 0.212179 9.99151e-10 Final line search alpha, max atom move = 0.5 4.99576e-10 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.447 | 29.447 | 29.447 | 0.0 | 92.31 Neigh | 0.76813 | 0.76813 | 0.76813 | 0.0 | 2.41 Comm | 0.62184 | 0.62184 | 0.62184 | 0.0 | 1.95 Output | 0.02075 | 0.02075 | 0.02075 | 0.0 | 0.07 Modify | 0.0018566 | 0.0018566 | 0.0018566 | 0.0 | 0.01 Other | | 1.041 | | | 3.26 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: 74746 ave 74746 max 74746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74746 Ave neighs/atom = 644.362 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 : 721272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721272 -200.54198 -200.54198 12.376601 -58.877048 27.814673 68.192178 -200.54198 0 721300 -200.54266 -200.54266 -0.65709257 -2.2745689 0.27565244 0.027638718 -200.54266 0 721400 -200.54273 -200.54273 -0.91708077 -1.2525841 -0.80951135 -0.68914686 -200.54273 0 721500 -200.54273 -200.54273 -0.065734625 0.094000902 -0.16329451 -0.12791027 -200.54273 0 721600 -200.54273 -200.54273 0.10477312 0.16824415 0.12104595 0.025029251 -200.54273 0 721700 -200.54273 -200.54273 -0.0047771633 -0.0089947262 -0.07718448 0.071847717 -200.54273 0 721800 -200.54273 -200.54273 -0.0047264356 -0.017343676 0.015237148 -0.012072778 -200.54273 0 721900 -200.54273 -200.54273 -0.0034795467 0.0045094622 -0.020671832 0.00572373 -200.54273 0 722000 -200.54273 -200.54273 0.0092541387 0.0058270518 0.011186888 0.010748477 -200.54273 0 722100 -200.54273 -200.54273 0.0036617196 0.0047752447 0.0052297021 0.00098021192 -200.54273 0 722200 -200.54273 -200.54273 0.00010034209 9.9705308e-05 0.00012338597 7.7934985e-05 -200.54273 0 722300 -200.54273 -200.54273 6.8874696e-05 0.00021167529 -0.00032040456 0.00031535335 -200.54273 0 722400 -200.54273 -200.54273 3.1705244e-06 1.5151827e-05 -9.9910204e-06 4.3507668e-06 -200.54273 0 722500 -200.54273 -200.54273 5.9449269e-08 2.1663398e-08 1.1006657e-07 4.6617844e-08 -200.54273 0 722600 -200.54273 -200.54273 5.04654e-08 8.3097606e-08 3.2333902e-08 3.5964691e-08 -200.54273 0 722610 -200.54273 -200.54273 -1.5216821e-08 -9.0770035e-08 4.7319346e-08 -2.1997745e-09 -200.54273 0 Loop time of 57.1583 on 1 procs for 1338 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 = -200.541976154 -200.542729754 -200.542729754 Force two-norm initial, final = 0.385745 4.15623e-10 Force max component initial, final = 0.276199 3.67816e-10 Final line search alpha, max atom move = 1 3.67816e-10 Iterations, force evaluations = 1338 2675 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.637 | 53.637 | 53.637 | 0.0 | 93.84 Neigh | 0.48012 | 0.48012 | 0.48012 | 0.0 | 0.84 Comm | 0.81397 | 0.81397 | 0.81397 | 0.0 | 1.42 Output | 0.00077653 | 0.00077653 | 0.00077653 | 0.0 | 0.00 Modify | 0.020593 | 0.020593 | 0.020593 | 0.0 | 0.04 Other | | 2.206 | | | 3.86 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: 74734 ave 74734 max 74734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74734 Ave neighs/atom = 644.259 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 722610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722610 -200.50097 -200.50097 13.829467 -61.666685 26.926594 76.228493 -200.50097 0 722700 -200.50186 -200.50186 3.0804791 5.837967 1.3210049 2.0824653 -200.50186 0 722800 -200.50188 -200.50188 0.69931483 0.559013 -0.28478838 1.8237199 -200.50188 0 722900 -200.50188 -200.50188 -0.60013794 -0.48126971 -0.93478913 -0.38435499 -200.50188 0 723000 -200.50188 -200.50188 0.05616245 -0.2805445 -0.50052655 0.9495584 -200.50188 0 723100 -200.50188 -200.50188 0.20036034 0.26184258 0.55178732 -0.21254889 -200.50188 0 723200 -200.50188 -200.50188 -0.39139238 -0.36035748 -0.45866505 -0.35515462 -200.50188 0 723300 -200.50188 -200.50188 0.087658528 -0.1166217 -0.0078997308 0.38749702 -200.50188 0 723400 -200.50188 -200.50188 -0.0029960199 0.0025376163 -0.0027149842 -0.0088106917 -200.50188 0 723500 -200.50188 -200.50188 -0.00033713202 0.0023097618 -0.0019319593 -0.0013891985 -200.50188 0 723600 -200.50188 -200.50188 -0.0001009857 0.0001897083 -0.00063613998 0.00014347457 -200.50188 0 723700 -200.50188 -200.50188 -4.3065786e-06 -7.3284503e-06 -7.4081956e-06 1.81691e-06 -200.50188 0 723770 -200.50188 -200.50188 1.23434e-08 -2.8699444e-10 1.614055e-08 2.1176644e-08 -200.50188 0 Loop time of 51.5737 on 1 procs for 1160 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 = -200.500966795 -200.501883688 -200.501883688 Force two-norm initial, final = 0.416321 1.41476e-10 Force max component initial, final = 0.308783 8.57679e-11 Final line search alpha, max atom move = 1 8.57679e-11 Iterations, force evaluations = 1160 2320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.936 | 46.936 | 46.936 | 0.0 | 91.01 Neigh | 1.9537 | 1.9537 | 1.9537 | 0.0 | 3.79 Comm | 0.78834 | 0.78834 | 0.78834 | 0.0 | 1.53 Output | 0.00057626 | 0.00057626 | 0.00057626 | 0.0 | 0.00 Modify | 0.023288 | 0.023288 | 0.023288 | 0.0 | 0.05 Other | | 1.871 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74690 ave 74690 max 74690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74690 Ave neighs/atom = 643.879 Neighbor list builds = 158 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 723770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723770 -200.45962 -200.45962 13.788005 -60.631611 24.695487 77.30014 -200.45962 0 723800 -200.46043 -200.46043 7.3659431 12.283213 8.9291467 0.88546939 -200.46043 0 723900 -200.46053 -200.46053 -0.53435417 -0.11909792 -0.45756912 -1.0263955 -200.46053 0 724000 -200.46054 -200.46054 -0.36426028 -0.58560869 -0.87970888 0.37253672 -200.46054 0 724100 -200.46054 -200.46054 -0.19297995 -0.27490619 -0.31435546 0.010321796 -200.46054 0 724200 -200.46054 -200.46054 -0.080883416 -0.011694632 -0.1225473 -0.10840832 -200.46054 0 724300 -200.46054 -200.46054 0.0067240579 -0.062463354 0.018308617 0.06432691 -200.46054 0 724400 -200.46054 -200.46054 -0.016915587 0.014216293 -0.022444171 -0.042518884 -200.46054 0 724500 -200.46054 -200.46054 0.0092364067 0.017984126 -0.01292093 0.022646024 -200.46054 0 724600 -200.46054 -200.46054 0.0016230193 0.0034471307 0.0020223554 -0.00060042821 -200.46054 0 724700 -200.46054 -200.46054 -5.7861254e-05 -0.00039814151 -0.003394615 0.0036191728 -200.46054 0 724800 -200.46054 -200.46054 -0.00073978251 -2.9582536e-05 0.00052381449 -0.0027135795 -200.46054 0 724834 -200.46054 -200.46054 -1.0054105e-05 -1.0490124e-05 -9.5615905e-06 -1.01106e-05 -200.46054 0 Loop time of 46.5459 on 1 procs for 1064 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.459620211 -200.460543466 -200.460543466 Force two-norm initial, final = 0.414965 6.05735e-07 Force max component initial, final = 0.313163 1.30492e-07 Final line search alpha, max atom move = 0.5 6.52458e-08 Iterations, force evaluations = 1064 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.739 | 42.739 | 42.739 | 0.0 | 91.82 Neigh | 1.0556 | 1.0556 | 1.0556 | 0.0 | 2.27 Comm | 1.0192 | 1.0192 | 1.0192 | 0.0 | 2.19 Output | 0.020895 | 0.020895 | 0.020895 | 0.0 | 0.04 Modify | 0.023231 | 0.023231 | 0.023231 | 0.0 | 0.05 Other | | 1.688 | | | 3.63 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: 74686 ave 74686 max 74686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74686 Ave neighs/atom = 643.845 Neighbor list builds = 96 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 724834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724834 -200.42114 -200.42114 13.482616 -54.839624 21.946431 73.34104 -200.42114 0 724900 -200.4219 -200.4219 0.79219397 -0.4449259 4.5094409 -1.6879331 -200.4219 0 725000 -200.42194 -200.42194 0.0082838045 -0.17576506 0.38288149 -0.18226502 -200.42194 0 725100 -200.42194 -200.42194 -0.068154151 -0.016180852 -0.056255449 -0.13202615 -200.42194 0 725200 -200.42194 -200.42194 -0.077522218 -0.11835518 -0.1427799 0.028568424 -200.42194 0 725300 -200.42194 -200.42194 -0.015197003 0.077832515 -0.052087929 -0.071335596 -200.42194 0 725400 -200.42194 -200.42194 0.0094616525 0.012950597 0.00080115418 0.014633206 -200.42194 0 725500 -200.42194 -200.42194 0.00052224552 4.2563112e-05 0.00065421522 0.00086995823 -200.42194 0 725600 -200.42194 -200.42194 2.8139659e-08 1.1808356e-05 1.4604673e-05 -2.632861e-05 -200.42194 0 725615 -200.42194 -200.42194 1.5128494e-09 1.6739047e-06 -1.7503395e-06 8.0973352e-08 -200.42194 0 Loop time of 34.2293 on 1 procs for 781 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.421137354 -200.421937647 -200.421937647 Force two-norm initial, final = 0.385865 1.93558e-08 Force max component initial, final = 0.297163 7.09179e-09 Final line search alpha, max atom move = 0.5 3.5459e-09 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.376 | 31.376 | 31.376 | 0.0 | 91.67 Neigh | 0.86932 | 0.86932 | 0.86932 | 0.0 | 2.54 Comm | 0.59243 | 0.59243 | 0.59243 | 0.0 | 1.73 Output | 0.0004549 | 0.0004549 | 0.0004549 | 0.0 | 0.00 Modify | 0.018158 | 0.018158 | 0.018158 | 0.0 | 0.05 Other | | 1.373 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74522 ave 74522 max 74522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74522 Ave neighs/atom = 642.431 Neighbor list builds = 72 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 725615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725615 -200.38807 -200.38807 11.099365 -47.079343 17.564725 62.812713 -200.38807 0 725700 -200.38863 -200.38863 -2.9206999 -3.352847 -3.1559147 -2.2533381 -200.38863 0 725800 -200.38865 -200.38865 0.46629774 1.2502188 0.58780112 -0.43912672 -200.38865 0 725900 -200.38865 -200.38865 -0.22492007 0.24577565 -0.2016541 -0.71888175 -200.38865 0 726000 -200.38866 -200.38866 -0.272915 0.3926353 -0.63146455 -0.57991576 -200.38866 0 726100 -200.38866 -200.38866 0.014088793 0.0035857176 0.11027935 -0.071598686 -200.38866 0 726200 -200.38866 -200.38866 -0.066279826 -0.040666957 -0.11554684 -0.042625683 -200.38866 0 726300 -200.38866 -200.38866 -0.03888586 -0.02107064 0.019833044 -0.11541998 -200.38866 0 726400 -200.38866 -200.38866 -0.0006445125 0.0048425508 -0.0011152396 -0.0056608487 -200.38866 0 726500 -200.38866 -200.38866 -0.00048489374 -0.00088766299 -0.00046669866 -0.00010031956 -200.38866 0 726600 -200.38866 -200.38866 0.00069562816 0.00046042716 0.0003400946 0.0012863627 -200.38866 0 726700 -200.38866 -200.38866 4.2492768e-05 0.00028373461 -0.00018364036 2.7384057e-05 -200.38866 0 726800 -200.38866 -200.38866 2.1157178e-09 5.7497063e-08 -5.8685454e-08 7.5355443e-09 -200.38866 0 726900 -200.38866 -200.38866 6.8718757e-11 -1.7340489e-09 3.0265367e-09 -1.0863315e-09 -200.38866 0 727000 -200.38866 -200.38866 6.746212e-10 9.3641596e-11 8.3793283e-10 1.0922892e-09 -200.38866 0 727100 -200.38866 -200.38866 8.1159327e-12 5.9938273e-11 5.9615646e-11 -9.5206121e-11 -200.38866 0 727200 -200.38866 -200.38866 6.7429657e-10 -6.2957426e-11 2.3900985e-10 1.8468373e-09 -200.38866 0 727244 -200.38866 -200.38866 -3.2319425e-11 1.5034909e-11 1.1066274e-10 -2.2265592e-10 -200.38866 0 Loop time of 71.9412 on 1 procs for 1629 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 = -200.388068343 -200.38865658 -200.38865658 Force two-norm initial, final = 0.329698 1.28544e-12 Force max component initial, final = 0.254535 9.02157e-13 Final line search alpha, max atom move = 1 9.02157e-13 Iterations, force evaluations = 1629 3258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.671 | 65.671 | 65.671 | 0.0 | 91.28 Neigh | 2.0782 | 2.0782 | 2.0782 | 0.0 | 2.89 Comm | 1.1962 | 1.1962 | 1.1962 | 0.0 | 1.66 Output | 0.00087643 | 0.00087643 | 0.00087643 | 0.0 | 0.00 Modify | 0.024405 | 0.024405 | 0.024405 | 0.0 | 0.03 Other | | 2.97 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74498 ave 74498 max 74498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74498 Ave neighs/atom = 642.224 Neighbor list builds = 182 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 : 727244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727244 -200.36232 -200.36232 9.0798192 -36.090231 13.40574 49.923949 -200.36232 0 727300 -200.36267 -200.36267 -1.1084957 -5.8090404 0.38486221 2.098691 -200.36267 0 727400 -200.36268 -200.36268 -0.14402349 0.036583841 -0.01546981 -0.45318449 -200.36268 0 727500 -200.36268 -200.36268 0.16928879 0.062007115 0.25293741 0.19292183 -200.36268 0 727600 -200.36268 -200.36268 0.010951517 0.0089904169 0.013452829 0.010411304 -200.36268 0 727700 -200.36268 -200.36268 0.0073562275 0.0095139769 0.010486436 0.0020682699 -200.36268 0 727800 -200.36268 -200.36268 0.005201914 0.0085734232 -0.00057763852 0.0076099574 -200.36268 0 727812 -200.36268 -200.36268 0.0030044735 0.0046563388 -0.0040003694 0.0083574509 -200.36268 0 Loop time of 23.6002 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 = -200.362323403 -200.362682455 -200.362682455 Force two-norm initial, final = 0.258414 4.2464e-05 Force max component initial, final = 0.202326 3.38672e-05 Final line search alpha, max atom move = 1 3.38672e-05 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.835 | 21.835 | 21.835 | 0.0 | 92.52 Neigh | 0.46985 | 0.46985 | 0.46985 | 0.0 | 1.99 Comm | 0.4014 | 0.4014 | 0.4014 | 0.0 | 1.70 Output | 0.00031567 | 0.00031567 | 0.00031567 | 0.0 | 0.00 Modify | 0.0013804 | 0.0013804 | 0.0013804 | 0.0 | 0.01 Other | | 0.8921 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74518 ave 74518 max 74518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74518 Ave neighs/atom = 642.397 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 : 727812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727812 -200.34523 -200.34523 5.8040195 -23.758725 8.5829572 32.587827 -200.34523 0 727900 -200.34539 -200.34539 0.60608881 1.8180217 -0.61371938 0.61396415 -200.34539 0 728000 -200.34539 -200.34539 0.0072144808 0.045595645 -0.023636993 -0.00031520985 -200.34539 0 728100 -200.34539 -200.34539 -0.026522475 -0.050850078 -0.014033374 -0.014683973 -200.34539 0 728200 -200.34539 -200.34539 0.00024368305 -0.0028586043 0.0019737983 0.0016158551 -200.34539 0 728300 -200.34539 -200.34539 -0.00010083469 -0.00011941655 -5.916804e-05 -0.00012391948 -200.34539 0 728400 -200.34539 -200.34539 6.8908854e-08 1.533486e-06 -2.4520784e-06 1.125319e-06 -200.34539 0 728451 -200.34539 -200.34539 -3.1667198e-08 -1.8010158e-07 -6.060159e-08 1.4570158e-07 -200.34539 0 Loop time of 26.1047 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 = -200.345233785 -200.345392843 -200.345392843 Force two-norm initial, final = 0.169102 9.81354e-10 Force max component initial, final = 0.13208 7.30086e-10 Final line search alpha, max atom move = 1 7.30086e-10 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.117 | 24.117 | 24.117 | 0.0 | 92.39 Neigh | 0.44188 | 0.44188 | 0.44188 | 0.0 | 1.69 Comm | 0.31774 | 0.31774 | 0.31774 | 0.0 | 1.22 Output | 0.00032711 | 0.00032711 | 0.00032711 | 0.0 | 0.00 Modify | 0.0014615 | 0.0014615 | 0.0014615 | 0.0 | 0.01 Other | | 1.226 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74542 ave 74542 max 74542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74542 Ave neighs/atom = 642.603 Neighbor list builds = 34 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 728451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728451 -200.33761 -200.33761 2.3762248 -10.906875 3.6069463 14.428603 -200.33761 0 728500 -200.33764 -200.33764 0.19585876 -0.21271241 0.37158644 0.42870225 -200.33764 0 728600 -200.33765 -200.33765 -0.10373395 -0.19102595 -0.36587367 0.24569779 -200.33765 0 728700 -200.33765 -200.33765 0.15063345 0.09043599 0.29196477 0.069499601 -200.33765 0 728800 -200.33765 -200.33765 -0.19532552 -0.19612397 -0.32474943 -0.065103171 -200.33765 0 728900 -200.33765 -200.33765 -0.024992358 -0.065467327 -0.052071258 0.042561511 -200.33765 0 729000 -200.33765 -200.33765 -0.038103037 -0.054937172 0.0073426767 -0.066714617 -200.33765 0 729100 -200.33765 -200.33765 -0.0053747263 -0.022668308 0.0031355392 0.0034085896 -200.33765 0 729200 -200.33765 -200.33765 -0.0011421463 -0.0012548424 -0.0034637827 0.0012921862 -200.33765 0 729300 -200.33765 -200.33765 -4.9136085e-05 -0.00033132449 -0.00023182971 0.00041574594 -200.33765 0 729400 -200.33765 -200.33765 -1.2406989e-05 -1.6587382e-05 -4.8272534e-06 -1.5806332e-05 -200.33765 0 729500 -200.33765 -200.33765 -9.6698526e-09 -4.1460493e-08 -8.6486473e-08 9.8937408e-08 -200.33765 0 729600 -200.33765 -200.33765 5.1187372e-08 7.2807766e-08 2.5105992e-08 5.5648358e-08 -200.33765 0 729629 -200.33765 -200.33765 -4.6266005e-09 -9.619825e-09 -1.0541525e-09 -3.205824e-09 -200.33765 0 Loop time of 47.6585 on 1 procs for 1178 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.33761209 -200.337646777 -200.337646777 Force two-norm initial, final = 0.0757334 4.59146e-11 Force max component initial, final = 0.0584833 3.89949e-11 Final line search alpha, max atom move = 1 3.89949e-11 Iterations, force evaluations = 1178 2356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.519 | 44.519 | 44.519 | 0.0 | 93.41 Neigh | 0.14181 | 0.14181 | 0.14181 | 0.0 | 0.30 Comm | 0.80118 | 0.80118 | 0.80118 | 0.0 | 1.68 Output | 0.00067854 | 0.00067854 | 0.00067854 | 0.0 | 0.00 Modify | 0.063909 | 0.063909 | 0.063909 | 0.0 | 0.13 Other | | 2.132 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74570 ave 74570 max 74570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74570 Ave neighs/atom = 642.845 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 729629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729629 -200.33979 -200.33979 -0.77762454 2.8221474 -1.0754688 -4.0795522 -200.33979 0 729700 -200.33979 -200.33979 -0.068724995 -0.19911547 0.12472335 -0.13178286 -200.33979 0 729800 -200.33979 -200.33979 -0.081468943 -0.05545903 -0.074616912 -0.11433089 -200.33979 0 729900 -200.33979 -200.33979 -0.25121632 -0.17433725 -0.27705675 -0.30225497 -200.33979 0 730000 -200.33979 -200.33979 -0.011531151 0.0067237076 -0.0014148369 -0.039902323 -200.33979 0 730100 -200.33979 -200.33979 -0.0018912378 -0.0055792974 -0.0020833751 0.0019889591 -200.33979 0 730153 -200.33979 -200.33979 -0.00576371 -0.0079101154 -0.0066674887 -0.0027135259 -200.33979 0 Loop time of 21.2079 on 1 procs for 524 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.339785194 -200.339791437 -200.339791437 Force two-norm initial, final = 0.0212079 4.87134e-05 Force max component initial, final = 0.016536 3.20621e-05 Final line search alpha, max atom move = 1 3.20621e-05 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.757 | 19.757 | 19.757 | 0.0 | 93.16 Neigh | 0.064838 | 0.064838 | 0.064838 | 0.0 | 0.31 Comm | 0.37067 | 0.37067 | 0.37067 | 0.0 | 1.75 Output | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.00 Modify | 0.0012517 | 0.0012517 | 0.0012517 | 0.0 | 0.01 Other | | 1.014 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74570 ave 74570 max 74570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74570 Ave neighs/atom = 642.845 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 : 730153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730153 -200.35166 -200.35166 -4.2058232 16.058566 -6.0296476 -22.646388 -200.35166 0 730200 -200.35173 -200.35173 -1.1835677 -4.9716783 -0.086894075 1.5078692 -200.35173 0 730300 -200.35173 -200.35173 -0.3504005 -0.75236025 -0.357367 0.058525765 -200.35173 0 730400 -200.35173 -200.35173 -0.008396564 0.14185384 0.13147246 -0.298516 -200.35173 0 730500 -200.35173 -200.35173 -0.0072683867 -0.0026330685 -0.0022204385 -0.016951653 -200.35173 0 730600 -200.35173 -200.35173 0.00010810721 0.00016137432 0.00015347216 9.4751604e-06 -200.35173 0 730700 -200.35173 -200.35173 1.4258106e-05 9.1425528e-06 2.9055099e-05 4.5766655e-06 -200.35173 0 730778 -200.35173 -200.35173 -1.5149549e-10 -1.6701414e-09 5.8577304e-09 -4.6420754e-09 -200.35173 0 Loop time of 25.7213 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 = -200.351656109 -200.351733231 -200.351733231 Force two-norm initial, final = 0.116518 8.71165e-11 Force max component initial, final = 0.0917939 2.37434e-11 Final line search alpha, max atom move = 1 2.37434e-11 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.814 | 23.814 | 23.814 | 0.0 | 92.58 Neigh | 0.45358 | 0.45358 | 0.45358 | 0.0 | 1.76 Comm | 0.46356 | 0.46356 | 0.46356 | 0.0 | 1.80 Output | 0.00030279 | 0.00030279 | 0.00030279 | 0.0 | 0.00 Modify | 0.0014918 | 0.0014918 | 0.0014918 | 0.0 | 0.01 Other | | 0.9885 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74538 ave 74538 max 74538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74538 Ave neighs/atom = 642.569 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 730778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730778 -200.37266 -200.37266 -7.0574074 28.506983 -10.392525 -39.28668 -200.37266 0 730800 -200.37286 -200.37286 0.27934654 -0.81673004 2.1654264 -0.51065674 -200.37286 0 730900 -200.37289 -200.37289 0.91990802 0.84482135 0.55499506 1.3599077 -200.37289 0 731000 -200.37289 -200.37289 -0.075978011 0.36152242 0.29710425 -0.8865607 -200.37289 0 731100 -200.37289 -200.37289 0.47290814 0.64519424 0.66178576 0.11174442 -200.37289 0 731200 -200.3729 -200.3729 -0.01687986 0.29099734 -0.17678645 -0.16485047 -200.3729 0 731300 -200.3729 -200.3729 0.058099065 0.048267164 -0.02029069 0.14632072 -200.3729 0 731400 -200.3729 -200.3729 -0.023524208 -0.065774414 -0.016783415 0.011985205 -200.3729 0 731500 -200.3729 -200.3729 0.016413321 0.02762966 0.020220708 0.0013895951 -200.3729 0 731600 -200.3729 -200.3729 0.0019980046 -0.0016747767 -0.00057340477 0.0082421953 -200.3729 0 731623 -200.3729 -200.3729 0.00031476071 -2.2284449e-05 -0.00010848755 0.0010750541 -200.3729 0 Loop time of 34.7539 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 = -200.3726639 -200.372896027 -200.372896027 Force two-norm initial, final = 0.203546 4.97425e-06 Force max component initial, final = 0.159236 4.35769e-06 Final line search alpha, max atom move = 1 4.35769e-06 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.35 | 32.35 | 32.35 | 0.0 | 93.08 Neigh | 0.51775 | 0.51775 | 0.51775 | 0.0 | 1.49 Comm | 0.58704 | 0.58704 | 0.58704 | 0.0 | 1.69 Output | 0.00051665 | 0.00051665 | 0.00051665 | 0.0 | 0.00 Modify | 0.002084 | 0.002084 | 0.002084 | 0.0 | 0.01 Other | | 1.297 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9371 ave 9371 max 9371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74674 ave 74674 max 74674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74674 Ave neighs/atom = 643.741 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 : 731623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731623 -200.40178 -200.40178 -9.9133824 39.872709 -14.891635 -54.721222 -200.40178 0 731700 -200.40221 -200.40221 0.046805652 -0.12083703 0.99356381 -0.73230982 -200.40221 0 731800 -200.40222 -200.40222 -0.037679423 -0.015085682 0.0180796 -0.11603219 -200.40222 0 731900 -200.40222 -200.40222 -0.025307315 0.028547481 0.12562494 -0.23009437 -200.40222 0 732000 -200.40222 -200.40222 0.055887709 0.079787811 0.030196734 0.057678581 -200.40222 0 732100 -200.40222 -200.40222 -0.0047379333 -0.0043972439 -0.0063449354 -0.0034716207 -200.40222 0 732200 -200.40222 -200.40222 -0.0014863841 0.011426038 -0.0024581377 -0.013427052 -200.40222 0 732300 -200.40222 -200.40222 -0.00012270418 0.00014994496 0.0049590392 -0.0054770967 -200.40222 0 732400 -200.40222 -200.40222 0.000467189 0.00037362811 0.00057618019 0.00045175871 -200.40222 0 732500 -200.40222 -200.40222 -1.1314413e-06 -3.1258486e-07 -1.3072442e-06 -1.7744947e-06 -200.40222 0 732600 -200.40222 -200.40222 -5.8928289e-08 -9.8707603e-07 -7.1783223e-07 1.5281234e-06 -200.40222 0 732700 -200.40222 -200.40222 7.2662525e-09 3.8750596e-09 1.1286456e-08 6.6372414e-09 -200.40222 0 732800 -200.40222 -200.40222 9.5349997e-10 -4.9718673e-10 3.527985e-09 -1.7029833e-10 -200.40222 0 732900 -200.40222 -200.40222 -3.4310122e-10 -2.9844031e-10 3.9943789e-10 -1.1303012e-09 -200.40222 0 732912 -200.40222 -200.40222 -9.0014082e-10 -1.0254961e-09 -4.9998736e-10 -1.174939e-09 -200.40222 0 Loop time of 52.844 on 1 procs for 1289 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.401776264 -200.402222124 -200.402222124 Force two-norm initial, final = 0.284138 6.68259e-12 Force max component initial, final = 0.221779 4.76238e-12 Final line search alpha, max atom move = 1 4.76238e-12 Iterations, force evaluations = 1289 2578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.327 | 49.327 | 49.327 | 0.0 | 93.35 Neigh | 0.70647 | 0.70647 | 0.70647 | 0.0 | 1.34 Comm | 0.75329 | 0.75329 | 0.75329 | 0.0 | 1.43 Output | 0.00075626 | 0.00075626 | 0.00075626 | 0.0 | 0.00 Modify | 0.0031431 | 0.0031431 | 0.0031431 | 0.0 | 0.01 Other | | 2.053 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74522 ave 74522 max 74522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74522 Ave neighs/atom = 642.431 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 : 732912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732912 -200.43741 -200.43741 -11.831835 48.795908 -18.764328 -65.527085 -200.43741 0 733000 -200.43806 -200.43806 -0.15609916 0.83246857 -0.086381345 -1.2143847 -200.43806 0 733100 -200.43808 -200.43808 -0.05379245 -0.33451834 -0.30552801 0.478669 -200.43808 0 733200 -200.43808 -200.43808 -0.032497071 0.063477499 -0.42159588 0.26062716 -200.43808 0 733300 -200.43808 -200.43808 -0.028939142 -0.028717081 -0.0015610505 -0.056539294 -200.43808 0 733400 -200.43808 -200.43808 0.033304461 0.058883019 0.04803512 -0.0070047554 -200.43808 0 733500 -200.43808 -200.43808 0.032334818 0.042041341 0.046457633 0.0085054798 -200.43808 0 733600 -200.43808 -200.43808 0.010723195 0.015283841 0.016535412 0.00035033153 -200.43808 0 733700 -200.43808 -200.43808 0.015046812 0.0040531589 0.0040615335 0.037025744 -200.43808 0 733800 -200.43808 -200.43808 0.0035202986 0.0020153877 0.0059526104 0.0025928975 -200.43808 0 733900 -200.43808 -200.43808 -0.0028486327 -0.0047444878 -0.0036278173 -0.00017359288 -200.43808 0 734000 -200.43808 -200.43808 -0.00010588309 0.00027589999 -0.00075718019 0.00016363093 -200.43808 0 734100 -200.43808 -200.43808 0.0010561585 0.0024054591 0.0024540255 -0.0016910092 -200.43808 0 734200 -200.43808 -200.43808 -3.2147993e-05 -0.0014897369 -0.0002043428 0.0015976358 -200.43808 0 734300 -200.43808 -200.43808 0.00065390798 0.00035547876 0.00061351713 0.00099272805 -200.43808 0 734389 -200.43808 -200.43808 -1.0017182e-05 -2.5107423e-05 -2.1877987e-05 1.6933863e-05 -200.43808 0 Loop time of 60.3381 on 1 procs for 1477 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.437414582 -200.438078922 -200.438078922 Force two-norm initial, final = 0.343576 1.61697e-07 Force max component initial, final = 0.265548 1.0171e-07 Final line search alpha, max atom move = 1 1.0171e-07 Iterations, force evaluations = 1477 2953 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.846 | 55.846 | 55.846 | 0.0 | 92.56 Neigh | 0.84172 | 0.84172 | 0.84172 | 0.0 | 1.40 Comm | 1.1758 | 1.1758 | 1.1758 | 0.0 | 1.95 Output | 0.00077724 | 0.00077724 | 0.00077724 | 0.0 | 0.00 Modify | 0.0036838 | 0.0036838 | 0.0036838 | 0.0 | 0.01 Other | | 2.47 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74574 ave 74574 max 74574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74574 Ave neighs/atom = 642.879 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 : 734389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734389 -200.47739 -200.47739 -13.195894 55.768253 -22.290959 -73.064975 -200.47739 0 734400 -200.47804 -200.47804 4.3518448 5.913462 16.802412 -9.6603393 -200.47804 0 734500 -200.47823 -200.47823 0.57294025 0.31939191 0.78005907 0.61936976 -200.47823 0 734600 -200.47823 -200.47823 0.0094789055 0.41484707 0.14643473 -0.53284508 -200.47823 0 734700 -200.47823 -200.47823 -0.17111302 -0.16674498 -0.21085735 -0.13573674 -200.47823 0 734800 -200.47823 -200.47823 -0.11140725 -0.14932086 -0.14370182 -0.041199082 -200.47823 0 734900 -200.47823 -200.47823 0.010051655 -0.0020948803 -0.0050263475 0.037276194 -200.47823 0 735000 -200.47823 -200.47823 -0.0015631627 -0.0021383602 -0.0031047843 0.00055365632 -200.47823 0 735100 -200.47823 -200.47823 -4.5111637e-05 -1.5208951e-05 -0.00012362909 3.5031248e-06 -200.47823 0 735200 -200.47823 -200.47823 -2.2785804e-05 -3.1157948e-05 -4.2793033e-05 5.5935695e-06 -200.47823 0 735300 -200.47823 -200.47823 -4.3270318e-06 -8.3788443e-06 -6.0640804e-06 1.4618294e-06 -200.47823 0 735400 -200.47823 -200.47823 -4.3533384e-07 -1.2591556e-06 -7.4204107e-08 2.735822e-08 -200.47823 0 735500 -200.47823 -200.47823 7.9113667e-08 4.0808273e-08 1.5890504e-07 3.7627686e-08 -200.47823 0 735525 -200.47823 -200.47823 -2.4478895e-09 -5.2877378e-09 2.3374365e-08 -2.5430296e-08 -200.47823 0 Loop time of 46.7708 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 = -200.477392445 -200.478232148 -200.478232148 Force two-norm initial, final = 0.387507 1.42783e-10 Force max component initial, final = 0.296064 1.03061e-10 Final line search alpha, max atom move = 1 1.03061e-10 Iterations, force evaluations = 1136 2271 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.786 | 42.786 | 42.786 | 0.0 | 91.48 Neigh | 1.1245 | 1.1245 | 1.1245 | 0.0 | 2.40 Comm | 0.92865 | 0.92865 | 0.92865 | 0.0 | 1.99 Output | 0.00068665 | 0.00068665 | 0.00068665 | 0.0 | 0.00 Modify | 0.0027852 | 0.0027852 | 0.0027852 | 0.0 | 0.01 Other | | 1.928 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74726 ave 74726 max 74726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74726 Ave neighs/atom = 644.19 Neighbor list builds = 92 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 735525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735525 -200.51889 -200.51889 -13.394625 59.338855 -24.710108 -74.812623 -200.51889 0 735600 -200.51976 -200.51976 -0.1642996 1.7583631 0.91769417 -3.1689561 -200.51976 0 735700 -200.51978 -200.51978 0.12111523 -0.78300334 0.079885836 1.0664632 -200.51978 0 735800 -200.51979 -200.51979 -0.88800527 -0.64354403 -1.0817321 -0.93873966 -200.51979 0 735900 -200.5198 -200.5198 -0.14918498 -0.1755116 0.10683613 -0.37887945 -200.5198 0 736000 -200.5198 -200.5198 0.048100422 0.10219209 -0.1971122 0.23922137 -200.5198 0 736100 -200.5198 -200.5198 -0.0096627573 -0.059016079 -0.014729165 0.044756972 -200.5198 0 736200 -200.5198 -200.5198 -0.028514046 -0.015571869 -0.03226554 -0.037704729 -200.5198 0 736300 -200.5198 -200.5198 -0.00065078764 0.0073223803 -0.026660038 0.017385295 -200.5198 0 736400 -200.5198 -200.5198 0.009842402 0.00027851903 0.0012624936 0.027986193 -200.5198 0 736500 -200.5198 -200.5198 0.0017561999 0.0037154595 0.0022429697 -0.0006898295 -200.5198 0 736600 -200.5198 -200.5198 -8.4312734e-06 1.3899801e-06 -1.2037462e-05 -1.4646339e-05 -200.5198 0 736700 -200.5198 -200.5198 -1.7922644e-06 -3.3727548e-06 4.602256e-07 -2.464264e-06 -200.5198 0 736769 -200.5198 -200.5198 3.8079925e-10 1.0874653e-08 -1.4148653e-08 4.416398e-09 -200.5198 0 Loop time of 52.8605 on 1 procs for 1244 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.518890487 -200.519797118 -200.519797118 Force two-norm initial, final = 0.403976 1.13076e-10 Force max component initial, final = 0.303108 5.73273e-11 Final line search alpha, max atom move = 1 5.73273e-11 Iterations, force evaluations = 1244 2488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.364 | 47.364 | 47.364 | 0.0 | 89.60 Neigh | 2.7287 | 2.7287 | 2.7287 | 0.0 | 5.16 Comm | 0.95283 | 0.95283 | 0.95283 | 0.0 | 1.80 Output | 0.00066233 | 0.00066233 | 0.00066233 | 0.0 | 0.00 Modify | 0.0031168 | 0.0031168 | 0.0031168 | 0.0 | 0.01 Other | | 1.812 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74746 ave 74746 max 74746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74746 Ave neighs/atom = 644.362 Neighbor list builds = 232 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 736769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736769 -200.55848 -200.55848 -12.68203 58.9587 -26.382922 -70.621868 -200.55848 0 736800 -200.55924 -200.55924 -0.077766574 -0.17810121 -0.80368605 0.74848754 -200.55924 0 736900 -200.5593 -200.5593 -1.5501857 -0.015525201 -1.6110638 -3.0239682 -200.5593 0 737000 -200.55931 -200.55931 0.25615188 0.3428995 0.55357491 -0.12801878 -200.55931 0 737100 -200.55931 -200.55931 0.14993972 -0.0087905332 0.11065656 0.34795314 -200.55931 0 737200 -200.55931 -200.55931 -0.069709022 -0.093087388 -0.025758483 -0.090281195 -200.55931 0 737300 -200.55931 -200.55931 0.007362457 0.0055773078 0.018978886 -0.0024688224 -200.55931 0 737400 -200.55931 -200.55931 -0.0037477794 -0.0060527075 -0.012705598 0.0075149673 -200.55931 0 737475 -200.55931 -200.55931 -3.0632599e-06 -3.6196239e-06 1.470896e-06 -7.0410518e-06 -200.55931 0 Loop time of 30.7241 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.558475247 -200.559309041 -200.559309041 Force two-norm initial, final = 0.391766 2.04653e-06 Force max component initial, final = 0.286092 3.6242e-07 Final line search alpha, max atom move = 0.5 1.8121e-07 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.869 | 26.869 | 26.869 | 0.0 | 87.45 Neigh | 2.1863 | 2.1863 | 2.1863 | 0.0 | 7.12 Comm | 0.56718 | 0.56718 | 0.56718 | 0.0 | 1.85 Output | 0.00039887 | 0.00039887 | 0.00039887 | 0.0 | 0.00 Modify | 0.0017872 | 0.0017872 | 0.0017872 | 0.0 | 0.01 Other | | 1.1 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74758 ave 74758 max 74758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74758 Ave neighs/atom = 644.466 Neighbor list builds = 194 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 737475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737475 -200.59229 -200.59229 -10.868737 54.41583 -26.874177 -60.147863 -200.59229 0 737500 -200.59284 -200.59284 -1.104428 -0.43378884 -0.68846473 -2.1910305 -200.59284 0 737600 -200.59291 -200.59291 -0.86946319 -1.7975508 -1.98027 1.1694312 -200.59291 0 737700 -200.59291 -200.59291 -0.17366573 -0.34159717 -0.018239094 -0.16116092 -200.59291 0 737800 -200.59291 -200.59291 0.21815823 0.17066031 0.16808179 0.3157326 -200.59291 0 737900 -200.59291 -200.59291 0.0068337218 -0.0089243259 -0.083884085 0.11330958 -200.59291 0 738000 -200.59292 -200.59292 -0.0053150501 -0.010345654 0.016865511 -0.022465007 -200.59292 0 738100 -200.59292 -200.59292 -0.013745355 -0.018876387 -0.013212544 -0.0091471355 -200.59292 0 738200 -200.59292 -200.59292 -0.066402268 -0.057121457 -0.073879698 -0.068205648 -200.59292 0 738300 -200.59292 -200.59292 -0.00049013272 -0.0015957001 0.001643812 -0.0015185101 -200.59292 0 738400 -200.59292 -200.59292 0.00061841594 0.00067160712 0.00059371513 0.00058992556 -200.59292 0 738500 -200.59292 -200.59292 -5.3511784e-06 -2.548135e-05 -2.6711096e-05 3.613891e-05 -200.59292 0 738600 -200.59292 -200.59292 -1.3683232e-07 -1.6584041e-07 -1.7819784e-07 -6.6458702e-08 -200.59292 0 738622 -200.59292 -200.59292 2.9664852e-09 1.1653536e-09 -3.3207826e-09 1.1054884e-08 -200.59292 0 Loop time of 47.1004 on 1 procs for 1147 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.592291451 -200.592915065 -200.592915065 Force two-norm initial, final = 0.349423 5.24873e-11 Force max component initial, final = 0.243633 4.47848e-11 Final line search alpha, max atom move = 1 4.47848e-11 Iterations, force evaluations = 1147 2294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.7 | 43.7 | 43.7 | 0.0 | 92.78 Neigh | 1.0448 | 1.0448 | 1.0448 | 0.0 | 2.22 Comm | 0.66066 | 0.66066 | 0.66066 | 0.0 | 1.40 Output | 0.00068498 | 0.00068498 | 0.00068498 | 0.0 | 0.00 Modify | 0.0028033 | 0.0028033 | 0.0028033 | 0.0 | 0.01 Other | | 1.691 | | | 3.59 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: 74794 ave 74794 max 74794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74794 Ave neighs/atom = 644.776 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 : 738622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738622 -200.61639 -200.61639 -7.7661523 45.624284 -26.127334 -42.795407 -200.61639 0 738700 -200.6167 -200.6167 -0.066083573 1.3449912 -1.1821389 -0.36110305 -200.6167 0 738800 -200.61672 -200.61672 1.0755252 0.85898517 1.4022257 0.96536468 -200.61672 0 738900 -200.61673 -200.61673 -0.24463958 -1.1253324 -0.35418876 0.74560238 -200.61673 0 739000 -200.61673 -200.61673 0.12223272 0.21120664 0.12208992 0.033401601 -200.61673 0 739100 -200.61673 -200.61673 0.043698355 0.11000546 -0.0036497532 0.024739358 -200.61673 0 739200 -200.61673 -200.61673 0.016212133 0.0046124266 0.014826903 0.02919707 -200.61673 0 739300 -200.61673 -200.61673 0.02814825 0.00033438575 0.017139059 0.066971305 -200.61673 0 739390 -200.61673 -200.61673 0.00025503817 -0.00037088646 0.0012439637 -0.00010796273 -200.61673 0 Loop time of 32.6947 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 = -200.6163923 -200.61672797 -200.61672797 Force two-norm initial, final = 0.276723 1.58918e-05 Force max component initial, final = 0.184786 5.03885e-06 Final line search alpha, max atom move = 1 5.03885e-06 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.007 | 29.007 | 29.007 | 0.0 | 88.72 Neigh | 1.6886 | 1.6886 | 1.6886 | 0.0 | 5.16 Comm | 0.64451 | 0.64451 | 0.64451 | 0.0 | 1.97 Output | 0.00037909 | 0.00037909 | 0.00037909 | 0.0 | 0.00 Modify | 0.022197 | 0.022197 | 0.022197 | 0.0 | 0.07 Other | | 1.332 | | | 4.07 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: 74838 ave 74838 max 74838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74838 Ave neighs/atom = 645.155 Neighbor list builds = 148 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 : 739390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739390 -200.6273 -200.6273 -3.3830004 33.121805 -23.888684 -19.382122 -200.6273 0 739400 -200.62737 -200.62737 -2.9852353 -2.9420601 -3.0059264 -3.0077194 -200.62737 0 739500 -200.62739 -200.62739 0.029910668 -0.48009957 -0.097505297 0.66733687 -200.62739 0 739600 -200.62739 -200.62739 -0.12354066 -0.21332681 0.40405923 -0.56135441 -200.62739 0 739700 -200.62739 -200.62739 0.1445417 -0.034539573 0.062577204 0.40558748 -200.62739 0 739800 -200.62739 -200.62739 0.017363672 0.039295816 0.035866099 -0.0230709 -200.62739 0 739900 -200.62739 -200.62739 -0.14070601 -0.15717214 -0.1692095 -0.095736385 -200.62739 0 740000 -200.62739 -200.62739 -0.013949709 -0.0049353015 -0.019501496 -0.017412329 -200.62739 0 740062 -200.62739 -200.62739 -5.3122972e-05 -0.0016258822 -0.0014766123 0.0029431255 -200.62739 0 Loop time of 27.701 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 = -200.627299307 -200.627390934 -200.627390934 Force two-norm initial, final = 0.183821 2.12226e-05 Force max component initial, final = 0.134139 1.19199e-05 Final line search alpha, max atom move = 1 1.19199e-05 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.493 | 25.493 | 25.493 | 0.0 | 92.03 Neigh | 0.57724 | 0.57724 | 0.57724 | 0.0 | 2.08 Comm | 0.47884 | 0.47884 | 0.47884 | 0.0 | 1.73 Output | 0.00037694 | 0.00037694 | 0.00037694 | 0.0 | 0.00 Modify | 0.02212 | 0.02212 | 0.02212 | 0.0 | 0.08 Other | | 1.13 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74914 ave 74914 max 74914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74914 Ave neighs/atom = 645.81 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 : 740062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740062 -200.62267 -200.62267 1.4954661 17.374352 -20.776593 7.8886393 -200.62267 0 740100 -200.6227 -200.6227 -0.017450181 -0.053048746 -0.058654032 0.059352235 -200.6227 0 740200 -200.6227 -200.6227 -0.043101797 -0.078540162 -0.059205154 0.0084399233 -200.6227 0 740300 -200.6227 -200.6227 -0.041196578 -0.068044042 -0.020510004 -0.035035688 -200.6227 0 740321 -200.6227 -200.6227 0.00018068159 0.00076082225 0.00016260292 -0.00038138042 -200.6227 0 Loop time of 10.5139 on 1 procs for 259 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.622668298 -200.622697736 -200.622697736 Force two-norm initial, final = 0.114617 7.89246e-06 Force max component initial, final = 0.0841401 3.08085e-06 Final line search alpha, max atom move = 1 3.08085e-06 Iterations, force evaluations = 259 518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9135 | 9.9135 | 9.9135 | 0.0 | 94.29 Neigh | 0.04862 | 0.04862 | 0.04862 | 0.0 | 0.46 Comm | 0.16298 | 0.16298 | 0.16298 | 0.0 | 1.55 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.00 Modify | 0.021092 | 0.021092 | 0.021092 | 0.0 | 0.20 Other | | 0.3675 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74890 ave 74890 max 74890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74890 Ave neighs/atom = 645.603 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 : 740321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740321 -200.60181 -200.60181 6.860818 0.21787681 -16.720569 37.085147 -200.60181 0 740400 -200.60204 -200.60204 1.1373778 1.4955883 1.5599415 0.35660347 -200.60204 0 740500 -200.60204 -200.60204 -0.0033956558 -0.016925621 0.40612262 -0.39938396 -200.60204 0 740600 -200.60204 -200.60204 -0.082343021 0.1073349 -0.11468189 -0.23968207 -200.60204 0 740700 -200.60204 -200.60204 0.11412334 0.13046434 -0.17037633 0.38228202 -200.60204 0 740800 -200.60204 -200.60204 0.01846218 0.021296956 0.0077722429 0.026317341 -200.60204 0 740900 -200.60204 -200.60204 -8.2550775e-05 -0.00059129597 0.00088425286 -0.00054060921 -200.60204 0 741000 -200.60204 -200.60204 -2.1053307e-05 -1.9852168e-05 0.00036889065 -0.0004121984 -200.60204 0 741090 -200.60204 -200.60204 1.7591015e-06 1.1829751e-06 1.7476073e-06 2.3467222e-06 -200.60204 0 Loop time of 31.6743 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 = -200.601813302 -200.602042707 -200.602042707 Force two-norm initial, final = 0.167582 1.05547e-07 Force max component initial, final = 0.150188 2.09135e-08 Final line search alpha, max atom move = 1 2.09135e-08 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.142 | 29.142 | 29.142 | 0.0 | 92.00 Neigh | 0.64649 | 0.64649 | 0.64649 | 0.0 | 2.04 Comm | 0.49772 | 0.49772 | 0.49772 | 0.0 | 1.57 Output | 0.016618 | 0.016618 | 0.016618 | 0.0 | 0.05 Modify | 0.022314 | 0.022314 | 0.022314 | 0.0 | 0.07 Other | | 1.35 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74886 ave 74886 max 74886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74886 Ave neighs/atom = 645.569 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 : 741090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741090 -200.56594 -200.56594 11.642473 -17.2988 -12.356836 64.583055 -200.56594 0 741100 -200.56644 -200.56644 2.223024 2.2062327 2.0187413 2.444098 -200.56644 0 741200 -200.5666 -200.5666 0.0079315737 1.5889509 -0.62409998 -0.94105623 -200.5666 0 741300 -200.5666 -200.5666 0.11257573 0.0071058241 0.24703597 0.083585388 -200.5666 0 741400 -200.5666 -200.5666 0.1186789 0.2457884 0.018842894 0.091405394 -200.5666 0 741500 -200.5666 -200.5666 -0.036571366 -0.049501106 0.002083396 -0.062296389 -200.5666 0 741600 -200.5666 -200.5666 -0.016665986 -0.032641351 -0.016607109 -0.00074949647 -200.5666 0 741700 -200.5666 -200.5666 0.00017455647 0.00052231119 -0.0016016871 0.0016030453 -200.5666 0 741800 -200.5666 -200.5666 -0.00094935046 -0.00095604382 -0.00064320378 -0.0012488038 -200.5666 0 741822 -200.5666 -200.5666 5.1062713e-06 5.5137154e-05 -1.5988745e-05 -2.3829595e-05 -200.5666 0 Loop time of 29.8063 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 = -200.565938438 -200.566598464 -200.566598464 Force two-norm initial, final = 0.280317 3.28859e-06 Force max component initial, final = 0.261565 6.07934e-07 Final line search alpha, max atom move = 1 6.07934e-07 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.793 | 27.793 | 27.793 | 0.0 | 93.25 Neigh | 0.46061 | 0.46061 | 0.46061 | 0.0 | 1.55 Comm | 0.45458 | 0.45458 | 0.45458 | 0.0 | 1.53 Output | 0.00048113 | 0.00048113 | 0.00048113 | 0.0 | 0.00 Modify | 0.0017159 | 0.0017159 | 0.0017159 | 0.0 | 0.01 Other | | 1.096 | | | 3.68 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: 74918 ave 74918 max 74918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74918 Ave neighs/atom = 645.845 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 : 741822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741822 -200.51786 -200.51786 16.018252 -32.458664 -7.9264482 88.43987 -200.51786 0 741900 -200.51904 -200.51904 0.18687761 0.48627863 -0.16358918 0.23794337 -200.51904 0 742000 -200.51905 -200.51905 0.050556741 0.039278235 0.050109764 0.062282224 -200.51905 0 742100 -200.51905 -200.51905 0.01958943 -0.0010966767 0.038649675 0.021215291 -200.51905 0 742200 -200.51905 -200.51905 0.013381886 0.016339428 0.016426251 0.0073799784 -200.51905 0 742300 -200.51905 -200.51905 -1.4762465e-06 -1.4507626e-05 2.7590485e-06 7.3198374e-06 -200.51905 0 742301 -200.51905 -200.51905 7.558098e-06 3.1520885e-05 5.3468081e-06 -1.4193399e-05 -200.51905 0 Loop time of 19.8849 on 1 procs for 479 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.51785614 -200.519046009 -200.519046009 Force two-norm initial, final = 0.389428 1.70415e-07 Force max component initial, final = 0.358224 1.2772e-07 Final line search alpha, max atom move = 1 1.2772e-07 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.262 | 18.262 | 18.262 | 0.0 | 91.84 Neigh | 0.59099 | 0.59099 | 0.59099 | 0.0 | 2.97 Comm | 0.25396 | 0.25396 | 0.25396 | 0.0 | 1.28 Output | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.00 Modify | 0.0011444 | 0.0011444 | 0.0011444 | 0.0 | 0.01 Other | | 0.777 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9353 ave 9353 max 9353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74898 ave 74898 max 74898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74898 Ave neighs/atom = 645.672 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 : 742301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742301 -200.46137 -200.46137 19.120154 -44.687963 -4.0668495 106.11528 -200.46137 0 742400 -200.46301 -200.46301 -0.1973028 0.2154264 -0.45108882 -0.35624597 -200.46301 0 742500 -200.46302 -200.46302 0.37747709 0.026764071 0.48570443 0.61996276 -200.46302 0 742600 -200.46302 -200.46302 0.23748651 0.041172044 0.24059908 0.43068841 -200.46302 0 742700 -200.46303 -200.46303 -0.15023443 -0.26176024 0.0059776316 -0.19492067 -200.46303 0 742800 -200.46303 -200.46303 -0.057136785 -0.07210767 -0.16980725 0.070504564 -200.46303 0 742900 -200.46303 -200.46303 0.0049422506 0.0084867712 -0.001514484 0.0078544646 -200.46303 0 742993 -200.46303 -200.46303 -7.9342038e-05 0.0011358341 0.00024123033 -0.0016150906 -200.46303 0 Loop time of 29.1038 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 = -200.461369222 -200.463025466 -200.463025466 Force two-norm initial, final = 0.474234 1.10621e-05 Force max component initial, final = 0.42988 6.54145e-06 Final line search alpha, max atom move = 1 6.54145e-06 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.255 | 26.255 | 26.255 | 0.0 | 90.21 Neigh | 1.1792 | 1.1792 | 1.1792 | 0.0 | 4.05 Comm | 0.52897 | 0.52897 | 0.52897 | 0.0 | 1.82 Output | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.00 Modify | 0.022118 | 0.022118 | 0.022118 | 0.0 | 0.08 Other | | 1.118 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9353 ave 9353 max 9353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74850 ave 74850 max 74850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74850 Ave neighs/atom = 645.259 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 : 742993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742993 -200.40059 -200.40059 20.916926 -52.155959 -0.98584914 115.89259 -200.40059 0 743000 -200.40185 -200.40185 -5.8588217 -21.164932 -0.44195294 4.0304199 -200.40185 0 743100 -200.40251 -200.40251 -1.7552461 -2.3260764 -0.70046655 -2.2391954 -200.40251 0 743200 -200.40252 -200.40252 0.088768857 0.38221176 -0.10107729 -0.014827898 -200.40252 0 743300 -200.40252 -200.40252 0.28409833 0.29436036 0.011491055 0.54644358 -200.40252 0 743400 -200.40252 -200.40252 0.27281668 1.0408591 0.46520212 -0.68761116 -200.40252 0 743500 -200.40252 -200.40252 0.002179323 0.0039139306 -0.0083628811 0.01098692 -200.40252 0 743600 -200.40252 -200.40252 0.0067528817 0.025729203 -0.00095687936 -0.0045136786 -200.40252 0 743700 -200.40252 -200.40252 -0.00030263762 0.00077502222 -0.0014376979 -0.00024523722 -200.40252 0 743710 -200.40252 -200.40252 1.7813329e-05 2.22958e-05 2.5508024e-05 5.6361625e-06 -200.40252 0 Loop time of 29.8411 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 = linesearch alpha is zero Energy initial, next-to-last, final = -200.400594967 -200.402522654 -200.402522654 Force two-norm initial, final = 0.522974 1.4591e-06 Force max component initial, final = 0.469573 2.96758e-07 Final line search alpha, max atom move = 0.5 1.48379e-07 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.266 | 27.266 | 27.266 | 0.0 | 91.37 Neigh | 0.99662 | 0.99662 | 0.99662 | 0.0 | 3.34 Comm | 0.65564 | 0.65564 | 0.65564 | 0.0 | 2.20 Output | 0.000453 | 0.000453 | 0.000453 | 0.0 | 0.00 Modify | 0.022086 | 0.022086 | 0.022086 | 0.0 | 0.07 Other | | 0.9008 | | | 3.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74810 ave 74810 max 74810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74810 Ave neighs/atom = 644.914 Neighbor list builds = 90 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 : 743710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743710 -200.37735 -200.37735 8.3390443 -1.4415532 -20.543284 47.00197 -200.37735 0 743800 -200.37766 -200.37766 -0.12369021 1.4184558 -0.35187165 -1.4376548 -200.37766 0 743900 -200.37767 -200.37767 0.040283332 0.046381289 -0.38313139 0.45760009 -200.37767 0 744000 -200.37767 -200.37767 0.42750543 0.61048449 0.54705927 0.12497254 -200.37767 0 744100 -200.37767 -200.37767 0.05238163 0.066886383 0.025957247 0.064301261 -200.37767 0 744200 -200.37767 -200.37767 -0.060576836 -0.015412089 -0.036065692 -0.13025273 -200.37767 0 744300 -200.37767 -200.37767 0.0022552891 -0.0029181761 0.0055796206 0.0041044227 -200.37767 0 744354 -200.37767 -200.37767 -0.00012826257 -0.00013450398 1.8028737e-05 -0.00026831248 -200.37767 0 Loop time of 26.1254 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 = -200.37735281 -200.377670684 -200.377670684 Force two-norm initial, final = 0.211217 1.41294e-06 Force max component initial, final = 0.190481 1.08727e-06 Final line search alpha, max atom move = 1 1.08727e-06 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.303 | 24.303 | 24.303 | 0.0 | 93.03 Neigh | 0.37534 | 0.37534 | 0.37534 | 0.0 | 1.44 Comm | 0.37859 | 0.37859 | 0.37859 | 0.0 | 1.45 Output | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.00 Modify | 0.017898 | 0.017898 | 0.017898 | 0.0 | 0.07 Other | | 1.05 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74806 ave 74806 max 74806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74806 Ave neighs/atom = 644.879 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 : 744354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744354 -200.31132 -200.31132 22.565059 -55.350497 -2.6675995 125.71327 -200.31132 0 744400 -200.31339 -200.31339 -2.4432164 -10.121002 1.9582868 0.83306608 -200.31339 0 744500 -200.31348 -200.31348 -0.051692415 -0.062773335 -0.26037177 0.16806786 -200.31348 0 744600 -200.31348 -200.31348 0.031245343 0.066284363 0.0081095434 0.019342122 -200.31348 0 744700 -200.31348 -200.31348 0.0029830134 -0.0027845903 -0.0060373859 0.017771017 -200.31348 0 744800 -200.31348 -200.31348 0.0039238276 0.0027018822 0.01036943 -0.0012998297 -200.31348 0 744896 -200.31348 -200.31348 0.00022681072 0.00028342775 9.7817032e-05 0.00029918737 -200.31348 0 Loop time of 22.4708 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 = -200.311318221 -200.313481094 -200.313481094 Force two-norm initial, final = 0.565294 1.9131e-06 Force max component initial, final = 0.50951 1.21234e-06 Final line search alpha, max atom move = 1 1.21234e-06 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.483 | 20.483 | 20.483 | 0.0 | 91.15 Neigh | 0.78272 | 0.78272 | 0.78272 | 0.0 | 3.48 Comm | 0.40127 | 0.40127 | 0.40127 | 0.0 | 1.79 Output | 0.020685 | 0.020685 | 0.020685 | 0.0 | 0.09 Modify | 0.0012953 | 0.0012953 | 0.0012953 | 0.0 | 0.01 Other | | 0.7818 | | | 3.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74914 ave 74914 max 74914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74914 Ave neighs/atom = 645.81 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 : 744896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744896 -200.2508 -200.2508 21.251749 -55.18321 -0.81710674 119.75556 -200.2508 0 744900 -200.25195 -200.25195 27.810305 87.174573 -46.878524 43.134867 -200.25195 0 745000 -200.2527 -200.2527 1.5330474 1.4008335 0.57460967 2.623699 -200.2527 0 745100 -200.25272 -200.25272 0.0057709723 0.0050142743 0.2355723 -0.22327366 -200.25272 0 745200 -200.25273 -200.25273 0.17069286 -0.088509607 0.49656118 0.10402701 -200.25273 0 745300 -200.25273 -200.25273 0.027924058 0.057876712 0.036408353 -0.010512889 -200.25273 0 745400 -200.25273 -200.25273 0.0598507 0.06438713 -0.063645898 0.17881087 -200.25273 0 745500 -200.25273 -200.25273 -0.027451419 -0.026191108 -0.0032256854 -0.052937463 -200.25273 0 745600 -200.25273 -200.25273 -0.0013916952 0.001765807 -0.0024331162 -0.0035077765 -200.25273 0 745700 -200.25273 -200.25273 -4.4572523e-05 0.00083058994 -0.00017676587 -0.00078754164 -200.25273 0 745800 -200.25273 -200.25273 -7.3091297e-06 -2.8234024e-05 -6.7490556e-06 1.3055691e-05 -200.25273 0 745900 -200.25273 -200.25273 3.0171555e-07 2.3525708e-07 3.4263748e-07 3.2725209e-07 -200.25273 0 746000 -200.25273 -200.25273 4.0073702e-09 5.8547872e-09 3.8240026e-09 2.343321e-09 -200.25273 0 746035 -200.25273 -200.25273 1.3307554e-09 1.4471751e-10 1.8289995e-09 2.0185493e-09 -200.25273 0 Loop time of 47.1346 on 1 procs for 1139 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.250804374 -200.252734731 -200.252734731 Force two-norm initial, final = 0.542492 1.86821e-11 Force max component initial, final = 0.485472 8.18141e-12 Final line search alpha, max atom move = 1 8.18141e-12 Iterations, force evaluations = 1139 2278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.037 | 43.037 | 43.037 | 0.0 | 91.31 Neigh | 1.3791 | 1.3791 | 1.3791 | 0.0 | 2.93 Comm | 0.64826 | 0.64826 | 0.64826 | 0.0 | 1.38 Output | 0.00064778 | 0.00064778 | 0.00064778 | 0.0 | 0.00 Modify | 0.023083 | 0.023083 | 0.023083 | 0.0 | 0.05 Other | | 2.047 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74922 ave 74922 max 74922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74922 Ave neighs/atom = 645.879 Neighbor list builds = 126 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 746035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746035 -200.19652 -200.19652 19.217144 -51.815101 0.44445624 109.02208 -200.19652 0 746100 -200.19804 -200.19804 0.68564693 2.2962276 -1.5726001 1.3333133 -200.19804 0 746200 -200.19808 -200.19808 0.91714617 0.26158548 0.3051759 2.1846771 -200.19808 0 746300 -200.19808 -200.19808 -0.025979027 -0.15975351 -0.043676581 0.12549301 -200.19808 0 746400 -200.19808 -200.19808 -0.039362225 -0.20306185 -0.084803047 0.16977822 -200.19808 0 746500 -200.19808 -200.19808 -0.026905655 -0.027815091 -0.037802983 -0.015098891 -200.19808 0 746590 -200.19808 -200.19808 -0.00082331754 -0.00071178573 -0.0021610256 0.00040285873 -200.19808 0 Loop time of 23.2715 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 = -200.196521367 -200.198081674 -200.198081674 Force two-norm initial, final = 0.496491 1.21887e-05 Force max component initial, final = 0.442056 8.76339e-06 Final line search alpha, max atom move = 1 8.76339e-06 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.997 | 20.997 | 20.997 | 0.0 | 90.22 Neigh | 0.86989 | 0.86989 | 0.86989 | 0.0 | 3.74 Comm | 0.33609 | 0.33609 | 0.33609 | 0.0 | 1.44 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.00 Modify | 0.001302 | 0.001302 | 0.001302 | 0.0 | 0.01 Other | | 1.067 | | | 4.59 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: 74862 ave 74862 max 74862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74862 Ave neighs/atom = 645.362 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 : 746590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746590 -200.1504 -200.1504 16.622053 -44.735921 1.0719855 93.530095 -200.1504 0 746600 -200.15128 -200.15128 7.8401416 14.900622 19.319859 -10.700056 -200.15128 0 746700 -200.15152 -200.15152 0.19151565 0.094923222 0.20446186 0.27516185 -200.15152 0 746800 -200.15153 -200.15153 0.091279914 -0.061580774 0.18676315 0.14865736 -200.15153 0 746900 -200.15153 -200.15153 -0.015823232 -0.0018376034 0.14264107 -0.18827316 -200.15153 0 747000 -200.15153 -200.15153 -0.12607126 -0.18433906 -0.019467332 -0.17440737 -200.15153 0 747100 -200.15153 -200.15153 0.023034251 0.040289951 0.017718773 0.01109403 -200.15153 0 747200 -200.15153 -200.15153 -0.0033259187 -0.0062665704 -0.0065814708 0.0028702851 -200.15153 0 747300 -200.15153 -200.15153 -0.0059437444 -0.051314895 0.035739534 -0.002255872 -200.15153 0 747400 -200.15153 -200.15153 0.0038279058 -0.0015873891 -0.0064124913 0.019483598 -200.15153 0 747500 -200.15153 -200.15153 0.0051484198 0.009828133 0.0078781261 -0.0022609998 -200.15153 0 747600 -200.15153 -200.15153 0.010546886 0.014732444 0.016205215 0.00070299934 -200.15153 0 747700 -200.15153 -200.15153 0.00057457243 0.00052966073 0.00019112958 0.001002927 -200.15153 0 747800 -200.15153 -200.15153 0.0032996652 0.0073399362 0.0015881766 0.00097088274 -200.15153 0 747803 -200.15153 -200.15153 0.0016059676 0.0020037911 0.0039480757 -0.0011339639 -200.15153 0 Loop time of 49.5292 on 1 procs for 1213 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.150401629 -200.151531962 -200.151531962 Force two-norm initial, final = 0.426444 1.974e-05 Force max component initial, final = 0.379316 1.60131e-05 Final line search alpha, max atom move = 1 1.60131e-05 Iterations, force evaluations = 1213 2426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.588 | 45.588 | 45.588 | 0.0 | 92.04 Neigh | 0.90168 | 0.90168 | 0.90168 | 0.0 | 1.82 Comm | 0.83691 | 0.83691 | 0.83691 | 0.0 | 1.69 Output | 0.00068426 | 0.00068426 | 0.00068426 | 0.0 | 0.00 Modify | 0.0028541 | 0.0028541 | 0.0028541 | 0.0 | 0.01 Other | | 2.199 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74818 ave 74818 max 74818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74818 Ave neighs/atom = 644.983 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 : 747803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747803 -200.11388 -200.11388 12.802416 -36.348705 1.0163758 73.739577 -200.11388 0 747900 -200.11458 -200.11458 0.24257581 -0.59557837 1.3788126 -0.055506818 -200.11458 0 748000 -200.11459 -200.11459 -0.099949647 -0.1448909 -0.14212927 -0.012828764 -200.11459 0 748100 -200.11459 -200.11459 -0.20881842 -0.29670691 -0.24718825 -0.082560117 -200.11459 0 748200 -200.11459 -200.11459 0.051136089 0.017549269 -0.030257259 0.16611626 -200.11459 0 748300 -200.11459 -200.11459 -0.0057910186 0.0024695477 0.024431152 -0.044273756 -200.11459 0 748400 -200.11459 -200.11459 -0.00784975 -0.013145116 -0.015099132 0.0046949984 -200.11459 0 748500 -200.11459 -200.11459 0.0083577927 -0.007827675 -0.0035172657 0.036418319 -200.11459 0 748510 -200.11459 -200.11459 0.0026863929 -0.0025528337 0.0049740014 0.005638011 -200.11459 0 Loop time of 29.0755 on 1 procs for 707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.113884823 -200.114592088 -200.114592088 Force two-norm initial, final = 0.338206 3.44405e-05 Force max component initial, final = 0.299106 2.2867e-05 Final line search alpha, max atom move = 1 2.2867e-05 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.888 | 26.888 | 26.888 | 0.0 | 92.48 Neigh | 0.70737 | 0.70737 | 0.70737 | 0.0 | 2.43 Comm | 0.42254 | 0.42254 | 0.42254 | 0.0 | 1.45 Output | 0.00037003 | 0.00037003 | 0.00037003 | 0.0 | 0.00 Modify | 0.0016844 | 0.0016844 | 0.0016844 | 0.0 | 0.01 Other | | 1.056 | | | 3.63 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: 74790 ave 74790 max 74790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74790 Ave neighs/atom = 644.741 Neighbor list builds = 62 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 748510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748510 -200.08796 -200.08796 9.2739818 -25.881698 1.0662014 52.637442 -200.08796 0 748600 -200.08831 -200.08831 0.29671755 0.0093816934 0.61474259 0.26602835 -200.08831 0 748700 -200.08832 -200.08832 -0.055507479 -0.70366268 0.023594873 0.51354536 -200.08832 0 748800 -200.08832 -200.08832 0.04429127 0.0025493096 -0.16556935 0.29589385 -200.08832 0 748900 -200.08832 -200.08832 -0.053194989 0.014990776 0.080608291 -0.25518403 -200.08832 0 749000 -200.08832 -200.08832 -0.025482144 -0.023317149 -0.059257256 0.006127973 -200.08832 0 749100 -200.08832 -200.08832 0.021939549 0.017306009 0.018482629 0.030030009 -200.08832 0 749200 -200.08832 -200.08832 0.0002372876 -6.8269942e-05 0.00086959246 -8.9459705e-05 -200.08832 0 749254 -200.08832 -200.08832 1.8037237e-05 1.8161273e-05 1.8230957e-05 1.771948e-05 -200.08832 0 Loop time of 30.4006 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 = -200.08796217 -200.088322427 -200.088322427 Force two-norm initial, final = 0.241342 1.66053e-07 Force max component initial, final = 0.21354 7.39628e-08 Final line search alpha, max atom move = 1 7.39628e-08 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.067 | 28.067 | 28.067 | 0.0 | 92.32 Neigh | 0.49573 | 0.49573 | 0.49573 | 0.0 | 1.63 Comm | 0.68462 | 0.68462 | 0.68462 | 0.0 | 2.25 Output | 0.00039816 | 0.00039816 | 0.00039816 | 0.0 | 0.00 Modify | 0.0017617 | 0.0017617 | 0.0017617 | 0.0 | 0.01 Other | | 1.151 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74746 ave 74746 max 74746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74746 Ave neighs/atom = 644.362 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 : 749254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749254 -200.07327 -200.07327 4.980628 -15.055576 0.52342026 29.47404 -200.07327 0 749300 -200.07338 -200.07338 0.20086128 0.36320893 -0.15868012 0.39805504 -200.07338 0 749400 -200.07339 -200.07339 0.016418424 -0.51006204 0.19906568 0.36025164 -200.07339 0 749500 -200.07339 -200.07339 0.034534839 0.031485617 -0.081208934 0.15332784 -200.07339 0 749600 -200.07339 -200.07339 0.063499313 0.062836225 0.20095433 -0.073292616 -200.07339 0 749700 -200.07339 -200.07339 -0.002224904 -0.0060480722 0.013423031 -0.014049671 -200.07339 0 749800 -200.07339 -200.07339 -0.0028660652 -0.012954821 0.0053798862 -0.0010232605 -200.07339 0 749900 -200.07339 -200.07339 0.0036815838 0.0023683454 -0.00028059684 0.008957003 -200.07339 0 749960 -200.07339 -200.07339 -3.2651077e-06 -5.4079965e-05 3.2523867e-05 1.1760776e-05 -200.07339 0 Loop time of 28.7727 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.073269557 -200.073388465 -200.073388465 Force two-norm initial, final = 0.136252 5.17371e-06 Force max component initial, final = 0.119582 1.41083e-06 Final line search alpha, max atom move = 0.5 7.05414e-07 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.973 | 26.973 | 26.973 | 0.0 | 93.74 Neigh | 0.34362 | 0.34362 | 0.34362 | 0.0 | 1.19 Comm | 0.42244 | 0.42244 | 0.42244 | 0.0 | 1.47 Output | 0.00040531 | 0.00040531 | 0.00040531 | 0.0 | 0.00 Modify | 0.02209 | 0.02209 | 0.02209 | 0.0 | 0.08 Other | | 1.012 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74710 ave 74710 max 74710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74710 Ave neighs/atom = 644.052 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 : 749960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749960 -200.07015 -200.07015 0.9297701 -3.5099678 0.19966561 6.0996125 -200.07015 0 750000 -200.07016 -200.07016 -0.062286594 0.054579844 0.018051813 -0.25949144 -200.07016 0 750100 -200.07016 -200.07016 -0.069540017 -0.043127945 0.028018866 -0.19351097 -200.07016 0 750200 -200.07016 -200.07016 -0.0045368168 -0.003451596 -0.0060648452 -0.0040940091 -200.07016 0 750300 -200.07016 -200.07016 -0.0035712456 -0.0086744311 -0.0018253742 -0.00021393148 -200.07016 0 750400 -200.07016 -200.07016 -0.010789257 -0.0033368934 -0.011251624 -0.017779252 -200.07016 0 750500 -200.07016 -200.07016 0.0023333766 0.0002439499 0.00058931235 0.0061668676 -200.07016 0 750600 -200.07016 -200.07016 0.0022334408 0.0037195808 0.0023847971 0.00059594449 -200.07016 0 750700 -200.07016 -200.07016 0.0012947236 0.0017396556 0.00081133851 0.0013331767 -200.07016 0 750800 -200.07016 -200.07016 6.2131595e-05 7.3650338e-05 8.0902512e-05 3.1841935e-05 -200.07016 0 750900 -200.07016 -200.07016 -0.00010475468 -0.0002361277 -0.00016519777 8.7061413e-05 -200.07016 0 751000 -200.07016 -200.07016 2.4085702e-07 1.0482685e-06 3.3683039e-07 -6.6252779e-07 -200.07016 0 751017 -200.07016 -200.07016 3.5443226e-09 5.7591608e-08 -3.9250769e-08 -7.7078709e-09 -200.07016 0 Loop time of 42.6611 on 1 procs for 1057 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.070151854 -200.070162637 -200.070162637 Force two-norm initial, final = 0.0293968 2.58503e-09 Force max component initial, final = 0.0247487 5.85416e-10 Final line search alpha, max atom move = 0.5 2.92708e-10 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.223 | 40.223 | 40.223 | 0.0 | 94.28 Neigh | 0.072578 | 0.072578 | 0.072578 | 0.0 | 0.17 Comm | 0.75879 | 0.75879 | 0.75879 | 0.0 | 1.78 Output | 0.0005722 | 0.0005722 | 0.0005722 | 0.0 | 0.00 Modify | 0.022892 | 0.022892 | 0.022892 | 0.0 | 0.05 Other | | 1.584 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74710 ave 74710 max 74710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74710 Ave neighs/atom = 644.052 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 : 751017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751017 -200.07867 -200.07867 -3.0461715 8.4582931 -0.44472473 -17.152083 -200.07867 0 751100 -200.07871 -200.07871 -0.023124798 -0.23611371 -0.025880116 0.19261944 -200.07871 0 751200 -200.07872 -200.07872 0.16932101 0.17833902 0.39762875 -0.068004729 -200.07872 0 751300 -200.07872 -200.07872 -0.25752706 -0.15317395 -0.25097382 -0.3684334 -200.07872 0 751400 -200.07872 -200.07872 0.11136545 0.43151004 0.10009902 -0.19751271 -200.07872 0 751500 -200.07872 -200.07872 -0.035591051 -0.027691011 -0.024380525 -0.054701616 -200.07872 0 751600 -200.07872 -200.07872 0.00082868913 -0.013881568 -0.0022235077 0.018591143 -200.07872 0 751700 -200.07872 -200.07872 -0.00043236229 -0.013224897 -0.016138211 0.028066022 -200.07872 0 751800 -200.07872 -200.07872 -0.00017438993 -0.00048280176 0.00012274796 -0.00016311599 -200.07872 0 751900 -200.07872 -200.07872 8.6211123e-05 -5.2253192e-05 0.0002112857 9.9600859e-05 -200.07872 0 752000 -200.07872 -200.07872 1.6328424e-05 4.1243624e-05 -2.3640916e-06 1.010574e-05 -200.07872 0 752078 -200.07872 -200.07872 -1.8832214e-06 1.7879904e-06 1.8854328e-06 -9.3230874e-06 -200.07872 0 Loop time of 42.9611 on 1 procs for 1061 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.078673482 -200.078716195 -200.078716195 Force two-norm initial, final = 0.078809 2.43718e-07 Force max component initial, final = 0.069594 5.89302e-08 Final line search alpha, max atom move = 0.5 2.94651e-08 Iterations, force evaluations = 1061 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.344 | 40.344 | 40.344 | 0.0 | 93.91 Neigh | 0.18647 | 0.18647 | 0.18647 | 0.0 | 0.43 Comm | 0.78899 | 0.78899 | 0.78899 | 0.0 | 1.84 Output | 0.00055814 | 0.00055814 | 0.00055814 | 0.0 | 0.00 Modify | 0.0027502 | 0.0027502 | 0.0027502 | 0.0 | 0.01 Other | | 1.639 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74698 ave 74698 max 74698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74698 Ave neighs/atom = 643.948 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 : 752078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752078 -200.09864 -200.09864 -7.025355 19.574701 -0.66928872 -39.981477 -200.09864 0 752100 -200.09883 -200.09883 -0.0064526592 -1.1698744 -0.42648923 1.5770056 -200.09883 0 752200 -200.09885 -200.09885 0.31207841 -0.49103886 1.3264986 0.10077543 -200.09885 0 752300 -200.09885 -200.09885 0.00048770635 -0.053247156 0.026936024 0.027774251 -200.09885 0 752400 -200.09885 -200.09885 0.091908015 0.14120946 0.073978789 0.0605358 -200.09885 0 752500 -200.09885 -200.09885 -0.041439833 -0.016079664 -0.12840016 0.020160326 -200.09885 0 752600 -200.09885 -200.09885 -0.041706145 -0.03362901 -0.12065136 0.029161934 -200.09885 0 752700 -200.09885 -200.09885 0.0098089491 0.015421651 0.022702186 -0.0086969896 -200.09885 0 752800 -200.09885 -200.09885 -0.0021995406 0.0023915781 -0.0064386435 -0.0025515563 -200.09885 0 752900 -200.09885 -200.09885 1.1219396e-05 -0.026663341 0.011124148 0.015572851 -200.09885 0 753000 -200.09885 -200.09885 -0.0058243466 -0.009083336 -0.0025689943 -0.0058207097 -200.09885 0 753100 -200.09885 -200.09885 0.0014944794 0.0020537888 0.0092734397 -0.0068437903 -200.09885 0 753200 -200.09885 -200.09885 -6.4957286e-05 -6.5993598e-05 -6.4429682e-05 -6.4448579e-05 -200.09885 0 753300 -200.09885 -200.09885 7.3950764e-08 7.0082178e-08 1.2302995e-07 2.8740158e-08 -200.09885 0 753330 -200.09885 -200.09885 1.9104854e-08 2.2164574e-08 2.7386048e-09 3.2411385e-08 -200.09885 0 Loop time of 51.555 on 1 procs for 1252 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.098642047 -200.09885299 -200.09885299 Force two-norm initial, final = 0.183138 2.19153e-10 Force max component initial, final = 0.162218 1.3151e-10 Final line search alpha, max atom move = 1 1.3151e-10 Iterations, force evaluations = 1252 2504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.877 | 47.877 | 47.877 | 0.0 | 92.87 Neigh | 0.84527 | 0.84527 | 0.84527 | 0.0 | 1.64 Comm | 0.59353 | 0.59353 | 0.59353 | 0.0 | 1.15 Output | 0.00070024 | 0.00070024 | 0.00070024 | 0.0 | 0.00 Modify | 0.0031364 | 0.0031364 | 0.0031364 | 0.0 | 0.01 Other | | 2.236 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74718 ave 74718 max 74718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74718 Ave neighs/atom = 644.121 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 : 753330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753330 -200.12959 -200.12959 -10.57511 29.991841 -0.98681002 -60.73036 -200.12959 0 753400 -200.13007 -200.13007 -1.2035347 -2.2017705 0.29775195 -1.7065856 -200.13007 0 753500 -200.13008 -200.13008 -0.29587546 -0.42697329 -0.38195034 -0.078702739 -200.13008 0 753600 -200.13008 -200.13008 -0.19671573 -0.36762442 -0.03326193 -0.18926084 -200.13008 0 753700 -200.13008 -200.13008 0.348299 0.59135283 0.38638373 0.067160443 -200.13008 0 753800 -200.13008 -200.13008 0.0012877445 -0.025377235 -0.029641879 0.058882348 -200.13008 0 753900 -200.13008 -200.13008 0.029886261 0.051664206 0.050536887 -0.012542309 -200.13008 0 754000 -200.13008 -200.13008 -0.013581461 0.012660552 0.010263747 -0.063668683 -200.13008 0 754100 -200.13008 -200.13008 -0.013439048 -0.012709916 -0.015663317 -0.011943912 -200.13008 0 754200 -200.13008 -200.13008 0.00013767114 -0.0017883973 -0.0026457529 0.0048471636 -200.13008 0 754300 -200.13008 -200.13008 -0.00083151813 -0.00029354176 -0.00067162347 -0.0015293892 -200.13008 0 754400 -200.13008 -200.13008 8.9325791e-06 1.0818418e-05 7.0764169e-06 8.902902e-06 -200.13008 0 754500 -200.13008 -200.13008 1.0089998e-07 -1.8431262e-07 4.1090143e-07 7.6111138e-08 -200.13008 0 754538 -200.13008 -200.13008 6.1365889e-08 7.3664133e-08 1.1528339e-08 9.8905197e-08 -200.13008 0 Loop time of 49.2508 on 1 procs for 1208 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.129589421 -200.130084679 -200.130084679 Force two-norm initial, final = 0.278654 1.02274e-09 Force max component initial, final = 0.246383 4.01293e-10 Final line search alpha, max atom move = 1 4.01293e-10 Iterations, force evaluations = 1208 2415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.768 | 45.768 | 45.768 | 0.0 | 92.93 Neigh | 0.57901 | 0.57901 | 0.57901 | 0.0 | 1.18 Comm | 0.89876 | 0.89876 | 0.89876 | 0.0 | 1.82 Output | 0.021103 | 0.021103 | 0.021103 | 0.0 | 0.04 Modify | 0.0028946 | 0.0028946 | 0.0028946 | 0.0 | 0.01 Other | | 1.981 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74790 ave 74790 max 74790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74790 Ave neighs/atom = 644.741 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 : 754538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754538 -200.1707 -200.1707 -14.096489 38.634988 -0.76467495 -80.159781 -200.1707 0 754600 -200.17148 -200.17148 -2.3281457 -5.3960257 1.342289 -2.9307004 -200.17148 0 754700 -200.17155 -200.17155 -0.93079026 -0.50582637 -1.7507287 -0.53581567 -200.17155 0 754800 -200.17156 -200.17156 -0.32105907 -0.65329079 -0.58499317 0.27510674 -200.17156 0 754900 -200.17157 -200.17157 -1.9901185 -2.3751585 -0.48340556 -3.1117913 -200.17157 0 755000 -200.17157 -200.17157 0.017152574 -0.055733581 0.090605906 0.016585396 -200.17157 0 755100 -200.17157 -200.17157 0.016902972 -0.0015211587 0.026587422 0.025642653 -200.17157 0 755200 -200.17157 -200.17157 -0.0011943863 -0.0020613756 0.0087210299 -0.010242813 -200.17157 0 755300 -200.17157 -200.17157 0.0010007697 0.0019717519 9.6839476e-05 0.00093371782 -200.17157 0 755400 -200.17157 -200.17157 -1.8633318e-05 -0.00018992732 0.00014583508 -1.1807715e-05 -200.17157 0 755500 -200.17157 -200.17157 -7.998537e-06 -5.9239135e-06 -1.0482575e-05 -7.5891221e-06 -200.17157 0 755600 -200.17157 -200.17157 -3.7892058e-06 -3.7927474e-06 -3.8644003e-06 -3.7104697e-06 -200.17157 0 755700 -200.17157 -200.17157 1.9229985e-08 3.0249616e-08 2.4731034e-08 2.7093047e-09 -200.17157 0 755800 -200.17157 -200.17157 4.235473e-09 3.8832452e-09 7.1667935e-09 1.6563803e-09 -200.17157 0 755823 -200.17157 -200.17157 2.0019361e-09 -2.1116248e-09 8.0479817e-09 6.9451306e-11 -200.17157 0 Loop time of 53.3433 on 1 procs for 1285 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.170701651 -200.171570564 -200.171570564 Force two-norm initial, final = 0.366039 3.42998e-11 Force max component initial, final = 0.325173 3.26445e-11 Final line search alpha, max atom move = 1 3.26445e-11 Iterations, force evaluations = 1285 2570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.413 | 48.413 | 48.413 | 0.0 | 90.76 Neigh | 1.4391 | 1.4391 | 1.4391 | 0.0 | 2.70 Comm | 1.0022 | 1.0022 | 1.0022 | 0.0 | 1.88 Output | 0.021182 | 0.021182 | 0.021182 | 0.0 | 0.04 Modify | 0.023454 | 0.023454 | 0.023454 | 0.0 | 0.04 Other | | 2.444 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74818 ave 74818 max 74818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74818 Ave neighs/atom = 644.983 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 : 755823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755823 -200.22077 -200.22077 -16.971845 46.114137 -0.79506701 -96.234604 -200.22077 0 755900 -200.22203 -200.22203 0.24788526 -0.31569525 1.1232972 -0.063946133 -200.22203 0 756000 -200.22205 -200.22205 -0.30879981 -0.29504479 -0.18542791 -0.44592674 -200.22205 0 756100 -200.22205 -200.22205 0.18460036 0.1362229 0.16435378 0.2532244 -200.22205 0 756200 -200.22205 -200.22205 -0.015527189 -0.019238932 0.019640187 -0.046982822 -200.22205 0 756300 -200.22205 -200.22205 -0.0041243566 1.9723104e-05 0.0031581371 -0.01555093 -200.22205 0 756400 -200.22205 -200.22205 0.0015590914 0.0030033665 0.00054854622 0.0011253614 -200.22205 0 756500 -200.22205 -200.22205 0.00099724662 0.0012685373 0.00086281054 0.00086039198 -200.22205 0 756600 -200.22205 -200.22205 0.00012014121 -0.00010217551 0.0003902589 7.2340258e-05 -200.22205 0 756700 -200.22205 -200.22205 0.00027293728 0.00033029638 0.00021009514 0.00027842033 -200.22205 0 756800 -200.22205 -200.22205 8.3231902e-05 0.00015293528 -3.7831684e-06 0.0001005436 -200.22205 0 756852 -200.22205 -200.22205 0.00013328731 0.00015664603 9.435321e-05 0.00014886269 -200.22205 0 Loop time of 42.381 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 = -200.220773256 -200.222051771 -200.222051771 Force two-norm initial, final = 0.43897 1.18627e-06 Force max component initial, final = 0.390323 6.35088e-07 Final line search alpha, max atom move = 1 6.35088e-07 Iterations, force evaluations = 1029 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.159 | 39.159 | 39.159 | 0.0 | 92.40 Neigh | 0.82547 | 0.82547 | 0.82547 | 0.0 | 1.95 Comm | 0.69897 | 0.69897 | 0.69897 | 0.0 | 1.65 Output | 0.00053978 | 0.00053978 | 0.00053978 | 0.0 | 0.00 Modify | 0.0024114 | 0.0024114 | 0.0024114 | 0.0 | 0.01 Other | | 1.694 | | | 4.00 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: 74898 ave 74898 max 74898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74898 Ave neighs/atom = 645.672 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 : 756852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756852 -200.27812 -200.27812 -19.441531 50.790179 0.099349119 -109.21412 -200.27812 0 756900 -200.27971 -200.27971 0.56496869 0.98778685 0.30756439 0.39955483 -200.27971 0 757000 -200.27979 -200.27979 -0.1773876 -0.1524894 0.090048973 -0.46972236 -200.27979 0 757100 -200.27979 -200.27979 0.051829764 -0.029482622 0.15101224 0.033959675 -200.27979 0 757200 -200.27979 -200.27979 -0.13161189 -0.34881006 -0.15616401 0.11013841 -200.27979 0 757300 -200.27979 -200.27979 -0.039158175 0.0026703676 -0.011902891 -0.108242 -200.27979 0 757400 -200.27979 -200.27979 0.05707135 0.064099248 0.037317445 0.069797358 -200.27979 0 757500 -200.27979 -200.27979 0.018119676 0.027232033 0.01379291 0.013334084 -200.27979 0 757600 -200.27979 -200.27979 -0.0023873403 -0.010516256 0.0019174345 0.0014368008 -200.27979 0 757700 -200.27979 -200.27979 0.0037199873 -0.0078263939 0.0063197122 0.012666643 -200.27979 0 757800 -200.27979 -200.27979 -0.0013852824 -0.0041835363 0.0020716778 -0.0020439887 -200.27979 0 757900 -200.27979 -200.27979 0.0023906246 0.0038267891 0.004296318 -0.00095123349 -200.27979 0 758000 -200.27979 -200.27979 -5.4800929e-05 -0.0020633142 0.00096935221 0.00092955924 -200.27979 0 758100 -200.27979 -200.27979 -0.0035164225 -0.0040565524 -0.0053693567 -0.0011233584 -200.27979 0 758200 -200.27979 -200.27979 -0.0014958988 -0.0042631749 0.0014263251 -0.0016508464 -200.27979 0 758300 -200.27979 -200.27979 -0.00048579033 -0.00075493038 -0.0004546544 -0.0002477862 -200.27979 0 758400 -200.27979 -200.27979 -0.00031001715 -0.00019319673 -0.00016426701 -0.0005725877 -200.27979 0 758500 -200.27979 -200.27979 -0.00017480429 -0.00010890429 -0.00010379906 -0.00031170951 -200.27979 0 758600 -200.27979 -200.27979 -1.8621341e-05 -5.2430287e-05 -5.4069923e-05 5.0636188e-05 -200.27979 0 758700 -200.27979 -200.27979 6.597889e-05 0.00021447914 -8.0166517e-05 6.3624047e-05 -200.27979 0 758800 -200.27979 -200.27979 1.0875261e-07 5.7950076e-07 -5.218266e-07 2.6858366e-07 -200.27979 0 758833 -200.27979 -200.27979 -1.0096353e-07 -1.2417937e-08 -2.6982546e-07 -2.0647197e-08 -200.27979 0 Loop time of 80.5225 on 1 procs for 1981 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.278117753 -200.279790855 -200.279790855 Force two-norm initial, final = 0.495446 1.10635e-09 Force max component initial, final = 0.442883 1.09406e-09 Final line search alpha, max atom move = 1 1.09406e-09 Iterations, force evaluations = 1981 3960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.292 | 75.292 | 75.292 | 0.0 | 93.50 Neigh | 0.70758 | 0.70758 | 0.70758 | 0.0 | 0.88 Comm | 1.1411 | 1.1411 | 1.1411 | 0.0 | 1.42 Output | 0.001056 | 0.001056 | 0.001056 | 0.0 | 0.00 Modify | 0.025054 | 0.025054 | 0.025054 | 0.0 | 0.03 Other | | 3.356 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74934 ave 74934 max 74934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74934 Ave neighs/atom = 645.983 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 : 758833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758833 -200.34052 -200.34052 -20.817251 52.734501 1.5673483 -116.7536 -200.34052 0 758900 -200.34242 -200.34242 1.3873556 3.4882439 0.26715014 0.40667269 -200.34242 0 759000 -200.34246 -200.34246 0.33318088 1.8140998 -0.3786442 -0.43591295 -200.34246 0 759100 -200.34247 -200.34247 1.2012957 0.97725779 0.93377034 1.692859 -200.34247 0 759200 -200.34248 -200.34248 0.70320913 1.2570147 1.1082854 -0.25567275 -200.34248 0 759300 -200.34248 -200.34248 0.32104298 0.26741277 0.56510311 0.13061307 -200.34248 0 759400 -200.34248 -200.34248 0.28663471 0.26601471 0.4015208 0.19236864 -200.34248 0 759500 -200.34248 -200.34248 0.17143739 0.1596507 0.21611166 0.1385498 -200.34248 0 759600 -200.34249 -200.34249 -0.014093056 0.00091403617 0.021464327 -0.064657531 -200.34249 0 759700 -200.34249 -200.34249 0.0045339934 0.0167933 -0.0025006348 -0.00069068456 -200.34249 0 759800 -200.34249 -200.34249 -0.00069184183 -0.0031451714 0.00059591274 0.00047373314 -200.34249 0 759900 -200.34249 -200.34249 0.0031847611 0.003071314 0.0028778056 0.0036051638 -200.34249 0 759931 -200.34249 -200.34249 0.00062953374 0.00022085027 0.0014710376 0.0001967133 -200.34249 0 Loop time of 46.1577 on 1 procs for 1098 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 = -200.340518475 -200.342485702 -200.342485702 Force two-norm initial, final = 0.527118 6.09219e-06 Force max component initial, final = 0.473358 5.96329e-06 Final line search alpha, max atom move = 1 5.96329e-06 Iterations, force evaluations = 1098 2196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.972 | 41.972 | 41.972 | 0.0 | 90.93 Neigh | 1.4876 | 1.4876 | 1.4876 | 0.0 | 3.22 Comm | 0.706 | 0.706 | 0.706 | 0.0 | 1.53 Output | 0.016934 | 0.016934 | 0.016934 | 0.0 | 0.04 Modify | 0.023033 | 0.023033 | 0.023033 | 0.0 | 0.05 Other | | 1.952 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74806 ave 74806 max 74806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74806 Ave neighs/atom = 644.879 Neighbor list builds = 131 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 : 759931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759931 -200.40512 -200.40512 -21.284683 51.349753 3.6286696 -118.83247 -200.40512 0 760000 -200.40718 -200.40718 -0.80242546 0.005546386 0.31933792 -2.7321607 -200.40718 0 760100 -200.40721 -200.40721 -0.40143664 -0.92389466 -1.8930278 1.6126125 -200.40721 0 760200 -200.40722 -200.40722 0.11655365 0.59723387 -0.15846659 -0.08910634 -200.40722 0 760300 -200.40722 -200.40722 -0.085687391 -0.041746968 -0.11148948 -0.10382573 -200.40722 0 760400 -200.40722 -200.40722 -0.027087847 0.12100119 -0.1963995 -0.0058652336 -200.40722 0 760500 -200.40722 -200.40722 -0.11451401 -0.1952292 -0.040855855 -0.10745697 -200.40722 0 760600 -200.40722 -200.40722 0.012749949 0.051340004 -0.048496263 0.035406105 -200.40722 0 760700 -200.40722 -200.40722 8.362239e-05 -0.00046852247 0.00074616035 -2.6770704e-05 -200.40722 0 760800 -200.40722 -200.40722 3.3866772e-05 -3.403175e-05 0.00011816232 1.746975e-05 -200.40722 0 760900 -200.40722 -200.40722 1.440153e-05 4.8666777e-05 -1.0544431e-05 5.0822424e-06 -200.40722 0 761000 -200.40722 -200.40722 -6.2901859e-08 -5.7704962e-07 1.8467489e-07 2.0366915e-07 -200.40722 0 761005 -200.40722 -200.40722 -4.0429451e-08 -7.6365345e-08 1.6574497e-07 -2.1066798e-07 -200.40722 0 Loop time of 47.2469 on 1 procs for 1074 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.405124012 -200.407221421 -200.407221421 Force two-norm initial, final = 0.532948 1.21719e-08 Force max component initial, final = 0.48168 2.99279e-09 Final line search alpha, max atom move = 0.5 1.4964e-09 Iterations, force evaluations = 1074 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.399 | 43.399 | 43.399 | 0.0 | 91.85 Neigh | 1.3347 | 1.3347 | 1.3347 | 0.0 | 2.82 Comm | 0.68645 | 0.68645 | 0.68645 | 0.0 | 1.45 Output | 0.00057793 | 0.00057793 | 0.00057793 | 0.0 | 0.00 Modify | 0.0027139 | 0.0027139 | 0.0027139 | 0.0 | 0.01 Other | | 1.824 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74798 ave 74798 max 74798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74798 Ave neighs/atom = 644.81 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 : 761005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761005 -200.4685 -200.4685 -20.794641 46.13466 6.5006708 -115.01925 -200.4685 0 761100 -200.47049 -200.47049 -0.79256326 -1.3058262 -0.56179795 -0.51006558 -200.47049 0 761200 -200.47051 -200.47051 -0.072197809 0.25879211 0.017982736 -0.49336827 -200.47051 0 761300 -200.47052 -200.47052 0.13533991 0.19475547 0.1111078 0.10015647 -200.47052 0 761400 -200.47052 -200.47052 0.0025937705 0.0083835058 0.016657639 -0.017259833 -200.47052 0 761500 -200.47052 -200.47052 -0.0023007586 -0.0097692503 -0.0053250057 0.0081919802 -200.47052 0 761600 -200.47052 -200.47052 0.0011942033 -0.0087020644 1.4812953e-05 0.012269861 -200.47052 0 761700 -200.47052 -200.47052 8.0679746e-05 -0.00029076591 6.2519028e-05 0.00047028612 -200.47052 0 761800 -200.47052 -200.47052 -1.2699923e-07 5.5430891e-06 -5.5601213e-06 -3.6396549e-07 -200.47052 0 761900 -200.47052 -200.47052 -4.9037121e-09 -1.2499852e-08 1.5174733e-09 -3.7287574e-09 -200.47052 0 761904 -200.47052 -200.47052 1.1152732e-08 -8.185798e-09 2.6558997e-08 1.5084997e-08 -200.47052 0 Loop time of 40.0391 on 1 procs for 899 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 = -200.468502768 -200.470517773 -200.470517773 Force two-norm initial, final = 0.510849 1.30662e-10 Force max component initial, final = 0.466121 1.07615e-10 Final line search alpha, max atom move = 1 1.07615e-10 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.336 | 36.336 | 36.336 | 0.0 | 90.75 Neigh | 1.266 | 1.266 | 1.266 | 0.0 | 3.16 Comm | 0.63693 | 0.63693 | 0.63693 | 0.0 | 1.59 Output | 0.0004859 | 0.0004859 | 0.0004859 | 0.0 | 0.00 Modify | 0.0022848 | 0.0022848 | 0.0022848 | 0.0 | 0.01 Other | | 1.798 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74850 ave 74850 max 74850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74850 Ave neighs/atom = 645.259 Neighbor list builds = 114 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 : 761904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761904 -200.52678 -200.52678 -18.585985 37.624162 10.399996 -103.78211 -200.52678 0 762000 -200.52841 -200.52841 -4.105253 -0.73571201 -3.6386037 -7.9414434 -200.52841 0 762100 -200.52846 -200.52846 1.3067704 1.6711499 2.5751056 -0.32594424 -200.52846 0 762200 -200.52846 -200.52846 0.86330752 0.36529999 0.90293035 1.3216922 -200.52846 0 762300 -200.52847 -200.52847 0.028164866 0.077119002 0.067052356 -0.05967676 -200.52847 0 762400 -200.52847 -200.52847 0.091059844 0.07370727 0.10859308 0.090879182 -200.52847 0 762500 -200.52847 -200.52847 0.18873886 0.21373011 0.082212959 0.27027351 -200.52847 0 762600 -200.52847 -200.52847 -0.035503833 -0.036957816 -0.034466997 -0.035086687 -200.52847 0 762700 -200.52847 -200.52847 0.0046863311 0.0042234838 0.004026521 0.0058089885 -200.52847 0 762800 -200.52847 -200.52847 -0.00031113654 -0.00094196474 -0.0010630046 0.0010715597 -200.52847 0 762900 -200.52847 -200.52847 1.1964621e-05 3.471953e-05 -2.8193148e-06 3.9936464e-06 -200.52847 0 763000 -200.52847 -200.52847 7.745908e-10 4.1511248e-08 1.2353101e-07 -1.6271848e-07 -200.52847 0 763100 -200.52847 -200.52847 -1.426677e-10 -3.7415387e-09 1.3458847e-09 1.9676509e-09 -200.52847 0 763149 -200.52847 -200.52847 1.7299029e-09 9.3551758e-10 3.9611521e-09 2.9303888e-10 -200.52847 0 Loop time of 56.8483 on 1 procs for 1245 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 = -200.526777501 -200.528468464 -200.528468464 Force two-norm initial, final = 0.456677 2.70038e-11 Force max component initial, final = 0.420493 1.60468e-11 Final line search alpha, max atom move = 1 1.60468e-11 Iterations, force evaluations = 1245 2490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.107 | 50.107 | 50.107 | 0.0 | 88.14 Neigh | 3.4443 | 3.4443 | 3.4443 | 0.0 | 6.06 Comm | 1.0934 | 1.0934 | 1.0934 | 0.0 | 1.92 Output | 0.00070333 | 0.00070333 | 0.00070333 | 0.0 | 0.00 Modify | 0.023555 | 0.023555 | 0.023555 | 0.0 | 0.04 Other | | 2.179 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74882 ave 74882 max 74882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74882 Ave neighs/atom = 645.534 Neighbor list builds = 281 Dangerous builds = 195 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 763149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763149 -200.57591 -200.57591 -15.757378 25.053314 14.548708 -86.874157 -200.57591 0 763200 -200.57698 -200.57698 0.11523916 -0.70000793 1.6116331 -0.56590767 -200.57698 0 763300 -200.5771 -200.5771 0.66911796 2.6299187 -0.42952615 -0.19303869 -200.5771 0 763400 -200.57711 -200.57711 -0.38971814 -0.26856012 -0.59928055 -0.30131373 -200.57711 0 763500 -200.57711 -200.57711 -0.08368568 -0.10688637 -0.11394044 -0.030230234 -200.57711 0 763600 -200.57711 -200.57711 -0.019105739 0.012049253 -0.029575705 -0.039790765 -200.57711 0 763700 -200.57711 -200.57711 -0.12986287 -0.14858513 -0.11688143 -0.12412203 -200.57711 0 763800 -200.57711 -200.57711 -0.031921898 0.024486097 -0.060534183 -0.059717609 -200.57711 0 763900 -200.57711 -200.57711 -0.0057168237 -0.020927633 -0.0060540636 0.0098312256 -200.57711 0 764000 -200.57711 -200.57711 4.4721277e-05 -0.00013471199 -0.00040644938 0.0006753252 -200.57711 0 764100 -200.57711 -200.57711 6.7191341e-08 -2.5527481e-06 -6.9448275e-08 2.8237704e-06 -200.57711 0 764200 -200.57711 -200.57711 -4.5526433e-08 -1.189133e-06 8.802648e-08 9.6452727e-07 -200.57711 0 764300 -200.57711 -200.57711 -2.5385297e-08 2.1063049e-09 -9.7500978e-08 1.9238782e-08 -200.57711 0 764400 -200.57711 -200.57711 -1.26451e-09 -1.0706892e-09 -5.5147808e-10 -2.1713626e-09 -200.57711 0 764465 -200.57711 -200.57711 -5.4517682e-10 -1.2724669e-09 -8.7606482e-10 5.1300125e-10 -200.57711 0 Loop time of 57.986 on 1 procs for 1316 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 = -200.575912259 -200.577113619 -200.577113619 Force two-norm initial, final = 0.377332 6.72094e-12 Force max component initial, final = 0.351923 5.15301e-12 Final line search alpha, max atom move = 1 5.15301e-12 Iterations, force evaluations = 1316 2632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.09 | 53.09 | 53.09 | 0.0 | 91.56 Neigh | 1.5517 | 1.5517 | 1.5517 | 0.0 | 2.68 Comm | 1.1138 | 1.1138 | 1.1138 | 0.0 | 1.92 Output | 0.02113 | 0.02113 | 0.02113 | 0.0 | 0.04 Modify | 0.023727 | 0.023727 | 0.023727 | 0.0 | 0.04 Other | | 2.186 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74878 ave 74878 max 74878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74878 Ave neighs/atom = 645.5 Neighbor list builds = 132 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 764465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764465 -200.6123 -200.6123 -11.72977 9.362323 19.09577 -63.647403 -200.6123 0 764500 -200.61289 -200.61289 -0.40374419 -0.70672247 -0.80190138 0.29739128 -200.61289 0 764600 -200.61294 -200.61294 0.90041419 2.4446621 0.24306422 0.013516279 -200.61294 0 764700 -200.61295 -200.61295 -0.61210694 -0.4754304 -0.61347978 -0.74741062 -200.61295 0 764800 -200.61296 -200.61296 0.76525152 1.246933 0.97150464 0.077316893 -200.61296 0 764900 -200.61296 -200.61296 -0.092910428 -0.075159081 -0.25494276 0.05137056 -200.61296 0 765000 -200.61296 -200.61296 -0.044740174 -0.12236142 0.031195069 -0.043054168 -200.61296 0 765100 -200.61296 -200.61296 -0.00050519575 -0.00086311604 -0.00040060394 -0.00025186727 -200.61296 0 765200 -200.61296 -200.61296 -0.00014327347 -0.00015891865 -0.00012701381 -0.00014388796 -200.61296 0 765284 -200.61296 -200.61296 1.325733e-09 2.2005351e-08 -1.6482918e-08 -1.5452341e-09 -200.61296 0 Loop time of 36.2624 on 1 procs for 819 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.612300639 -200.612958755 -200.612958755 Force two-norm initial, final = 0.276569 3.74017e-10 Force max component initial, final = 0.257794 9.8929e-11 Final line search alpha, max atom move = 0.5 4.94645e-11 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.987 | 32.987 | 32.987 | 0.0 | 90.97 Neigh | 1.1812 | 1.1812 | 1.1812 | 0.0 | 3.26 Comm | 0.60839 | 0.60839 | 0.60839 | 0.0 | 1.68 Output | 0.00044107 | 0.00044107 | 0.00044107 | 0.0 | 0.00 Modify | 0.022444 | 0.022444 | 0.022444 | 0.0 | 0.06 Other | | 1.463 | | | 4.04 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: 74882 ave 74882 max 74882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74882 Ave neighs/atom = 645.534 Neighbor list builds = 92 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 765284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765284 -200.63339 -200.63339 -6.8898685 -7.6836238 23.775774 -36.761755 -200.63339 0 765300 -200.63358 -200.63358 0.372492 0.66434116 -0.44624576 0.89938062 -200.63358 0 765400 -200.63362 -200.63362 0.093577282 0.26479109 0.1881068 -0.17216605 -200.63362 0 765500 -200.63362 -200.63362 -0.31189737 -0.04992034 -0.59399501 -0.29177676 -200.63362 0 765600 -200.63362 -200.63362 -0.018481232 -0.062479354 -0.00098923938 0.0080248964 -200.63362 0 765700 -200.63362 -200.63362 0.0016663465 -0.00082750359 0.0073366243 -0.0015100811 -200.63362 0 765800 -200.63362 -200.63362 6.8182989e-05 -0.00067772391 0.00068423624 0.00019803664 -200.63362 0 765900 -200.63362 -200.63362 -9.2872265e-06 3.2681602e-05 -6.6187912e-05 5.6446306e-06 -200.63362 0 766000 -200.63362 -200.63362 -1.0200572e-06 -1.118033e-06 -9.3082178e-07 -1.0113169e-06 -200.63362 0 766030 -200.63362 -200.63362 2.7045816e-10 -9.6973918e-09 7.3479595e-10 9.7739703e-09 -200.63362 0 Loop time of 32.4056 on 1 procs for 746 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.633393569 -200.633624618 -200.633624618 Force two-norm initial, final = 0.182499 9.06635e-10 Force max component initial, final = 0.148882 1.74991e-10 Final line search alpha, max atom move = 0.5 8.74953e-11 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.235 | 30.235 | 30.235 | 0.0 | 93.30 Neigh | 0.44143 | 0.44143 | 0.44143 | 0.0 | 1.36 Comm | 0.55618 | 0.55618 | 0.55618 | 0.0 | 1.72 Output | 0.00069356 | 0.00069356 | 0.00069356 | 0.0 | 0.00 Modify | 0.0018756 | 0.0018756 | 0.0018756 | 0.0 | 0.01 Other | | 1.171 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74870 ave 74870 max 74870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74870 Ave neighs/atom = 645.431 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 : 766030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766030 -200.63828 -200.63828 -1.5102597 -24.654207 28.087461 -7.9640326 -200.63828 0 766100 -200.63831 -200.63831 -0.63466461 -0.56257307 -0.33681901 -1.0046017 -200.63831 0 766200 -200.63831 -200.63831 0.036330074 0.076282927 0.097109173 -0.064401878 -200.63831 0 766300 -200.63831 -200.63831 0.03477609 0.057660622 0.046251803 0.00041584448 -200.63831 0 766400 -200.63831 -200.63831 -0.0024326022 -0.010883007 0.019691243 -0.016106043 -200.63831 0 766437 -200.63831 -200.63831 0.0060532021 0.0062564026 0.0062898948 0.0056133089 -200.63831 0 Loop time of 17.5424 on 1 procs for 407 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 = -200.638275804 -200.638313172 -200.638313172 Force two-norm initial, final = 0.155012 4.38822e-05 Force max component initial, final = 0.113744 2.54672e-05 Final line search alpha, max atom move = 1 2.54672e-05 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.321 | 16.321 | 16.321 | 0.0 | 93.04 Neigh | 0.19992 | 0.19992 | 0.19992 | 0.0 | 1.14 Comm | 0.28393 | 0.28393 | 0.28393 | 0.0 | 1.62 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.00 Modify | 0.00098729 | 0.00098729 | 0.00098729 | 0.0 | 0.01 Other | | 0.7363 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74874 ave 74874 max 74874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74874 Ave neighs/atom = 645.466 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 766437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766437 -200.6279 -200.6279 3.4808359 -40.134223 31.311755 19.264976 -200.6279 0 766500 -200.628 -200.628 0.44210195 -0.032265575 0.87974618 0.47882523 -200.628 0 766600 -200.628 -200.628 -0.026793933 0.61520626 -0.4904799 -0.20510816 -200.628 0 766700 -200.628 -200.628 -0.044743406 -0.18176738 -0.056449683 0.10398684 -200.628 0 766800 -200.628 -200.628 0.21899368 0.19154577 0.019463974 0.44597131 -200.628 0 766900 -200.628 -200.628 0.014801247 0.027258351 0.0029037931 0.014241597 -200.628 0 767000 -200.628 -200.628 0.027782257 0.04872827 0.0061639202 0.028454582 -200.628 0 767100 -200.628 -200.628 0.012231601 0.014509553 0.020850073 0.0013351773 -200.628 0 767200 -200.628 -200.628 -2.1072917e-05 -0.00025581833 0.00036462186 -0.00017202228 -200.628 0 767300 -200.628 -200.628 -7.5601773e-06 -7.8659031e-06 -6.0423525e-06 -8.7722762e-06 -200.628 0 767400 -200.628 -200.628 -1.5792225e-07 -1.8606767e-07 -1.6502843e-07 -1.2267066e-07 -200.628 0 767419 -200.628 -200.628 3.3838409e-09 1.9061775e-09 3.4255692e-09 4.819776e-09 -200.628 0 Loop time of 41.7042 on 1 procs for 982 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 = -200.627904634 -200.628004825 -200.628004825 Force two-norm initial, final = 0.221013 4.3782e-11 Force max component initial, final = 0.162527 1.95172e-11 Final line search alpha, max atom move = 1 1.95172e-11 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.658 | 38.658 | 38.658 | 0.0 | 92.69 Neigh | 0.37395 | 0.37395 | 0.37395 | 0.0 | 0.90 Comm | 0.65952 | 0.65952 | 0.65952 | 0.0 | 1.58 Output | 0.00055122 | 0.00055122 | 0.00055122 | 0.0 | 0.00 Modify | 0.043229 | 0.043229 | 0.043229 | 0.0 | 0.10 Other | | 1.969 | | | 4.72 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: 74814 ave 74814 max 74814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74814 Ave neighs/atom = 644.948 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 : 767419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767419 -200.60487 -200.60487 7.5775158 -51.98464 33.021105 41.696082 -200.60487 0 767500 -200.60519 -200.60519 0.29647581 -0.61890058 -0.28431066 1.7926387 -200.60519 0 767600 -200.6052 -200.6052 0.061317387 -0.018698961 0.063856414 0.13879471 -200.6052 0 767700 -200.6052 -200.6052 -0.081356442 0.11062473 -0.27507187 -0.079622189 -200.6052 0 767800 -200.6052 -200.6052 0.1335438 0.3673902 0.36902367 -0.33578246 -200.6052 0 767900 -200.6052 -200.6052 -0.0006958762 -0.00043082986 -0.00092936498 -0.00072743377 -200.6052 0 768000 -200.6052 -200.6052 0.00025255546 0.00025565573 0.00033874935 0.00016326131 -200.6052 0 768064 -200.6052 -200.6052 1.909582e-06 1.6112843e-05 -6.3068766e-06 -4.0772205e-06 -200.6052 0 Loop time of 26.3889 on 1 procs for 645 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.604871131 -200.605198538 -200.605198538 Force two-norm initial, final = 0.303091 7.4026e-08 Force max component initial, final = 0.210523 6.5278e-08 Final line search alpha, max atom move = 1 6.5278e-08 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.622 | 24.622 | 24.622 | 0.0 | 93.30 Neigh | 0.48099 | 0.48099 | 0.48099 | 0.0 | 1.82 Comm | 0.36805 | 0.36805 | 0.36805 | 0.0 | 1.39 Output | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.00 Modify | 0.021873 | 0.021873 | 0.021873 | 0.0 | 0.08 Other | | 0.896 | | | 3.40 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: 74778 ave 74778 max 74778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74778 Ave neighs/atom = 644.638 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 : 768064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768064 -200.57281 -200.57281 10.700701 -59.882674 33.316327 58.668452 -200.57281 0 768100 -200.57337 -200.57337 0.48266692 0.99319007 5.5938171 -5.1390064 -200.57337 0 768200 -200.5734 -200.5734 0.18252013 0.02670655 0.18629219 0.33456165 -200.5734 0 768300 -200.5734 -200.5734 -0.088521885 -0.12647115 -0.00040415343 -0.13869035 -200.5734 0 768400 -200.5734 -200.5734 0.011628914 0.12572883 0.09134928 -0.18219137 -200.5734 0 768500 -200.5734 -200.5734 0.0031325953 0.033545303 -0.010034501 -0.014113016 -200.5734 0 768600 -200.5734 -200.5734 0.020251852 0.018371342 -0.0068430262 0.049227241 -200.5734 0 768668 -200.5734 -200.5734 -0.010420037 -0.0032024308 -0.014569572 -0.013488108 -200.5734 0 Loop time of 24.8992 on 1 procs for 604 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.572814175 -200.573401736 -200.573401736 Force two-norm initial, final = 0.368361 8.48545e-05 Force max component initial, final = 0.242524 5.89988e-05 Final line search alpha, max atom move = 1 5.89988e-05 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.908 | 22.908 | 22.908 | 0.0 | 92.00 Neigh | 0.59306 | 0.59306 | 0.59306 | 0.0 | 2.38 Comm | 0.37739 | 0.37739 | 0.37739 | 0.0 | 1.52 Output | 0.00035977 | 0.00035977 | 0.00035977 | 0.0 | 0.00 Modify | 0.0014529 | 0.0014529 | 0.0014529 | 0.0 | 0.01 Other | | 1.019 | | | 4.09 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: 74730 ave 74730 max 74730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74730 Ave neighs/atom = 644.224 Neighbor list builds = 53 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 768668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768668 -200.53578 -200.53578 12.386193 -62.730873 31.944869 67.944582 -200.53578 0 768700 -200.53644 -200.53644 1.4254942 -4.9187442 4.3956179 4.7996089 -200.53644 0 768800 -200.53654 -200.53654 -0.1765184 -0.57584604 0.33757455 -0.2912837 -200.53654 0 768900 -200.53654 -200.53654 0.36843958 0.47237632 0.25914054 0.37380189 -200.53654 0 769000 -200.53654 -200.53654 0.20589311 0.046258857 0.12682174 0.44459875 -200.53654 0 769100 -200.53654 -200.53654 0.00053910787 0.00090781082 0.0079992763 -0.0072897635 -200.53654 0 769200 -200.53654 -200.53654 -0.0084465684 -0.018170436 -0.00039819944 -0.0067710699 -200.53654 0 769300 -200.53654 -200.53654 0.00064940258 -0.0016317306 0.0024894554 0.0010904829 -200.53654 0 769400 -200.53654 -200.53654 0.00024896847 -0.00015716931 -0.0002809001 0.0011849748 -200.53654 0 769500 -200.53654 -200.53654 -9.7907503e-05 -0.0004115241 -0.00080226154 0.00092006312 -200.53654 0 769550 -200.53654 -200.53654 0.00029862646 0.00065163918 -0.00027198378 0.00051622399 -200.53654 0 Loop time of 36.7697 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 = -200.535779965 -200.536540249 -200.536540249 Force two-norm initial, final = 0.400012 4.13987e-06 Force max component initial, final = 0.275201 2.64063e-06 Final line search alpha, max atom move = 1 2.64063e-06 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.311 | 33.311 | 33.311 | 0.0 | 90.59 Neigh | 1.202 | 1.202 | 1.202 | 0.0 | 3.27 Comm | 0.54795 | 0.54795 | 0.54795 | 0.0 | 1.49 Output | 0.00048304 | 0.00048304 | 0.00048304 | 0.0 | 0.00 Modify | 0.0021472 | 0.0021472 | 0.0021472 | 0.0 | 0.01 Other | | 1.706 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74706 ave 74706 max 74706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74706 Ave neighs/atom = 644.017 Neighbor list builds = 102 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 : 769550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769550 -200.49757 -200.49757 12.863001 -61.623129 29.062105 71.150027 -200.49757 0 769600 -200.49834 -200.49834 2.1152098 -1.3889539 -3.8119421 11.546525 -200.49834 0 769700 -200.49837 -200.49837 0.19883508 -0.31423512 1.3615716 -0.45083124 -200.49837 0 769800 -200.49837 -200.49837 0.53889674 0.84185691 0.32933268 0.44550062 -200.49837 0 769900 -200.49837 -200.49837 -0.035798306 0.005051284 -0.15347309 0.041026883 -200.49837 0 770000 -200.49837 -200.49837 0.004417814 -0.0085264755 0.026031942 -0.0042520243 -200.49837 0 770100 -200.49837 -200.49837 -0.007889539 -0.0230512 -0.010921397 0.010303979 -200.49837 0 770200 -200.49837 -200.49837 0.0066162715 0.0032925547 0.045594931 -0.029038671 -200.49837 0 770300 -200.49837 -200.49837 0.00030740038 -0.0019594664 -0.00052417739 0.0034058449 -200.49837 0 770400 -200.49837 -200.49837 0.00011588354 -0.0067727706 0.00047214354 0.0066482777 -200.49837 0 770500 -200.49837 -200.49837 -1.6732888e-06 -0.0023341802 -0.00019248438 0.0025216447 -200.49837 0 770540 -200.49837 -200.49837 -0.0022033763 -0.0020848886 -0.0029079541 -0.0016172862 -200.49837 0 Loop time of 40.5829 on 1 procs for 990 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.49757182 -200.498371326 -200.498371326 Force two-norm initial, final = 0.40303 2.08877e-05 Force max component initial, final = 0.288216 1.17787e-05 Final line search alpha, max atom move = 1 1.17787e-05 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.769 | 37.769 | 37.769 | 0.0 | 93.07 Neigh | 0.58639 | 0.58639 | 0.58639 | 0.0 | 1.44 Comm | 0.59867 | 0.59867 | 0.59867 | 0.0 | 1.48 Output | 0.00053239 | 0.00053239 | 0.00053239 | 0.0 | 0.00 Modify | 0.02279 | 0.02279 | 0.02279 | 0.0 | 0.06 Other | | 1.605 | | | 3.96 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: 74498 ave 74498 max 74498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74498 Ave neighs/atom = 642.224 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 : 770540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770540 -200.4615 -200.4615 12.360421 -56.115085 25.261576 67.934773 -200.4615 0 770600 -200.46217 -200.46217 1.2050457 -0.24213125 2.1222427 1.7350257 -200.46217 0 770700 -200.46221 -200.46221 0.12568279 0.11561147 0.32115594 -0.059719051 -200.46221 0 770800 -200.46221 -200.46221 0.016290541 0.040611633 0.031689527 -0.023429536 -200.46221 0 770900 -200.46221 -200.46221 0.0016906494 -0.0029869326 -0.018409669 0.02646855 -200.46221 0 771000 -200.46221 -200.46221 0.056109817 -0.021664717 0.084800777 0.10519339 -200.46221 0 771100 -200.46221 -200.46221 -0.11927786 -0.073384256 -0.13627824 -0.1481711 -200.46221 0 771200 -200.46221 -200.46221 -0.072736355 -0.074515606 -0.094849139 -0.048844321 -200.46221 0 771300 -200.46221 -200.46221 -0.014743212 -0.031205703 -0.023021556 0.0099976225 -200.46221 0 771400 -200.46221 -200.46221 0.0093815472 0.0025427706 0.0042746399 0.021327231 -200.46221 0 771500 -200.46221 -200.46221 0.027775288 0.033194071 0.04428561 0.0058461817 -200.46221 0 771600 -200.46221 -200.46221 0.01886279 0.019742398 0.012896426 0.023949546 -200.46221 0 771700 -200.46221 -200.46221 0.0030966966 0.0020829094 0.0037594645 0.0034477159 -200.46221 0 771800 -200.46221 -200.46221 0.0047166576 0.0066202025 0.0037610305 0.0037687398 -200.46221 0 771844 -200.46221 -200.46221 0.0028160116 0.0061414637 0.0014236833 0.00088288794 -200.46221 0 Loop time of 53.6148 on 1 procs for 1304 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.461502166 -200.462210844 -200.462210844 Force two-norm initial, final = 0.375198 2.61221e-05 Force max component initial, final = 0.275225 2.48913e-05 Final line search alpha, max atom move = 1 2.48913e-05 Iterations, force evaluations = 1304 2608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.582 | 49.582 | 49.582 | 0.0 | 92.48 Neigh | 0.99114 | 0.99114 | 0.99114 | 0.0 | 1.85 Comm | 0.84955 | 0.84955 | 0.84955 | 0.0 | 1.58 Output | 0.00069714 | 0.00069714 | 0.00069714 | 0.0 | 0.00 Modify | 0.023555 | 0.023555 | 0.023555 | 0.0 | 0.04 Other | | 2.168 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74310 ave 74310 max 74310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74310 Ave neighs/atom = 640.603 Neighbor list builds = 87 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 771844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771844 -200.43024 -200.43024 10.63968 -47.780049 20.727633 58.971455 -200.43024 0 771900 -200.43074 -200.43074 -1.0188311 -1.4348522 -0.93909835 -0.68254291 -200.43074 0 772000 -200.43077 -200.43077 -0.99883458 -2.7815471 -0.85554142 0.64058482 -200.43077 0 772100 -200.43077 -200.43077 -0.03977358 0.43964689 -0.27141507 -0.28755256 -200.43077 0 772200 -200.43077 -200.43077 -0.009738781 -0.093927477 0.13626387 -0.071552733 -200.43077 0 772300 -200.43077 -200.43077 0.008337721 0.010088252 0.019154951 -0.0042300403 -200.43077 0 772400 -200.43077 -200.43077 -0.0099391773 -0.01115736 -0.010424799 -0.0082353727 -200.43077 0 772500 -200.43077 -200.43077 0.0047569281 0.0050006924 0.0038453248 0.005424767 -200.43077 0 772554 -200.43077 -200.43077 1.2349302e-06 7.6605631e-07 -1.4187777e-07 3.080612e-06 -200.43077 0 Loop time of 29.5431 on 1 procs for 710 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.430242823 -200.430773342 -200.430773342 Force two-norm initial, final = 0.322162 6.9105e-07 Force max component initial, final = 0.238938 1.69681e-07 Final line search alpha, max atom move = 0.5 8.48406e-08 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.031 | 27.031 | 27.031 | 0.0 | 91.50 Neigh | 0.84293 | 0.84293 | 0.84293 | 0.0 | 2.85 Comm | 0.38355 | 0.38355 | 0.38355 | 0.0 | 1.30 Output | 0.00041771 | 0.00041771 | 0.00041771 | 0.0 | 0.00 Modify | 0.00172 | 0.00172 | 0.00172 | 0.0 | 0.01 Other | | 1.283 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74286 ave 74286 max 74286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74286 Ave neighs/atom = 640.397 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 : 772554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772554 -200.40581 -200.40581 8.3568594 -36.92856 15.478564 46.520575 -200.40581 0 772600 -200.40611 -200.40611 0.35047928 -2.6918387 -1.0608836 4.8041602 -200.40611 0 772700 -200.40613 -200.40613 0.12429045 0.11686437 -0.98650113 1.2425081 -200.40613 0 772800 -200.40613 -200.40613 0.23514908 0.049228838 0.25850253 0.39771587 -200.40613 0 772900 -200.40613 -200.40613 0.29705223 0.20966014 0.47125703 0.21023951 -200.40613 0 773000 -200.40613 -200.40613 0.038692731 0.11378081 0.051903745 -0.049606368 -200.40613 0 773100 -200.40613 -200.40613 0.011327019 -0.03778814 -0.0081855905 0.079954786 -200.40613 0 773200 -200.40613 -200.40613 0.073586705 0.079422473 0.03763933 0.10369831 -200.40613 0 773300 -200.40613 -200.40613 -0.007820747 -0.0042133215 0.0036785185 -0.022927438 -200.40613 0 773400 -200.40613 -200.40613 0.00082869261 0.0020561919 -0.00083934638 0.0012692323 -200.40613 0 773500 -200.40613 -200.40613 -0.00021582713 -0.00066831148 -0.00019510783 0.00021593791 -200.40613 0 773600 -200.40613 -200.40613 -1.7982696e-05 -2.6635909e-05 -1.0901572e-05 -1.6410608e-05 -200.40613 0 773622 -200.40613 -200.40613 2.009497e-09 -5.9141161e-08 7.5645075e-08 -1.0475423e-08 -200.40613 0 Loop time of 43.7596 on 1 procs for 1068 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.405805722 -200.40612989 -200.40612989 Force two-norm initial, final = 0.251379 1.77489e-08 Force max component initial, final = 0.188507 5.66645e-09 Final line search alpha, max atom move = 0.5 2.83323e-09 Iterations, force evaluations = 1068 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.824 | 40.824 | 40.824 | 0.0 | 93.29 Neigh | 0.57106 | 0.57106 | 0.57106 | 0.0 | 1.30 Comm | 0.72085 | 0.72085 | 0.72085 | 0.0 | 1.65 Output | 0.00060201 | 0.00060201 | 0.00060201 | 0.0 | 0.00 Modify | 0.039171 | 0.039171 | 0.039171 | 0.0 | 0.09 Other | | 1.604 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74486 ave 74486 max 74486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74486 Ave neighs/atom = 642.121 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 : 773622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773622 -200.3896 -200.3896 5.4677023 -24.108398 10.036849 30.474656 -200.3896 0 773700 -200.38974 -200.38974 -0.45534505 -0.88379681 -0.13936035 -0.34287798 -200.38974 0 773800 -200.38975 -200.38975 -0.12152601 -0.092364449 -0.28265831 0.010444732 -200.38975 0 773900 -200.38975 -200.38975 -0.080339984 0.2833655 0.014861384 -0.53924684 -200.38975 0 774000 -200.38975 -200.38975 -0.062941474 0.20106777 -0.014586943 -0.37530525 -200.38975 0 774100 -200.38975 -200.38975 -0.0035440405 -0.0028981796 -0.0031731391 -0.0045608029 -200.38975 0 774200 -200.38975 -200.38975 -0.00092708983 -0.000789869 -0.00084055538 -0.0011508451 -200.38975 0 774222 -200.38975 -200.38975 -0.00013010945 -0.00033274282 -0.00035635679 0.00029877127 -200.38975 0 Loop time of 24.6922 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 = -200.38960377 -200.389747095 -200.389747095 Force two-norm initial, final = 0.164454 2.93996e-06 Force max component initial, final = 0.123497 1.4441e-06 Final line search alpha, max atom move = 1 1.4441e-06 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.83 | 22.83 | 22.83 | 0.0 | 92.46 Neigh | 0.42555 | 0.42555 | 0.42555 | 0.0 | 1.72 Comm | 0.41967 | 0.41967 | 0.41967 | 0.0 | 1.70 Output | 0.00033188 | 0.00033188 | 0.00033188 | 0.0 | 0.00 Modify | 0.0014153 | 0.0014153 | 0.0014153 | 0.0 | 0.01 Other | | 1.015 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9394 ave 9394 max 9394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74378 ave 74378 max 74378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74378 Ave neighs/atom = 641.19 Neighbor list builds = 34 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 774222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774222 -200.38248 -200.38248 2.4334683 -10.56814 4.31328 13.555265 -200.38248 0 774300 -200.38251 -200.38251 -0.11539251 0.28409133 -0.73199062 0.10172175 -200.38251 0 774400 -200.38251 -200.38251 0.18988171 0.28310076 0.1620323 0.12451208 -200.38251 0 774500 -200.38251 -200.38251 -0.009824876 -0.031647455 -0.026035972 0.028208799 -200.38251 0 774600 -200.38251 -200.38251 -0.0023177576 -0.0032108969 -0.0002740177 -0.0034683581 -200.38251 0 774700 -200.38251 -200.38251 2.2826067e-06 -5.1994676e-05 -3.2641877e-05 9.1484372e-05 -200.38251 0 774800 -200.38251 -200.38251 1.2330225e-07 -4.677659e-07 1.3766617e-06 -5.3898908e-07 -200.38251 0 774900 -200.38251 -200.38251 3.0274202e-08 4.6822316e-08 1.2269734e-08 3.1730555e-08 -200.38251 0 775000 -200.38251 -200.38251 2.2773396e-10 8.2497404e-09 -3.472112e-08 2.7154581e-08 -200.38251 0 775100 -200.38251 -200.38251 5.5803411e-12 -2.9528812e-10 8.1471638e-10 -5.0268724e-10 -200.38251 0 775118 -200.38251 -200.38251 1.911538e-09 -1.4674151e-09 3.3733158e-09 3.8287135e-09 -200.38251 0 Loop time of 36.3632 on 1 procs for 896 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.382483496 -200.382514573 -200.382514573 Force two-norm initial, final = 0.0727046 2.185e-11 Force max component initial, final = 0.054935 1.55161e-11 Final line search alpha, max atom move = 1 1.55161e-11 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.264 | 34.264 | 34.264 | 0.0 | 94.23 Neigh | 0.20217 | 0.20217 | 0.20217 | 0.0 | 0.56 Comm | 0.43275 | 0.43275 | 0.43275 | 0.0 | 1.19 Output | 0.00048494 | 0.00048494 | 0.00048494 | 0.0 | 0.00 Modify | 0.0021122 | 0.0021122 | 0.0021122 | 0.0 | 0.01 Other | | 1.461 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74398 ave 74398 max 74398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74398 Ave neighs/atom = 641.362 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 775118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775118 -200.3848 -200.3848 -0.97150338 3.0827346 -1.4565879 -4.5406569 -200.3848 0 775200 -200.3848 -200.3848 0.19534675 0.35461041 0.20242481 0.029005021 -200.3848 0 775300 -200.3848 -200.3848 0.064900631 0.082600291 0.11352355 -0.0014219442 -200.3848 0 775400 -200.3848 -200.3848 -0.097176747 -0.0042581467 -0.097221495 -0.1900506 -200.3848 0 775500 -200.3848 -200.3848 0.0066842117 -0.0063065697 -0.0023666203 0.028725825 -200.3848 0 775600 -200.3848 -200.3848 -0.00075871782 0.012763428 0.01909886 -0.034138442 -200.3848 0 775700 -200.3848 -200.3848 0.0075425983 0.007031617 -0.0065706071 0.022166785 -200.3848 0 775800 -200.3848 -200.3848 -0.0017949676 -0.0020851671 -0.00066994059 -0.0026297952 -200.3848 0 775900 -200.3848 -200.3848 9.7917156e-07 9.4697647e-07 -7.3350559e-06 9.3255941e-06 -200.3848 0 775976 -200.3848 -200.3848 1.386764e-06 -2.8093574e-06 6.7975296e-07 6.2898964e-06 -200.3848 0 Loop time of 34.7361 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 = -200.384796487 -200.384802939 -200.384802939 Force two-norm initial, final = 0.0235764 2.80786e-08 Force max component initial, final = 0.0184022 2.54916e-08 Final line search alpha, max atom move = 1 2.54916e-08 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.841 | 32.841 | 32.841 | 0.0 | 94.54 Neigh | 0.048598 | 0.048598 | 0.048598 | 0.0 | 0.14 Comm | 0.54885 | 0.54885 | 0.54885 | 0.0 | 1.58 Output | 0.00044513 | 0.00044513 | 0.00044513 | 0.0 | 0.00 Modify | 0.0019672 | 0.0019672 | 0.0019672 | 0.0 | 0.01 Other | | 1.295 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74418 ave 74418 max 74418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74418 Ave neighs/atom = 641.534 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 775976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775976 -200.39643 -200.39643 -3.7480092 17.022679 -6.921579 -21.345127 -200.39643 0 776000 -200.39649 -200.39649 -1.0346514 -1.3890268 -0.34102141 -1.3739059 -200.39649 0 776100 -200.3965 -200.3965 -0.18899772 0.01227001 -0.29190922 -0.28735393 -200.3965 0 776200 -200.3965 -200.3965 0.051326278 0.099863303 0.13487105 -0.080755517 -200.3965 0 776300 -200.3965 -200.3965 -0.13114115 0.025178629 -0.035142713 -0.38345937 -200.3965 0 776400 -200.3965 -200.3965 -0.059430845 -0.031422073 -0.020157209 -0.12671325 -200.3965 0 776500 -200.3965 -200.3965 6.7633971e-05 0.0024551633 0.0020736924 -0.0043259538 -200.3965 0 776600 -200.3965 -200.3965 0.001043706 0.0012027205 0.0012572776 0.00067112006 -200.3965 0 776700 -200.3965 -200.3965 9.4887756e-08 6.1330922e-08 -8.8071729e-08 3.1140408e-07 -200.3965 0 776720 -200.3965 -200.3965 -1.0095971e-06 -9.9738906e-07 -1.0227154e-06 -1.008687e-06 -200.3965 0 Loop time of 30.2963 on 1 procs for 744 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.396426972 -200.396499822 -200.396499822 Force two-norm initial, final = 0.11545 2.30736e-08 Force max component initial, final = 0.0865059 4.66324e-09 Final line search alpha, max atom move = 0.5 2.33162e-09 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.246 | 28.246 | 28.246 | 0.0 | 93.23 Neigh | 0.27474 | 0.27474 | 0.27474 | 0.0 | 0.91 Comm | 0.53158 | 0.53158 | 0.53158 | 0.0 | 1.75 Output | 0.00042319 | 0.00042319 | 0.00042319 | 0.0 | 0.00 Modify | 0.0017288 | 0.0017288 | 0.0017288 | 0.0 | 0.01 Other | | 1.241 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74394 ave 74394 max 74394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74394 Ave neighs/atom = 641.328 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 : 776720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776720 -200.41675 -200.41675 -6.8918506 29.617952 -12.366455 -37.927049 -200.41675 0 776800 -200.41696 -200.41696 -1.3628248 -2.7292201 -0.88951484 -0.46973955 -200.41696 0 776900 -200.41697 -200.41697 -0.028270388 -0.13566192 -0.62003726 0.67088802 -200.41697 0 777000 -200.41697 -200.41697 0.022134982 -0.24851664 0.37178648 -0.056864894 -200.41697 0 777100 -200.41697 -200.41697 -0.067138411 0.070665573 -0.15053713 -0.12154368 -200.41697 0 777200 -200.41697 -200.41697 -0.10821479 -0.1012627 -0.11218801 -0.11119366 -200.41697 0 777300 -200.41697 -200.41697 -0.00083018661 0.021577146 0.043054052 -0.067121758 -200.41697 0 777400 -200.41697 -200.41697 0.0022654658 0.022327434 -0.0011610225 -0.014370014 -200.41697 0 777500 -200.41697 -200.41697 -0.0066056932 0.0062068626 -0.012669069 -0.013354873 -200.41697 0 777600 -200.41697 -200.41697 0.00066049586 -0.0091929671 0.0030507605 0.0081236941 -200.41697 0 777700 -200.41697 -200.41697 -0.0076780719 -0.013166923 -0.0045039542 -0.0053633389 -200.41697 0 777800 -200.41697 -200.41697 0.00053759476 0.0017189976 -0.0001434349 3.7221588e-05 -200.41697 0 777900 -200.41697 -200.41697 0.0024503239 0.00094575391 0.0032075932 0.0031976246 -200.41697 0 777903 -200.41697 -200.41697 -0.00052751969 -0.0014838069 -0.0013297093 0.001230957 -200.41697 0 Loop time of 48.2611 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 = -200.416752774 -200.416971732 -200.416971732 Force two-norm initial, final = 0.203529 9.64465e-06 Force max component initial, final = 0.153702 6.01193e-06 Final line search alpha, max atom move = 1 6.01193e-06 Iterations, force evaluations = 1183 2366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.164 | 45.164 | 45.164 | 0.0 | 93.58 Neigh | 0.58379 | 0.58379 | 0.58379 | 0.0 | 1.21 Comm | 0.74421 | 0.74421 | 0.74421 | 0.0 | 1.54 Output | 0.00064921 | 0.00064921 | 0.00064921 | 0.0 | 0.00 Modify | 0.043565 | 0.043565 | 0.043565 | 0.0 | 0.09 Other | | 1.725 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9371 ave 9371 max 9371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74518 ave 74518 max 74518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74518 Ave neighs/atom = 642.397 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 777903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777903 -200.44467 -200.44467 -9.3330005 41.047902 -17.64763 -51.399274 -200.44467 0 778000 -200.44507 -200.44507 -0.16022932 -0.48208484 -0.34618981 0.34758668 -200.44507 0 778100 -200.44508 -200.44508 -0.098415234 0.18380131 -0.48334052 0.0042935137 -200.44508 0 778200 -200.44508 -200.44508 -0.13639729 -0.23322744 -0.20827848 0.032314056 -200.44508 0 778300 -200.44508 -200.44508 0.16083076 0.083326226 0.027884585 0.37128146 -200.44508 0 778400 -200.44508 -200.44508 0.0042721583 0.021969932 0.051494931 -0.060648388 -200.44508 0 778500 -200.44508 -200.44508 0.0019544938 0.00016269346 -0.00023378286 0.0059345709 -200.44508 0 778600 -200.44508 -200.44508 -0.00062432568 -0.00080637758 -0.0018508741 0.00078427462 -200.44508 0 778700 -200.44508 -200.44508 -7.6467605e-06 -1.0967929e-05 -1.1344846e-05 -6.2750602e-07 -200.44508 0 778800 -200.44508 -200.44508 6.5537462e-09 -8.669899e-08 1.2765569e-07 -2.1295465e-08 -200.44508 0 778891 -200.44508 -200.44508 9.2715263e-09 1.2594277e-08 6.7437207e-09 8.4765813e-09 -200.44508 0 Loop time of 40.4127 on 1 procs for 988 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.44466889 -200.445079649 -200.445079649 Force two-norm initial, final = 0.278919 6.94187e-11 Force max component initial, final = 0.208285 5.10202e-11 Final line search alpha, max atom move = 1 5.10202e-11 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.401 | 37.401 | 37.401 | 0.0 | 92.55 Neigh | 0.63854 | 0.63854 | 0.63854 | 0.0 | 1.58 Comm | 0.66723 | 0.66723 | 0.66723 | 0.0 | 1.65 Output | 0.0004735 | 0.0004735 | 0.0004735 | 0.0 | 0.00 Modify | 0.00231 | 0.00231 | 0.00231 | 0.0 | 0.01 Other | | 1.703 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74342 ave 74342 max 74342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74342 Ave neighs/atom = 640.879 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 : 778891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778891 -200.47846 -200.47846 -11.175896 50.347344 -22.262086 -61.612946 -200.47846 0 778900 -200.47886 -200.47886 -8.3323925 -14.87089 -1.6807285 -8.4455591 -200.47886 0 779000 -200.47905 -200.47905 -0.81114338 0.80657598 -4.2956515 1.0556454 -200.47905 0 779100 -200.47906 -200.47906 -0.28325877 -0.66557487 -0.76554467 0.58134323 -200.47906 0 779200 -200.47906 -200.47906 -0.3406986 -0.33178579 -0.26504583 -0.42526418 -200.47906 0 779300 -200.47906 -200.47906 0.26496133 0.21658729 0.19418229 0.38411441 -200.47906 0 779400 -200.47906 -200.47906 0.055433387 0.092838795 0.096766821 -0.023305454 -200.47906 0 779500 -200.47906 -200.47906 0.054974428 0.038297891 0.037848345 0.08877705 -200.47906 0 779600 -200.47906 -200.47906 -0.00045477349 0.050320998 0.011518915 -0.063204233 -200.47906 0 779700 -200.47906 -200.47906 -0.00031616174 0.0073599717 0.0072745315 -0.015582988 -200.47906 0 779800 -200.47906 -200.47906 0.0013398288 0.0015530758 0.0044915872 -0.0020251766 -200.47906 0 779900 -200.47906 -200.47906 -0.0012422856 0.0013078683 -0.0013241145 -0.0037106107 -200.47906 0 780000 -200.47906 -200.47906 -0.00010638602 -1.4113504e-05 -0.0002065927 -9.8451845e-05 -200.47906 0 780100 -200.47906 -200.47906 -7.3409237e-05 1.5475203e-05 -0.00030651206 7.0809146e-05 -200.47906 0 780175 -200.47906 -200.47906 7.3805505e-05 0.00015147608 -9.138301e-05 0.00016132345 -200.47906 0 Loop time of 53.0956 on 1 procs for 1284 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.478461855 -200.479064762 -200.479064762 Force two-norm initial, final = 0.338286 1.42366e-06 Force max component initial, final = 0.249651 6.53754e-07 Final line search alpha, max atom move = 1 6.53754e-07 Iterations, force evaluations = 1284 2568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.181 | 49.181 | 49.181 | 0.0 | 92.63 Neigh | 1.2945 | 1.2945 | 1.2945 | 0.0 | 2.44 Comm | 0.84599 | 0.84599 | 0.84599 | 0.0 | 1.59 Output | 0.017071 | 0.017071 | 0.017071 | 0.0 | 0.03 Modify | 0.02342 | 0.02342 | 0.02342 | 0.0 | 0.04 Other | | 1.734 | | | 3.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74518 ave 74518 max 74518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74518 Ave neighs/atom = 642.397 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 : 780175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780175 -200.51582 -200.51582 -12.408248 56.799738 -26.369972 -67.65451 -200.51582 0 780200 -200.51649 -200.51649 1.6905525 -3.8070869 13.965472 -5.0867278 -200.51649 0 780300 -200.51656 -200.51656 0.90266071 -0.32306882 1.0813519 1.949699 -200.51656 0 780400 -200.51657 -200.51657 0.036861752 0.26569019 0.025606035 -0.18071097 -200.51657 0 780500 -200.51657 -200.51657 0.17844944 0.1919849 0.045625169 0.29773824 -200.51657 0 780600 -200.51657 -200.51657 -0.0053916954 -0.0094405474 -0.026193486 0.019458947 -200.51657 0 780700 -200.51657 -200.51657 -0.039853692 -0.010844677 -0.047755468 -0.060960932 -200.51657 0 780800 -200.51657 -200.51657 0.00095833202 0.019433159 0.0040638242 -0.020621987 -200.51657 0 780900 -200.51657 -200.51657 0.024121203 -0.0063739466 -0.039050094 0.11778765 -200.51657 0 781000 -200.51657 -200.51657 -0.003078621 -0.01850783 -0.01057168 0.019843648 -200.51657 0 781100 -200.51657 -200.51657 -0.0048841014 -0.0016960135 0.0033768753 -0.016333166 -200.51657 0 781200 -200.51657 -200.51657 0.0048274994 0.0057558604 0.002169052 0.0065575857 -200.51657 0 781300 -200.51657 -200.51657 -0.0007284054 -0.00068886557 -0.00072058834 -0.0007757623 -200.51657 0 781400 -200.51657 -200.51657 -1.8081371e-05 -2.3332656e-05 -1.426393e-05 -1.6647527e-05 -200.51657 0 781500 -200.51657 -200.51657 9.3779404e-10 -2.4322124e-09 6.4022725e-09 -1.156678e-09 -200.51657 0 781502 -200.51657 -200.51657 1.2331178e-08 -2.4612014e-08 8.1655593e-09 5.343999e-08 -200.51657 0 Loop time of 54.0439 on 1 procs for 1327 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.515824085 -200.516566812 -200.516566812 Force two-norm initial, final = 0.377301 2.42634e-10 Force max component initial, final = 0.274104 2.16545e-10 Final line search alpha, max atom move = 1 2.16545e-10 Iterations, force evaluations = 1327 2653 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.004 | 50.004 | 50.004 | 0.0 | 92.52 Neigh | 0.83479 | 0.83479 | 0.83479 | 0.0 | 1.54 Comm | 0.82827 | 0.82827 | 0.82827 | 0.0 | 1.53 Output | 0.00076461 | 0.00076461 | 0.00076461 | 0.0 | 0.00 Modify | 0.0031826 | 0.0031826 | 0.0031826 | 0.0 | 0.01 Other | | 2.373 | | | 4.39 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: 74650 ave 74650 max 74650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74650 Ave neighs/atom = 643.534 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 : 781502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781502 -200.55379 -200.55379 -12.284746 60.527263 -29.375117 -68.006384 -200.55379 0 781600 -200.55453 -200.55453 0.084526755 -1.3838836 2.0548024 -0.41733851 -200.55453 0 781700 -200.55454 -200.55454 -0.20193088 -0.01715818 -1.0776747 0.48904023 -200.55454 0 781800 -200.55455 -200.55455 0.75898795 0.74650809 0.80099863 0.72945712 -200.55455 0 781900 -200.55456 -200.55456 -0.10779788 -0.36752322 -0.13590324 0.18003282 -200.55456 0 782000 -200.55456 -200.55456 -0.011593264 -0.063059232 -0.1202771 0.14855654 -200.55456 0 782100 -200.55456 -200.55456 0.10154696 0.1802378 0.061594754 0.062808333 -200.55456 0 782200 -200.55456 -200.55456 0.035062401 0.051007619 0.062400556 -0.0082209729 -200.55456 0 782300 -200.55456 -200.55456 -0.0083255332 -0.0057743073 -0.0080502011 -0.011152091 -200.55456 0 782400 -200.55456 -200.55456 0.0014448624 -0.00066056304 -0.00036907834 0.0053642285 -200.55456 0 782500 -200.55456 -200.55456 -0.0036641113 -0.0029733498 -0.0048490034 -0.0031699806 -200.55456 0 782600 -200.55456 -200.55456 0.00021633217 0.0014430864 0.0014566586 -0.0022507485 -200.55456 0 782700 -200.55456 -200.55456 8.9821842e-08 3.96035e-07 -2.8214899e-07 1.5557952e-07 -200.55456 0 782800 -200.55456 -200.55456 -3.5734161e-10 -3.3728942e-09 -8.8862378e-10 3.1894931e-09 -200.55456 0 782873 -200.55456 -200.55456 1.0579094e-09 -4.0124237e-10 -1.0233611e-09 4.5983316e-09 -200.55456 0 Loop time of 56.1938 on 1 procs for 1371 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.553788247 -200.554560247 -200.554560247 Force two-norm initial, final = 0.391279 2.28489e-11 Force max component initial, final = 0.275499 1.86309e-11 Final line search alpha, max atom move = 1 1.86309e-11 Iterations, force evaluations = 1371 2742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.029 | 52.029 | 52.029 | 0.0 | 92.59 Neigh | 1.0291 | 1.0291 | 1.0291 | 0.0 | 1.83 Comm | 0.89299 | 0.89299 | 0.89299 | 0.0 | 1.59 Output | 0.0006752 | 0.0006752 | 0.0006752 | 0.0 | 0.00 Modify | 0.0032384 | 0.0032384 | 0.0032384 | 0.0 | 0.01 Other | | 2.239 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74718 ave 74718 max 74718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74718 Ave neighs/atom = 644.121 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 : 782873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782873 -200.58881 -200.58881 -11.197448 60.056597 -31.521831 -62.12711 -200.58881 0 782900 -200.58941 -200.58941 -4.6992886 -5.3336781 9.1629223 -17.92711 -200.58941 0 783000 -200.58948 -200.58948 0.044962845 0.08092572 -0.0097178286 0.063680645 -200.58948 0 783100 -200.58948 -200.58948 0.0050585366 -0.020912638 0.044671844 -0.0085835955 -200.58948 0 783200 -200.58948 -200.58948 -0.03511583 -0.085048748 -0.017453629 -0.0028451135 -200.58948 0 783300 -200.58948 -200.58948 0.00037079912 -0.0022074611 -0.00057897351 0.0038988319 -200.58948 0 783400 -200.58948 -200.58948 6.3652877e-05 0.00015591222 0.00038282406 -0.00034777765 -200.58948 0 783500 -200.58948 -200.58948 6.3401157e-06 2.5027339e-06 1.0010337e-05 6.5072759e-06 -200.58948 0 783600 -200.58948 -200.58948 -1.1272932e-08 -2.5113091e-08 -1.7073586e-08 8.3678804e-09 -200.58948 0 783700 -200.58948 -200.58948 5.4957719e-09 2.1219497e-08 1.835325e-08 -2.3085431e-08 -200.58948 0 783773 -200.58948 -200.58948 -6.2838775e-11 4.9766536e-12 -6.1548522e-10 4.2199224e-10 -200.58948 0 Loop time of 38.6 on 1 procs for 900 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 = -200.588809717 -200.589480646 -200.589480646 Force two-norm initial, final = 0.375871 3.93799e-12 Force max component initial, final = 0.251652 2.49339e-12 Final line search alpha, max atom move = 1 2.49339e-12 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.781 | 35.781 | 35.781 | 0.0 | 92.70 Neigh | 0.73265 | 0.73265 | 0.73265 | 0.0 | 1.90 Comm | 0.51098 | 0.51098 | 0.51098 | 0.0 | 1.32 Output | 0.00047421 | 0.00047421 | 0.00047421 | 0.0 | 0.00 Modify | 0.022605 | 0.022605 | 0.022605 | 0.0 | 0.06 Other | | 1.553 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74742 ave 74742 max 74742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74742 Ave neighs/atom = 644.328 Neighbor list builds = 58 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 783773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783773 -200.61698 -200.61698 -8.9349764 55.329334 -32.336769 -49.797494 -200.61698 0 783800 -200.61738 -200.61738 -1.0329415 2.7323138 -1.6829411 -4.1481972 -200.61738 0 783900 -200.61743 -200.61743 0.027524216 -0.18446065 0.18265211 0.084381184 -200.61743 0 784000 -200.61744 -200.61744 0.14757242 0.089136995 0.1373774 0.21620285 -200.61744 0 784100 -200.61744 -200.61744 0.022076987 0.23293802 -0.15738956 -0.0093174902 -200.61744 0 784200 -200.61744 -200.61744 0.064103919 0.13797414 0.048253374 0.0060842461 -200.61744 0 784300 -200.61744 -200.61744 0.0032880151 0.0039172771 0.0046693144 0.0012774539 -200.61744 0 784400 -200.61744 -200.61744 8.1992466e-05 5.3645529e-05 0.00019894252 -6.610653e-06 -200.61744 0 784500 -200.61744 -200.61744 1.1105646e-07 8.7343306e-08 1.2370202e-07 1.2212405e-07 -200.61744 0 784600 -200.61744 -200.61744 5.2030339e-08 1.4021396e-07 1.5592035e-07 -1.4004329e-07 -200.61744 0 784621 -200.61744 -200.61744 3.5990939e-09 -5.5251259e-08 -6.2315128e-08 1.2836367e-07 -200.61744 0 Loop time of 37.0414 on 1 procs for 848 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 = -200.616983637 -200.61743849 -200.61743849 Force two-norm initial, final = 0.331142 6.69155e-10 Force max component initial, final = 0.224095 5.19961e-10 Final line search alpha, max atom move = 1 5.19961e-10 Iterations, force evaluations = 848 1695 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.056 | 34.056 | 34.056 | 0.0 | 91.94 Neigh | 0.85558 | 0.85558 | 0.85558 | 0.0 | 2.31 Comm | 0.69927 | 0.69927 | 0.69927 | 0.0 | 1.89 Output | 0.00046945 | 0.00046945 | 0.00046945 | 0.0 | 0.00 Modify | 0.023388 | 0.023388 | 0.023388 | 0.0 | 0.06 Other | | 1.407 | | | 3.80 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: 74754 ave 74754 max 74754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74754 Ave neighs/atom = 644.431 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 : 784621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784621 -200.63444 -200.63444 -5.6182529 45.963433 -31.840247 -30.977945 -200.63444 0 784700 -200.63464 -200.63464 0.41185016 0.63280928 0.015877109 0.58686408 -200.63464 0 784800 -200.63464 -200.63464 -0.15627004 -0.49224046 0.24376822 -0.22033787 -200.63464 0 784900 -200.63464 -200.63464 -0.026529899 -0.031625065 -0.0083522862 -0.039612347 -200.63464 0 785000 -200.63464 -200.63464 0.0070828113 0.0045204419 0.011660445 0.005067547 -200.63464 0 785100 -200.63464 -200.63464 0.0010167811 0.0012088191 0.00090278351 0.00093874068 -200.63464 0 785200 -200.63464 -200.63464 7.5870845e-05 4.5400403e-05 6.8647798e-05 0.00011356433 -200.63464 0 785300 -200.63464 -200.63464 3.58912e-07 1.1153602e-06 1.6720968e-07 -2.0583389e-07 -200.63464 0 785400 -200.63464 -200.63464 -1.5408534e-07 -1.4886048e-07 -1.9416355e-07 -1.1923198e-07 -200.63464 0 785500 -200.63464 -200.63464 -2.9599366e-10 -8.8390374e-11 -3.8887435e-10 -4.1071627e-10 -200.63464 0 785591 -200.63464 -200.63464 2.5293005e-10 2.8043808e-10 2.1029411e-10 2.6805796e-10 -200.63464 0 Loop time of 41.4789 on 1 procs for 970 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 = -200.634442275 -200.634644986 -200.634644986 Force two-norm initial, final = 0.26011 2.16369e-12 Force max component initial, final = 0.186146 1.13535e-12 Final line search alpha, max atom move = 1 1.13535e-12 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.979 | 38.979 | 38.979 | 0.0 | 93.97 Neigh | 0.33149 | 0.33149 | 0.33149 | 0.0 | 0.80 Comm | 0.6444 | 0.6444 | 0.6444 | 0.0 | 1.55 Output | 0.00052762 | 0.00052762 | 0.00052762 | 0.0 | 0.00 Modify | 0.0026169 | 0.0026169 | 0.0026169 | 0.0 | 0.01 Other | | 1.521 | | | 3.67 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: 74870 ave 74870 max 74870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74870 Ave neighs/atom = 645.431 Neighbor list builds = 31 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 785591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785591 -200.63795 -200.63795 -1.0215222 33.027313 -29.747624 -6.344255 -200.63795 0 785600 -200.63798 -200.63798 1.4713437 -0.82212669 -0.25629946 5.4924572 -200.63798 0 785700 -200.63799 -200.63799 -0.072819291 0.28217064 0.029698511 -0.53032702 -200.63799 0 785800 -200.63799 -200.63799 -0.022902217 -0.019015133 -0.066503351 0.016811834 -200.63799 0 785900 -200.63799 -200.63799 -0.026868835 0.14101174 -0.020555792 -0.20106245 -200.63799 0 786000 -200.63799 -200.63799 -0.014671126 0.0021570599 -0.012591337 -0.033579101 -200.63799 0 786100 -200.63799 -200.63799 -0.0011715184 -0.0004081055 -0.0026242797 -0.00048216998 -200.63799 0 786200 -200.63799 -200.63799 -0.0001207559 -0.00016857189 -8.833755e-05 -0.00010535827 -200.63799 0 786300 -200.63799 -200.63799 5.302536e-08 6.5538816e-06 -3.1972855e-05 2.557805e-05 -200.63799 0 786400 -200.63799 -200.63799 -3.6003316e-07 -3.6852733e-07 -9.6326962e-08 -6.1524519e-07 -200.63799 0 786500 -200.63799 -200.63799 2.9322038e-09 -2.1928215e-09 -5.8484887e-09 1.6837921e-08 -200.63799 0 786600 -200.63799 -200.63799 -2.5230394e-11 -7.5617773e-11 -5.7999376e-10 5.7992036e-10 -200.63799 0 786623 -200.63799 -200.63799 2.3781589e-10 2.3673735e-10 7.2144122e-10 -2.4473088e-10 -200.63799 0 Loop time of 43.9107 on 1 procs for 1032 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 = -200.637947438 -200.637989007 -200.637989007 Force two-norm initial, final = 0.182001 4.08819e-12 Force max component initial, final = 0.13375 2.92213e-12 Final line search alpha, max atom move = 1 2.92213e-12 Iterations, force evaluations = 1032 2063 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.504 | 41.504 | 41.504 | 0.0 | 94.52 Neigh | 0.14073 | 0.14073 | 0.14073 | 0.0 | 0.32 Comm | 0.41938 | 0.41938 | 0.41938 | 0.0 | 0.96 Output | 0.021091 | 0.021091 | 0.021091 | 0.0 | 0.05 Modify | 0.022937 | 0.022937 | 0.022937 | 0.0 | 0.05 Other | | 1.803 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74934 ave 74934 max 74934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74934 Ave neighs/atom = 645.983 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 : 786623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786623 -200.62556 -200.62556 4.0807667 17.029888 -26.445647 21.658059 -200.62556 0 786700 -200.62565 -200.62565 -0.92378455 0.14197624 -2.3551759 -0.55815396 -200.62565 0 786800 -200.62566 -200.62566 -0.095555271 -0.055485118 -0.27429195 0.043111259 -200.62566 0 786900 -200.62566 -200.62566 -0.059561556 -0.024850547 -0.17061017 0.016776047 -200.62566 0 787000 -200.62566 -200.62566 -0.088577062 -0.035922758 -0.14922564 -0.080582792 -200.62566 0 787100 -200.62566 -200.62566 -0.0046245293 -0.0040676037 -0.0064429903 -0.003362994 -200.62566 0 787200 -200.62566 -200.62566 -0.00014241936 -0.0010321252 0.00037688335 0.00022798382 -200.62566 0 787300 -200.62566 -200.62566 -0.0002206778 -0.0002821838 -8.6497051e-05 -0.00029335254 -200.62566 0 787400 -200.62566 -200.62566 -8.3059465e-08 -7.83619e-08 -5.7015994e-08 -1.138005e-07 -200.62566 0 787500 -200.62566 -200.62566 -7.4839062e-09 -4.869285e-08 -2.1344149e-08 4.7585281e-08 -200.62566 0 787600 -200.62566 -200.62566 -2.245375e-09 -1.9923664e-09 -2.2175513e-09 -2.5262074e-09 -200.62566 0 787646 -200.62566 -200.62566 6.3562401e-11 6.9073317e-11 1.6083134e-10 -3.9217454e-11 -200.62566 0 Loop time of 43.7977 on 1 procs for 1023 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 = -200.625561249 -200.625657964 -200.625657964 Force two-norm initial, final = 0.155799 1.4697e-12 Force max component initial, final = 0.107095 6.51427e-13 Final line search alpha, max atom move = 1 6.51427e-13 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.883 | 40.883 | 40.883 | 0.0 | 93.35 Neigh | 0.37714 | 0.37714 | 0.37714 | 0.0 | 0.86 Comm | 0.7219 | 0.7219 | 0.7219 | 0.0 | 1.65 Output | 0.00051785 | 0.00051785 | 0.00051785 | 0.0 | 0.00 Modify | 0.022939 | 0.022939 | 0.022939 | 0.0 | 0.05 Other | | 1.792 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74906 ave 74906 max 74906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74906 Ave neighs/atom = 645.741 Neighbor list builds = 34 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 787646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787646 -200.59709 -200.59709 9.5316495 -0.26519993 -22.112137 50.972286 -200.59709 0 787700 -200.59749 -200.59749 0.31738398 1.3131998 -0.53506732 0.17401951 -200.59749 0 787800 -200.59751 -200.59751 0.10461513 -0.080005005 0.24649943 0.14735096 -200.59751 0 787900 -200.59751 -200.59751 0.045811192 0.050130792 0.10703078 -0.019727992 -200.59751 0 788000 -200.59751 -200.59751 -0.1885814 -0.19796254 -0.16776647 -0.20001517 -200.59751 0 788100 -200.59751 -200.59751 0.003057805 -0.0012275723 0.0048229406 0.0055780467 -200.59751 0 788200 -200.59751 -200.59751 0.00062570614 0.00080584827 0.0010541 1.7170193e-05 -200.59751 0 788300 -200.59751 -200.59751 4.0617388e-05 -4.8522676e-05 0.00015082298 1.9551864e-05 -200.59751 0 788400 -200.59751 -200.59751 -7.0455362e-06 -1.7360488e-05 2.81409e-06 -6.5902109e-06 -200.59751 0 788419 -200.59751 -200.59751 2.192218e-08 1.4033599e-07 -9.4834145e-08 2.0264691e-08 -200.59751 0 Loop time of 33.2862 on 1 procs for 773 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.597093434 -200.59751204 -200.59751204 Force two-norm initial, final = 0.228816 2.64745e-08 Force max component initial, final = 0.206426 6.12934e-09 Final line search alpha, max atom move = 0.5 3.06467e-09 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.817 | 30.817 | 30.817 | 0.0 | 92.58 Neigh | 0.53849 | 0.53849 | 0.53849 | 0.0 | 1.62 Comm | 0.67937 | 0.67937 | 0.67937 | 0.0 | 2.04 Output | 0.0004189 | 0.0004189 | 0.0004189 | 0.0 | 0.00 Modify | 0.022424 | 0.022424 | 0.022424 | 0.0 | 0.07 Other | | 1.228 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74902 ave 74902 max 74902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74902 Ave neighs/atom = 645.707 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 : 788419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788419 -200.55422 -200.55422 14.022621 -17.911467 -17.609153 77.588483 -200.55422 0 788500 -200.55513 -200.55513 7.0146002 3.7483056 10.189583 7.105912 -200.55513 0 788600 -200.55515 -200.55515 -0.22298505 -0.35605854 -0.13881754 -0.17407908 -200.55515 0 788700 -200.55515 -200.55515 -0.13328945 -0.062462634 -0.18355919 -0.15384652 -200.55515 0 788800 -200.55515 -200.55515 -0.086682571 -0.12717026 -0.13778624 0.0049087937 -200.55515 0 788900 -200.55515 -200.55515 -0.056638322 -0.021960754 -0.036244335 -0.11170988 -200.55515 0 789000 -200.55515 -200.55515 0.076931169 0.0085712363 0.069558005 0.15266427 -200.55515 0 789100 -200.55515 -200.55515 -0.0077200548 -0.01799292 0.013889993 -0.019057237 -200.55515 0 789200 -200.55515 -200.55515 -0.00063933663 -0.0023970627 0.00042988596 4.916689e-05 -200.55515 0 789300 -200.55515 -200.55515 -6.8957714e-06 -1.4889494e-05 -7.5696267e-08 -5.7221236e-06 -200.55515 0 789390 -200.55515 -200.55515 -2.9327977e-07 9.8735612e-08 1.0457862e-06 -2.0243611e-06 -200.55515 0 Loop time of 42.1182 on 1 procs for 971 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 = -200.554216152 -200.555152935 -200.555152935 Force two-norm initial, final = 0.336202 1.01209e-08 Force max component initial, final = 0.314242 8.19746e-09 Final line search alpha, max atom move = 1 8.19746e-09 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.949 | 38.949 | 38.949 | 0.0 | 92.48 Neigh | 0.7966 | 0.7966 | 0.7966 | 0.0 | 1.89 Comm | 0.57259 | 0.57259 | 0.57259 | 0.0 | 1.36 Output | 0.00048733 | 0.00048733 | 0.00048733 | 0.0 | 0.00 Modify | 0.0024464 | 0.0024464 | 0.0024464 | 0.0 | 0.01 Other | | 1.797 | | | 4.27 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: 74906 ave 74906 max 74906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74906 Ave neighs/atom = 645.741 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 : 789390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789390 -200.50007 -200.50007 18.141317 -32.767396 -12.949695 100.14104 -200.50007 0 789400 -200.50121 -200.50121 2.9918817 3.8616423 2.7576936 2.356309 -200.50121 0 789500 -200.50157 -200.50157 0.47703355 -0.35380436 0.81392554 0.97097947 -200.50157 0 789600 -200.50157 -200.50157 0.27489683 0.19500959 0.61399414 0.015686767 -200.50157 0 789700 -200.50157 -200.50157 0.15835702 0.2305031 -0.13370515 0.3782731 -200.50157 0 789800 -200.50158 -200.50158 0.034588654 -0.14452709 0.051938603 0.19635445 -200.50158 0 789900 -200.50158 -200.50158 -0.010520274 -0.11629714 -0.13199487 0.21673119 -200.50158 0 790000 -200.50158 -200.50158 0.044365268 0.06483969 -0.0029204174 0.071176532 -200.50158 0 790100 -200.50158 -200.50158 0.011527173 0.020320194 0.012183279 0.0020780476 -200.50158 0 790200 -200.50158 -200.50158 0.026082167 0.038942666 0.00064184349 0.038661993 -200.50158 0 790300 -200.50158 -200.50158 7.4060771e-05 6.7570723e-05 0.00010238436 5.2227232e-05 -200.50158 0 790400 -200.50158 -200.50158 1.1032445e-06 -1.3218252e-06 2.1543767e-05 -1.6912208e-05 -200.50158 0 790450 -200.50158 -200.50158 2.0752333e-08 3.9032296e-06 -4.5120004e-06 6.7102776e-07 -200.50158 0 Loop time of 45.8851 on 1 procs for 1060 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 = -200.500071963 -200.501576467 -200.501576467 Force two-norm initial, final = 0.437384 2.49272e-08 Force max component initial, final = 0.405633 1.82794e-08 Final line search alpha, max atom move = 1 1.82794e-08 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.373 | 42.373 | 42.373 | 0.0 | 92.35 Neigh | 0.76532 | 0.76532 | 0.76532 | 0.0 | 1.67 Comm | 0.78951 | 0.78951 | 0.78951 | 0.0 | 1.72 Output | 0.041398 | 0.041398 | 0.041398 | 0.0 | 0.09 Modify | 0.0025318 | 0.0025318 | 0.0025318 | 0.0 | 0.01 Other | | 1.913 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9353 ave 9353 max 9353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74902 ave 74902 max 74902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74902 Ave neighs/atom = 645.707 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 : 790450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790450 -200.43862 -200.43862 20.860292 -44.742849 -8.7512729 116.075 -200.43862 0 790500 -200.44046 -200.44046 0.42456338 1.4979259 0.48890327 -0.713139 -200.44046 0 790600 -200.44057 -200.44057 -0.063112037 -0.060462799 0.14279629 -0.2716696 -200.44057 0 790700 -200.44057 -200.44057 -0.030741224 -0.04766348 0.075888304 -0.1204485 -200.44057 0 790800 -200.44057 -200.44057 -0.027696318 -0.043621665 0.015167348 -0.054634637 -200.44057 0 790900 -200.44057 -200.44057 0.00068457174 0.0043596671 0.0010935044 -0.0033994562 -200.44057 0 791000 -200.44057 -200.44057 -0.00088039255 -0.00072511297 -0.00059836459 -0.0013177001 -200.44057 0 791100 -200.44057 -200.44057 -2.8147961e-05 -0.00042240681 7.2379125e-05 0.0002655838 -200.44057 0 791167 -200.44057 -200.44057 1.1280453e-08 5.4177794e-08 -9.346482e-09 -1.0989953e-08 -200.44057 0 Loop time of 30.7455 on 1 procs for 717 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.438615006 -200.440569734 -200.440569734 Force two-norm initial, final = 0.51349 3.09645e-08 Force max component initial, final = 0.470254 6.77514e-09 Final line search alpha, max atom move = 0.5 3.38757e-09 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.714 | 27.714 | 27.714 | 0.0 | 90.14 Neigh | 1.2456 | 1.2456 | 1.2456 | 0.0 | 4.05 Comm | 0.53596 | 0.53596 | 0.53596 | 0.0 | 1.74 Output | 0.00037527 | 0.00037527 | 0.00037527 | 0.0 | 0.00 Modify | 0.0017066 | 0.0017066 | 0.0017066 | 0.0 | 0.01 Other | | 1.248 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9353 ave 9353 max 9353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74846 ave 74846 max 74846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74846 Ave neighs/atom = 645.224 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 : 791167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791167 -200.37395 -200.37395 22.433507 -51.800964 -5.1749738 124.27646 -200.37395 0 791200 -200.37591 -200.37591 4.0269473 3.5656589 5.5259588 2.9892242 -200.37591 0 791300 -200.37612 -200.37612 0.079356795 0.051090279 -0.027085983 0.21406609 -200.37612 0 791400 -200.37613 -200.37613 -0.17953695 -0.34377327 0.0041298615 -0.19896743 -200.37613 0 791500 -200.37613 -200.37613 -0.040338469 -0.0098836182 -0.094445118 -0.01668667 -200.37613 0 791600 -200.37613 -200.37613 0.0038911629 0.012908384 0.0097975694 -0.011032465 -200.37613 0 791700 -200.37613 -200.37613 0.0028822463 0.00094811963 0.0052743321 0.002424287 -200.37613 0 791751 -200.37613 -200.37613 5.5868821e-05 -0.00043636656 0.00055549725 4.8475768e-05 -200.37613 0 Loop time of 24.5014 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 = -200.3739472 -200.376127474 -200.376127474 Force two-norm initial, final = 0.554619 3.11445e-06 Force max component initial, final = 0.503579 2.25126e-06 Final line search alpha, max atom move = 1 2.25126e-06 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.431 | 22.431 | 22.431 | 0.0 | 91.55 Neigh | 0.95981 | 0.95981 | 0.95981 | 0.0 | 3.92 Comm | 0.42532 | 0.42532 | 0.42532 | 0.0 | 1.74 Output | 0.00034285 | 0.00034285 | 0.00034285 | 0.0 | 0.00 Modify | 0.017715 | 0.017715 | 0.017715 | 0.0 | 0.07 Other | | 0.667 | | | 2.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74782 ave 74782 max 74782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74782 Ave neighs/atom = 644.672 Neighbor list builds = 92 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 791751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791751 -200.35301 -200.35301 7.608603 -1.4293387 -19.103023 43.35817 -200.35301 0 791800 -200.35326 -200.35326 0.81697603 1.8283678 -0.46018568 1.082746 -200.35326 0 791900 -200.35328 -200.35328 -0.0061120437 -1.0407185 0.66882506 0.35355727 -200.35328 0 792000 -200.35328 -200.35328 -0.33704269 0.018622048 -0.58374315 -0.44600698 -200.35328 0 792100 -200.35328 -200.35328 0.18392557 -0.092543602 0.38485546 0.25946485 -200.35328 0 792200 -200.35328 -200.35328 0.10489383 0.11996139 0.051148591 0.14357152 -200.35328 0 792300 -200.35328 -200.35328 -0.0045057654 0.011611034 0.0057153027 -0.030843633 -200.35328 0 792400 -200.35328 -200.35328 -9.9770476e-05 -0.0021404838 -0.020717452 0.022558624 -200.35328 0 792495 -200.35328 -200.35328 -0.00040715328 0.0017335209 -0.00041657115 -0.0025384096 -200.35328 0 Loop time of 30.2504 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 = -200.353013304 -200.353281517 -200.353281517 Force two-norm initial, final = 0.195101 2.1578e-05 Force max component initial, final = 0.175729 1.02873e-05 Final line search alpha, max atom move = 1 1.02873e-05 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.152 | 28.152 | 28.152 | 0.0 | 93.06 Neigh | 0.35432 | 0.35432 | 0.35432 | 0.0 | 1.17 Comm | 0.43904 | 0.43904 | 0.43904 | 0.0 | 1.45 Output | 0.00038719 | 0.00038719 | 0.00038719 | 0.0 | 0.00 Modify | 0.02208 | 0.02208 | 0.02208 | 0.0 | 0.07 Other | | 1.283 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74850 ave 74850 max 74850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74850 Ave neighs/atom = 645.259 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 792495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792495 -200.28412 -200.28412 23.665601 -54.684095 -6.0664537 131.74735 -200.28412 0 792500 -200.28564 -200.28564 -18.479739 -9.0678645 -26.9814 -19.389952 -200.28564 0 792600 -200.28642 -200.28642 2.1115948 2.1125097 0.63274429 3.5895304 -200.28642 0 792700 -200.28645 -200.28645 0.13337937 0.35070724 -0.3374336 0.38686448 -200.28645 0 792800 -200.28646 -200.28646 -0.12003798 -0.10816738 0.072972086 -0.32491866 -200.28646 0 792900 -200.28646 -200.28646 -0.050547204 -0.21101509 0.020476144 0.038897331 -200.28646 0 793000 -200.28646 -200.28646 -0.010394269 0.004631328 -0.0077663507 -0.028047784 -200.28646 0 793100 -200.28646 -200.28646 0.0052542391 0.019002079 0.012130133 -0.015369495 -200.28646 0 793200 -200.28646 -200.28646 -4.9085409e-05 -7.1082846e-05 1.3044026e-05 -8.9217407e-05 -200.28646 0 793300 -200.28646 -200.28646 -1.0487374e-05 -9.5121257e-06 -1.3922285e-05 -8.027712e-06 -200.28646 0 793400 -200.28646 -200.28646 -1.6843439e-05 -7.2920674e-07 -2.6866301e-05 -2.2934808e-05 -200.28646 0 793500 -200.28646 -200.28646 -1.382684e-07 -1.1550503e-07 -3.100937e-07 1.0793518e-08 -200.28646 0 793600 -200.28646 -200.28646 -7.6625026e-09 2.3167203e-07 -1.6149023e-07 -9.3169306e-08 -200.28646 0 793700 -200.28646 -200.28646 1.2623794e-08 1.6184269e-08 7.8680045e-09 1.3819108e-08 -200.28646 0 793800 -200.28646 -200.28646 -3.5102811e-10 -2.0885082e-10 -9.214595e-10 7.7226006e-11 -200.28646 0 793837 -200.28646 -200.28646 -2.3058148e-10 -4.3784657e-10 -2.233823e-10 -3.0515561e-11 -200.28646 0 Loop time of 55.3151 on 1 procs for 1342 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.284118941 -200.286457798 -200.286457798 Force two-norm initial, final = 0.587601 2.25132e-12 Force max component initial, final = 0.53401 1.77564e-12 Final line search alpha, max atom move = 1 1.77564e-12 Iterations, force evaluations = 1342 2683 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.927 | 50.927 | 50.927 | 0.0 | 92.07 Neigh | 1.3666 | 1.3666 | 1.3666 | 0.0 | 2.47 Comm | 0.86057 | 0.86057 | 0.86057 | 0.0 | 1.56 Output | 0.017129 | 0.017129 | 0.017129 | 0.0 | 0.03 Modify | 0.039741 | 0.039741 | 0.039741 | 0.0 | 0.07 Other | | 2.104 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74930 ave 74930 max 74930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74930 Ave neighs/atom = 645.948 Neighbor list builds = 123 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 : 793837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793837 -200.22176 -200.22176 22.181715 -54.322786 -3.6622105 124.53014 -200.22176 0 793900 -200.22375 -200.22375 0.82035176 -2.6510772 1.0462767 4.0658558 -200.22375 0 794000 -200.22381 -200.22381 0.40333992 -0.99591919 0.74337384 1.4625651 -200.22381 0 794100 -200.22381 -200.22381 0.089000614 0.078508956 -0.13909737 0.32759026 -200.22381 0 794200 -200.22381 -200.22381 0.0025213532 0.010994849 -0.034853738 0.031422948 -200.22381 0 794300 -200.22381 -200.22381 -0.15089642 -0.12778241 0.10005116 -0.42495801 -200.22381 0 794400 -200.22381 -200.22381 0.069310539 0.094197735 0.059019999 0.054713885 -200.22381 0 794500 -200.22381 -200.22381 0.050526594 0.087089325 -0.061297032 0.12578749 -200.22381 0 794600 -200.22381 -200.22381 0.0051877128 -0.00049652072 -0.0013333496 0.017393009 -200.22381 0 794700 -200.22381 -200.22381 0.0045619623 -0.0058498401 0.0020331378 0.017502589 -200.22381 0 794800 -200.22381 -200.22381 -0.00045147432 -0.00057245288 -0.00058028644 -0.00020168363 -200.22381 0 794900 -200.22381 -200.22381 0.00018202714 0.00017975724 0.00018347732 0.00018284686 -200.22381 0 794922 -200.22381 -200.22381 -1.2334106e-07 -1.2913086e-07 4.2226094e-07 -6.6315326e-07 -200.22381 0 Loop time of 44.5119 on 1 procs for 1085 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.221762644 -200.223814033 -200.223814033 Force two-norm initial, final = 0.559267 2.14278e-07 Force max component initial, final = 0.504876 4.15568e-08 Final line search alpha, max atom move = 0.5 2.07784e-08 Iterations, force evaluations = 1085 2170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.973 | 40.973 | 40.973 | 0.0 | 92.05 Neigh | 0.98944 | 0.98944 | 0.98944 | 0.0 | 2.22 Comm | 0.8204 | 0.8204 | 0.8204 | 0.0 | 1.84 Output | 0.021038 | 0.021038 | 0.021038 | 0.0 | 0.05 Modify | 0.0025029 | 0.0025029 | 0.0025029 | 0.0 | 0.01 Other | | 1.705 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74874 ave 74874 max 74874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74874 Ave neighs/atom = 645.466 Neighbor list builds = 84 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 794922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794922 -200.16622 -200.16622 19.635545 -50.964396 -2.1270216 111.99805 -200.16622 0 795000 -200.16782 -200.16782 -0.46574879 -1.1658279 2.8319577 -3.0633761 -200.16782 0 795100 -200.16785 -200.16785 0.018096048 -0.10922875 -0.013903177 0.17742007 -200.16785 0 795200 -200.16785 -200.16785 -0.11386271 -0.17458049 -0.076926824 -0.090080827 -200.16785 0 795300 -200.16785 -200.16785 -0.07846344 -0.1020347 -0.10928238 -0.024073237 -200.16785 0 795400 -200.16785 -200.16785 -0.0048314006 -0.0072277037 -0.0018628059 -0.005403692 -200.16785 0 795500 -200.16785 -200.16785 -0.00091919385 -0.0015436148 -0.00031945203 -0.00089451474 -200.16785 0 795600 -200.16785 -200.16785 5.0835879e-05 7.9970132e-05 3.59734e-05 3.6564104e-05 -200.16785 0 795615 -200.16785 -200.16785 2.5934267e-05 6.2827303e-06 -4.9227023e-06 7.6442773e-05 -200.16785 0 Loop time of 28.6831 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 = -200.166218806 -200.167849748 -200.167849748 Force two-norm initial, final = 0.506337 4.7877e-07 Force max component initial, final = 0.454171 3.0994e-07 Final line search alpha, max atom move = 1 3.0994e-07 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.002 | 26.002 | 26.002 | 0.0 | 90.65 Neigh | 0.8688 | 0.8688 | 0.8688 | 0.0 | 3.03 Comm | 0.55791 | 0.55791 | 0.55791 | 0.0 | 1.95 Output | 0.00036478 | 0.00036478 | 0.00036478 | 0.0 | 0.00 Modify | 0.0015898 | 0.0015898 | 0.0015898 | 0.0 | 0.01 Other | | 1.252 | | | 4.36 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: 74834 ave 74834 max 74834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74834 Ave neighs/atom = 645.121 Neighbor list builds = 83 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 : 795615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795615 -200.11929 -200.11929 16.889211 -43.957195 -0.99855647 95.623383 -200.11929 0 795700 -200.12042 -200.12042 0.48729424 -1.4791682 2.7721649 0.168886 -200.12042 0 795800 -200.12045 -200.12045 0.5324349 -2.234962 2.6095099 1.2227568 -200.12045 0 795900 -200.12046 -200.12046 0.056150525 -0.082902624 0.51830524 -0.26695104 -200.12046 0 796000 -200.12046 -200.12046 0.0033978216 -0.005933473 -0.0038154199 0.019942358 -200.12046 0 796100 -200.12046 -200.12046 -0.033706703 -0.05028551 -0.037173654 -0.013660944 -200.12046 0 796200 -200.12046 -200.12046 0.04402926 0.063926177 0.033011197 0.035150407 -200.12046 0 796300 -200.12046 -200.12046 0.014887579 0.034363372 0.017819022 -0.0075196552 -200.12046 0 796400 -200.12046 -200.12046 0.0026064596 0.0027022187 0.0021446359 0.0029725242 -200.12046 0 796434 -200.12046 -200.12046 0.0012125142 0.0018451061 0.0017392988 5.313754e-05 -200.12046 0 Loop time of 35.1515 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 = -200.119291895 -200.120461354 -200.120461354 Force two-norm initial, final = 0.432987 1.32358e-05 Force max component initial, final = 0.38785 7.4866e-06 Final line search alpha, max atom move = 1 7.4866e-06 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.129 | 31.129 | 31.129 | 0.0 | 88.56 Neigh | 2.079 | 2.079 | 2.079 | 0.0 | 5.91 Comm | 0.67896 | 0.67896 | 0.67896 | 0.0 | 1.93 Output | 0.020961 | 0.020961 | 0.020961 | 0.0 | 0.06 Modify | 0.042799 | 0.042799 | 0.042799 | 0.0 | 0.12 Other | | 1.2 | | | 3.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74770 ave 74770 max 74770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74770 Ave neighs/atom = 644.569 Neighbor list builds = 184 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 796434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796434 -200.08232 -200.08232 13.198105 -35.434472 -0.37442718 75.403214 -200.08232 0 796500 -200.08302 -200.08302 -0.09755798 0.36180174 0.070236833 -0.72471252 -200.08302 0 796600 -200.08304 -200.08304 0.017277507 0.17020558 0.008475696 -0.12684875 -200.08304 0 796700 -200.08304 -200.08304 -0.10992704 0.054493752 -0.32346519 -0.06080969 -200.08304 0 796800 -200.08304 -200.08304 -0.029426514 -0.069793264 0.12576569 -0.14425197 -200.08304 0 796900 -200.08304 -200.08304 -0.046201987 0.029873811 -0.015552119 -0.15292765 -200.08304 0 797000 -200.08304 -200.08304 0.0039929599 0.0079578954 0.01294184 -0.0089208557 -200.08304 0 797100 -200.08304 -200.08304 0.012429323 0.032275166 0.017878378 -0.012865574 -200.08304 0 797200 -200.08304 -200.08304 0.0012359063 0.010709624 -0.0046094854 -0.0023924192 -200.08304 0 797300 -200.08304 -200.08304 0.00021814712 -2.7755546e-05 -0.00032226971 0.0010044666 -200.08304 0 797400 -200.08304 -200.08304 -0.0004314871 -0.00044937438 -0.00011635715 -0.00072872976 -200.08304 0 797500 -200.08304 -200.08304 1.2990757e-07 3.1403585e-06 -2.1757938e-06 -5.7484206e-07 -200.08304 0 797501 -200.08304 -200.08304 1.2990757e-07 3.1403585e-06 -2.1757938e-06 -5.7484206e-07 -200.08304 0 Loop time of 44.9141 on 1 procs for 1067 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.082315922 -200.083043508 -200.083043508 Force two-norm initial, final = 0.342782 4.44664e-07 Force max component initial, final = 0.305892 9.24747e-08 Final line search alpha, max atom move = 0.5 4.62373e-08 Iterations, force evaluations = 1067 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.986 | 41.986 | 41.986 | 0.0 | 93.48 Neigh | 0.64541 | 0.64541 | 0.64541 | 0.0 | 1.44 Comm | 0.7122 | 0.7122 | 0.7122 | 0.0 | 1.59 Output | 0.016952 | 0.016952 | 0.016952 | 0.0 | 0.04 Modify | 0.023006 | 0.023006 | 0.023006 | 0.0 | 0.05 Other | | 1.53 | | | 3.41 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: 74738 ave 74738 max 74738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74738 Ave neighs/atom = 644.293 Neighbor list builds = 63 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 : 797501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797501 -200.05621 -200.05621 9.495273 -25.171341 0.045829538 53.61133 -200.05621 0 797600 -200.05657 -200.05657 0.19712333 0.17721058 0.024862299 0.38929711 -200.05657 0 797700 -200.05658 -200.05658 0.054296786 -0.052357018 0.2289327 -0.013685327 -200.05658 0 797800 -200.05658 -200.05658 0.08105674 0.050402128 0.13506993 0.057698159 -200.05658 0 797900 -200.05658 -200.05658 0.005199909 -0.022672358 0.052661383 -0.014389298 -200.05658 0 798000 -200.05658 -200.05658 0.039095619 0.021800194 0.044417719 0.051068944 -200.05658 0 798100 -200.05658 -200.05658 -0.0080469894 -0.067712472 0.021806745 0.021764759 -200.05658 0 798200 -200.05658 -200.05658 0.0061606554 0.013520507 0.0065625278 -0.0016010685 -200.05658 0 798300 -200.05658 -200.05658 0.004353478 0.0060017492 0.030224174 -0.023165489 -200.05658 0 798400 -200.05658 -200.05658 0.003226975 0.0014253869 -0.0011380193 0.0093935573 -200.05658 0 798500 -200.05658 -200.05658 0.0080555097 -0.00076224869 0.001029803 0.023898975 -200.05658 0 798600 -200.05658 -200.05658 0.0062390951 0.010956641 0.014062898 -0.006302254 -200.05658 0 798700 -200.05658 -200.05658 -0.0055046837 -0.0081361386 -0.002986228 -0.0053916846 -200.05658 0 798800 -200.05658 -200.05658 0.00027197458 0.00042001287 0.0010475271 -0.00065161623 -200.05658 0 798900 -200.05658 -200.05658 5.2304971e-05 4.7528773e-05 7.8188894e-05 3.1197245e-05 -200.05658 0 799000 -200.05658 -200.05658 -2.8779613e-07 -6.5756325e-07 -1.2018965e-06 9.9607135e-07 -200.05658 0 799100 -200.05658 -200.05658 -2.5544728e-08 -1.5086825e-08 -2.2592705e-08 -3.8954653e-08 -200.05658 0 799200 -200.05658 -200.05658 4.4956423e-10 6.3432008e-10 4.1757511e-10 2.967975e-10 -200.05658 0 799212 -200.05658 -200.05658 -7.6216316e-11 2.2594145e-10 -2.6200213e-11 -4.2839019e-10 -200.05658 0 Loop time of 73.3087 on 1 procs for 1711 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 = -200.056210541 -200.056576668 -200.056576668 Force two-norm initial, final = 0.243681 2.31664e-12 Force max component initial, final = 0.217518 1.73799e-12 Final line search alpha, max atom move = 1 1.73799e-12 Iterations, force evaluations = 1711 3421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.126 | 69.126 | 69.126 | 0.0 | 94.29 Neigh | 0.42882 | 0.42882 | 0.42882 | 0.0 | 0.58 Comm | 1.2318 | 1.2318 | 1.2318 | 0.0 | 1.68 Output | 0.00092435 | 0.00092435 | 0.00092435 | 0.0 | 0.00 Modify | 0.0042045 | 0.0042045 | 0.0042045 | 0.0 | 0.01 Other | | 2.517 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74726 ave 74726 max 74726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74726 Ave neighs/atom = 644.19 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 : 799212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799212 -200.04156 -200.04156 5.0758536 -14.480785 -0.033231176 29.741577 -200.04156 0 799300 -200.04167 -200.04167 0.26283987 0.0088640957 -0.45278902 1.2324445 -200.04167 0 799400 -200.04168 -200.04168 0.50126448 1.2893958 -0.12349156 0.33788922 -200.04168 0 799500 -200.04168 -200.04168 0.018432273 -0.094481945 0.21747624 -0.067697478 -200.04168 0 799600 -200.04168 -200.04168 -0.056685427 -0.14348147 -0.028246925 0.0016721156 -200.04168 0 799700 -200.04168 -200.04168 0.011631403 0.019906592 0.035645473 -0.020657855 -200.04168 0 799800 -200.04168 -200.04168 0.013951429 0.016417389 0.0079399906 0.017496908 -200.04168 0 799900 -200.04168 -200.04168 0.0005399777 0.00040236229 0.00073732519 0.00048024562 -200.04168 0 799975 -200.04168 -200.04168 -0.00011436106 -6.0554893e-05 -4.6102113e-05 -0.00023642616 -200.04168 0 Loop time of 33.1829 on 1 procs for 763 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 = -200.041558734 -200.04167736 -200.04167736 Force two-norm initial, final = 0.136186 1.17236e-06 Force max component initial, final = 0.120682 9.59312e-07 Final line search alpha, max atom move = 1 9.59312e-07 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.567 | 30.567 | 30.567 | 0.0 | 92.12 Neigh | 0.60764 | 0.60764 | 0.60764 | 0.0 | 1.83 Comm | 0.44708 | 0.44708 | 0.44708 | 0.0 | 1.35 Output | 0.00036716 | 0.00036716 | 0.00036716 | 0.0 | 0.00 Modify | 0.0021 | 0.0021 | 0.0021 | 0.0 | 0.01 Other | | 1.559 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74690 ave 74690 max 74690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74690 Ave neighs/atom = 643.879 Neighbor list builds = 52 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 799975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799975 -200.03867 -200.03867 0.82389195 -3.2123384 0.021359279 5.662655 -200.03867 0 800000 -200.03868 -200.03868 -1.2482684 -0.46365118 -1.6944475 -1.5867064 -200.03868 0 800100 -200.03868 -200.03868 -0.26242774 -0.037761462 -0.14387924 -0.60564251 -200.03868 0 800200 -200.03868 -200.03868 -0.12544577 -0.08883734 -0.070454665 -0.2170453 -200.03868 0 800300 -200.03868 -200.03868 0.029370877 -0.0004746452 -0.01749748 0.10608476 -200.03868 0 800400 -200.03868 -200.03868 0.0068260237 0.003965046 0.0054338066 0.011079219 -200.03868 0 800500 -200.03868 -200.03868 -0.0068528984 -0.0088923978 -0.0065422647 -0.0051240326 -200.03868 0 800594 -200.03868 -200.03868 0.00014783304 -0.00075808506 0.00089075964 0.00031082453 -200.03868 0 Loop time of 26.4588 on 1 procs for 619 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 = -200.038670832 -200.03868117 -200.03868117 Force two-norm initial, final = 0.0272733 5.00336e-06 Force max component initial, final = 0.0229787 3.61466e-06 Final line search alpha, max atom move = 1 3.61466e-06 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.925 | 24.925 | 24.925 | 0.0 | 94.20 Neigh | 0.060969 | 0.060969 | 0.060969 | 0.0 | 0.23 Comm | 0.4121 | 0.4121 | 0.4121 | 0.0 | 1.56 Output | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.00 Modify | 0.017739 | 0.017739 | 0.017739 | 0.0 | 0.07 Other | | 1.042 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74634 ave 74634 max 74634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74634 Ave neighs/atom = 643.397 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 800594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800594 -200.04761 -200.04761 -3.0890303 8.5426266 0.044559308 -17.854277 -200.04761 0 800600 -200.04764 -200.04764 -2.0687613 -3.1469584 -1.0992832 -1.9600421 -200.04764 0 800700 -200.04766 -200.04766 0.54267535 0.59322784 0.3483872 0.68641102 -200.04766 0 800800 -200.04766 -200.04766 -0.01000118 0.056146893 0.036733746 -0.12288418 -200.04766 0 800900 -200.04766 -200.04766 0.023840452 -0.048809888 -0.010024063 0.13035531 -200.04766 0 801000 -200.04766 -200.04766 0.0062311617 0.015319087 0.037515796 -0.034141398 -200.04766 0 801100 -200.04766 -200.04766 -0.0085038434 0.021616982 0.016359268 -0.06348778 -200.04766 0 801200 -200.04766 -200.04766 0.013699831 0.025520545 0.025737617 -0.010158671 -200.04766 0 801300 -200.04766 -200.04766 0.0011192259 0.0018265313 0.0022882934 -0.00075714688 -200.04766 0 801400 -200.04766 -200.04766 0.00031025599 0.0044124694 -0.0039109518 0.00042925031 -200.04766 0 801462 -200.04766 -200.04766 0.00034947276 -0.0015471425 0.0022153227 0.00038023811 -200.04766 0 Loop time of 37.2811 on 1 procs for 868 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 = -200.047610761 -200.047657116 -200.047657116 Force two-norm initial, final = 0.0815771 1.51614e-05 Force max component initial, final = 0.0724521 8.98952e-06 Final line search alpha, max atom move = 1 8.98952e-06 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.906 | 34.906 | 34.906 | 0.0 | 93.63 Neigh | 0.19452 | 0.19452 | 0.19452 | 0.0 | 0.52 Comm | 0.54642 | 0.54642 | 0.54642 | 0.0 | 1.47 Output | 0.00046921 | 0.00046921 | 0.00046921 | 0.0 | 0.00 Modify | 0.022772 | 0.022772 | 0.022772 | 0.0 | 0.06 Other | | 1.611 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74662 ave 74662 max 74662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74662 Ave neighs/atom = 643.638 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 : 801462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801462 -200.06818 -200.06818 -7.0538954 19.769473 0.24356248 -41.174721 -200.06818 0 801500 -200.06838 -200.06838 -2.1621244 0.51915955 -3.7182507 -3.2872821 -200.06838 0 801600 -200.06841 -200.06841 -0.13201572 -0.19401989 -0.038541181 -0.1634861 -200.06841 0 801700 -200.06841 -200.06841 -0.041651578 0.00707553 -0.10813529 -0.023894969 -200.06841 0 801800 -200.06841 -200.06841 -0.099540679 -0.16423171 -0.12670808 -0.0076822513 -200.06841 0 801900 -200.06841 -200.06841 0.017095863 0.045997793 -0.019127199 0.024416995 -200.06841 0 802000 -200.06841 -200.06841 0.0031686507 -0.0078410437 0.0097773474 0.0075696484 -200.06841 0 802100 -200.06841 -200.06841 -0.016804118 -0.019134136 0.00073145681 -0.032009676 -200.06841 0 802200 -200.06841 -200.06841 -0.016285787 0.0017763049 -0.012264545 -0.038369119 -200.06841 0 802300 -200.06841 -200.06841 0.0046697429 0.0035005229 0.0038907844 0.0066179214 -200.06841 0 802400 -200.06841 -200.06841 -0.0044414874 -0.0023589462 -0.0026905758 -0.0082749401 -200.06841 0 802495 -200.06841 -200.06841 0.00057580794 0.0018699113 0.0019457837 -0.0020882712 -200.06841 0 Loop time of 44.4555 on 1 procs for 1033 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 = -200.068183036 -200.068406193 -200.068406193 Force two-norm initial, final = 0.187937 1.44397e-05 Force max component initial, final = 0.16708 8.47433e-06 Final line search alpha, max atom move = 1 8.47433e-06 Iterations, force evaluations = 1033 2066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.751 | 41.751 | 41.751 | 0.0 | 93.92 Neigh | 0.51897 | 0.51897 | 0.51897 | 0.0 | 1.17 Comm | 0.61925 | 0.61925 | 0.61925 | 0.0 | 1.39 Output | 0.00055337 | 0.00055337 | 0.00055337 | 0.0 | 0.00 Modify | 0.022993 | 0.022993 | 0.022993 | 0.0 | 0.05 Other | | 1.543 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74662 ave 74662 max 74662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74662 Ave neighs/atom = 643.638 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 : 802495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802495 -200.09995 -200.09995 -11.250851 29.352927 -0.037299043 -63.068182 -200.09995 0 802500 -200.10028 -200.10028 -11.732654 2.801334 -27.087084 -10.912213 -200.10028 0 802600 -200.10046 -200.10046 -1.6743481 -3.4369701 -0.52171662 -1.0643575 -200.10046 0 802700 -200.10047 -200.10047 0.57781516 0.72581707 0.48704205 0.52058637 -200.10047 0 802800 -200.10047 -200.10047 0.22435861 0.34788745 0.092824463 0.23236392 -200.10047 0 802900 -200.10047 -200.10047 -0.090072838 -0.023455824 -0.1706146 -0.076148092 -200.10047 0 803000 -200.10047 -200.10047 0.017007626 0.024755073 0.00016162155 0.026106183 -200.10047 0 803100 -200.10047 -200.10047 -0.0023211912 -0.00038964415 0.0064814159 -0.013055345 -200.10047 0 803200 -200.10047 -200.10047 0.008078204 0.013735755 0.0015647895 0.0089340673 -200.10047 0 803300 -200.10047 -200.10047 0.0033257383 0.0067872296 0.0072060722 -0.004016087 -200.10047 0 803400 -200.10047 -200.10047 0.00015100989 0.00016660983 0.00081456745 -0.00052814762 -200.10047 0 803500 -200.10047 -200.10047 -0.0010702812 0.0033303551 -0.0029835987 -0.0035576 -200.10047 0 803600 -200.10047 -200.10047 7.909637e-05 9.0657444e-05 7.4116377e-05 7.2515289e-05 -200.10047 0 803611 -200.10047 -200.10047 7.3106589e-06 9.2285853e-06 8.312759e-06 4.3906325e-06 -200.10047 0 Loop time of 48.9089 on 1 procs for 1116 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.09994784 -200.100470853 -200.100470853 Force two-norm initial, final = 0.28621 1.33855e-07 Force max component initial, final = 0.255901 3.74358e-08 Final line search alpha, max atom move = 0.5 1.87179e-08 Iterations, force evaluations = 1116 2232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.346 | 45.346 | 45.346 | 0.0 | 92.72 Neigh | 1.0905 | 1.0905 | 1.0905 | 0.0 | 2.23 Comm | 0.69615 | 0.69615 | 0.69615 | 0.0 | 1.42 Output | 0.00063252 | 0.00063252 | 0.00063252 | 0.0 | 0.00 Modify | 0.002759 | 0.002759 | 0.002759 | 0.0 | 0.01 Other | | 1.773 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74774 ave 74774 max 74774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74774 Ave neighs/atom = 644.603 Neighbor list builds = 95 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 803611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803611 -200.14214 -200.14214 -14.600119 38.245764 0.65781536 -82.703936 -200.14214 0 803700 -200.14302 -200.14302 1.3730253 0.16586741 2.5380532 1.4151553 -200.14302 0 803800 -200.14305 -200.14305 -0.30329925 -0.24770978 -0.82971423 0.16752625 -200.14305 0 803900 -200.14306 -200.14306 -0.056972737 -0.083468967 -0.1668086 0.079359359 -200.14306 0 804000 -200.14306 -200.14306 -0.16074901 -0.13774242 -0.26304962 -0.081455005 -200.14306 0 804100 -200.14306 -200.14306 -0.084855026 0.017100473 -0.056781718 -0.21488383 -200.14306 0 804200 -200.14306 -200.14306 0.0045919535 0.021073722 0.014353328 -0.021651189 -200.14306 0 804300 -200.14306 -200.14306 0.00063089774 0.00075839497 0.00065252119 0.00048177707 -200.14306 0 804400 -200.14306 -200.14306 -6.570804e-05 2.3244874e-05 -1.8384404e-05 -0.00020198459 -200.14306 0 804500 -200.14306 -200.14306 -1.2991649e-05 3.534735e-05 6.5837575e-05 -0.00014015987 -200.14306 0 804600 -200.14306 -200.14306 1.1297564e-05 6.0783047e-05 2.1383714e-05 -4.8274069e-05 -200.14306 0 804700 -200.14306 -200.14306 4.177941e-07 3.1427802e-07 4.7679049e-07 4.6231378e-07 -200.14306 0 804800 -200.14306 -200.14306 7.66838e-10 -1.5846712e-09 -1.0601948e-08 1.4487134e-08 -200.14306 0 804836 -200.14306 -200.14306 -1.2866068e-09 -3.2210107e-09 2.3902241e-09 -3.0290339e-09 -200.14306 0 Loop time of 53.4976 on 1 procs for 1225 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 = -200.14214432 -200.143058054 -200.143058054 Force two-norm initial, final = 0.374895 2.32738e-11 Force max component initial, final = 0.335532 1.30633e-11 Final line search alpha, max atom move = 1 1.30633e-11 Iterations, force evaluations = 1225 2449 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.337 | 49.337 | 49.337 | 0.0 | 92.22 Neigh | 1.1176 | 1.1176 | 1.1176 | 0.0 | 2.09 Comm | 0.86858 | 0.86858 | 0.86858 | 0.0 | 1.62 Output | 0.00068212 | 0.00068212 | 0.00068212 | 0.0 | 0.00 Modify | 0.019757 | 0.019757 | 0.019757 | 0.0 | 0.04 Other | | 2.154 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74826 ave 74826 max 74826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74826 Ave neighs/atom = 645.052 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 : 804836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804836 -200.19364 -200.19364 -17.445322 45.578341 1.5876731 -99.501981 -200.19364 0 804900 -200.19492 -200.19492 0.48967721 0.71964562 0.40026071 0.34912529 -200.19492 0 805000 -200.19496 -200.19496 0.72587022 0.25514947 0.85781296 1.0646482 -200.19496 0 805100 -200.19497 -200.19497 -0.9676135 -1.6066453 0.015600675 -1.3117959 -200.19497 0 805200 -200.19498 -200.19498 -0.13419572 -0.23125688 0.058714929 -0.2300452 -200.19498 0 805300 -200.19498 -200.19498 0.07926494 -0.10980599 0.15328912 0.19431169 -200.19498 0 805400 -200.19499 -200.19499 -0.013070681 -0.019366431 -0.09562803 0.075782418 -200.19499 0 805500 -200.19499 -200.19499 -0.020233806 -0.02029736 -0.006387589 -0.034016469 -200.19499 0 805600 -200.19499 -200.19499 -0.00031705335 -0.00056372359 0.00031315339 -0.00070058986 -200.19499 0 805700 -200.19499 -200.19499 0.00075415788 0.0005978334 0.00087752602 0.00078711424 -200.19499 0 805760 -200.19499 -200.19499 -0.00040579796 -0.0002988048 0.00021319488 -0.001131784 -200.19499 0 Loop time of 40.4636 on 1 procs for 924 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 = -200.193635146 -200.194985289 -200.194985289 Force two-norm initial, final = 0.450338 5.00592e-06 Force max component initial, final = 0.403619 4.59159e-06 Final line search alpha, max atom move = 1 4.59159e-06 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.237 | 37.237 | 37.237 | 0.0 | 92.03 Neigh | 1.0211 | 1.0211 | 1.0211 | 0.0 | 2.52 Comm | 0.5696 | 0.5696 | 0.5696 | 0.0 | 1.41 Output | 0.00050616 | 0.00050616 | 0.00050616 | 0.0 | 0.00 Modify | 0.0023508 | 0.0023508 | 0.0023508 | 0.0 | 0.01 Other | | 1.633 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74886 ave 74886 max 74886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74886 Ave neighs/atom = 645.569 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 : 805760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805760 -200.25282 -200.25282 -20.023287 50.188042 2.740444 -112.99835 -200.25282 0 805800 -200.25448 -200.25448 3.8609331 -5.1334048 5.4924982 11.223706 -200.25448 0 805900 -200.2546 -200.2546 0.22558929 0.4075008 0.1992942 0.069972869 -200.2546 0 806000 -200.2546 -200.2546 -0.032939481 -0.041758811 -0.11879756 0.061737928 -200.2546 0 806100 -200.2546 -200.2546 0.008662182 0.22904574 -0.16202674 -0.041032454 -200.2546 0 806200 -200.2546 -200.2546 0.00087750086 -0.0013016176 -0.0032083744 0.0071424946 -200.2546 0 806300 -200.2546 -200.2546 -0.014143578 -0.0072967647 -0.040533122 0.0053991519 -200.2546 0 806400 -200.2546 -200.2546 0.00030761675 -0.00031450371 -0.00055617284 0.0017935268 -200.2546 0 806500 -200.2546 -200.2546 7.1259208e-06 -0.0011746811 0.00061421382 0.00058184503 -200.2546 0 806600 -200.2546 -200.2546 7.8820641e-06 -1.6320805e-06 -5.4673381e-06 3.0745611e-05 -200.2546 0 806700 -200.2546 -200.2546 -1.4705689e-06 4.935971e-06 2.4940094e-06 -1.1841687e-05 -200.2546 0 806800 -200.2546 -200.2546 3.4028432e-08 -2.6207921e-07 4.4516412e-08 3.196481e-07 -200.2546 0 806819 -200.2546 -200.2546 -1.3020365e-08 2.9567504e-09 1.2215634e-07 -1.6417419e-07 -200.2546 0 Loop time of 44.9694 on 1 procs for 1059 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 = -200.252821743 -200.254599115 -200.254599115 Force two-norm initial, final = 0.508859 1.30491e-09 Force max component initial, final = 0.458276 6.65938e-10 Final line search alpha, max atom move = 1 6.65938e-10 Iterations, force evaluations = 1059 2117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.574 | 41.574 | 41.574 | 0.0 | 92.45 Neigh | 1.0198 | 1.0198 | 1.0198 | 0.0 | 2.27 Comm | 0.62721 | 0.62721 | 0.62721 | 0.0 | 1.39 Output | 0.00060272 | 0.00060272 | 0.00060272 | 0.0 | 0.00 Modify | 0.043541 | 0.043541 | 0.043541 | 0.0 | 0.10 Other | | 1.704 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74898 ave 74898 max 74898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74898 Ave neighs/atom = 645.672 Neighbor list builds = 92 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 806819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806819 -200.31759 -200.31759 -21.713313 51.951499 4.5683559 -121.65979 -200.31759 0 806900 -200.31961 -200.31961 -2.523951 -3.4966236 -0.89959919 -3.1756303 -200.31961 0 807000 -200.3197 -200.3197 -0.56356523 -1.5425549 -0.947419 0.79927828 -200.3197 0 807100 -200.31971 -200.31971 -0.017724416 0.20959903 -0.017272796 -0.24549949 -200.31971 0 807200 -200.31971 -200.31971 0.0075952272 -0.00019394331 -0.018702332 0.041681957 -200.31971 0 807300 -200.31971 -200.31971 -0.0046217635 0.011652203 0.0032352082 -0.028752702 -200.31971 0 807400 -200.31971 -200.31971 -0.0089838329 -0.0058209018 0.0008249953 -0.021955592 -200.31971 0 807500 -200.31971 -200.31971 0.022689389 0.02499112 0.024508819 0.018568227 -200.31971 0 807600 -200.31971 -200.31971 0.030979157 -0.036844543 0.071653188 0.058128827 -200.31971 0 807700 -200.31971 -200.31971 -0.0035765299 -0.0022270457 -0.0037046578 -0.0047978862 -200.31971 0 807800 -200.31971 -200.31971 -0.00017866669 -0.00015839971 -0.00083860699 0.00046100665 -200.31971 0 807817 -200.31971 -200.31971 -0.00021688292 -9.3964822e-05 -0.00018907056 -0.00036761337 -200.31971 0 Loop time of 41.735 on 1 procs for 998 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.317592725 -200.319707552 -200.319707552 Force two-norm initial, final = 0.544725 1.92251e-06 Force max component initial, final = 0.493296 1.49086e-06 Final line search alpha, max atom move = 1 1.49086e-06 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.856 | 37.856 | 37.856 | 0.0 | 90.71 Neigh | 1.4208 | 1.4208 | 1.4208 | 0.0 | 3.40 Comm | 0.90268 | 0.90268 | 0.90268 | 0.0 | 2.16 Output | 0.00055027 | 0.00055027 | 0.00055027 | 0.0 | 0.00 Modify | 0.0025129 | 0.0025129 | 0.0025129 | 0.0 | 0.01 Other | | 1.553 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74938 ave 74938 max 74938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74938 Ave neighs/atom = 646.017 Neighbor list builds = 128 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 807817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807817 -200.38522 -200.38522 -22.3512 50.752123 7.2234159 -125.02914 -200.38522 0 807900 -200.38746 -200.38746 4.5170839 -0.50934005 2.0880653 11.972527 -200.38746 0 808000 -200.38751 -200.38751 -0.27012946 -0.12624569 -0.74226084 0.058118154 -200.38751 0 808100 -200.38751 -200.38751 0.31716708 0.45315689 -0.026183927 0.52452827 -200.38751 0 808200 -200.38752 -200.38752 0.046266996 -0.24484853 0.022767916 0.36088161 -200.38752 0 808300 -200.38752 -200.38752 0.033438081 0.061539207 0.12465988 -0.085884843 -200.38752 0 808400 -200.38752 -200.38752 0.025023698 0.010937648 0.028348967 0.03578448 -200.38752 0 808500 -200.38752 -200.38752 -0.0024713721 -0.0046254568 -0.0033251207 0.00053646113 -200.38752 0 808600 -200.38752 -200.38752 -0.00049216978 0.0030460904 -0.0089724677 0.004449868 -200.38752 0 808700 -200.38752 -200.38752 -0.00010958946 -0.00014212637 -7.8452124e-05 -0.00010818989 -200.38752 0 808800 -200.38752 -200.38752 -1.22037e-06 -6.5470933e-07 -1.4344202e-06 -1.5719805e-06 -200.38752 0 808892 -200.38752 -200.38752 -2.2919241e-08 -5.5269957e-09 -5.430928e-10 -6.2687636e-08 -200.38752 0 Loop time of 45.9116 on 1 procs for 1075 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 = -200.385221161 -200.387515423 -200.387515423 Force two-norm initial, final = 0.556207 2.75261e-10 Force max component initial, final = 0.506839 2.54177e-10 Final line search alpha, max atom move = 1 2.54177e-10 Iterations, force evaluations = 1075 2150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.736 | 41.736 | 41.736 | 0.0 | 90.91 Neigh | 1.7246 | 1.7246 | 1.7246 | 0.0 | 3.76 Comm | 0.52273 | 0.52273 | 0.52273 | 0.0 | 1.14 Output | 0.00053835 | 0.00053835 | 0.00053835 | 0.0 | 0.00 Modify | 0.043344 | 0.043344 | 0.043344 | 0.0 | 0.09 Other | | 1.884 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74842 ave 74842 max 74842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74842 Ave neighs/atom = 645.19 Neighbor list builds = 140 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 808892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808892 -200.45239 -200.45239 -22.032611 45.592244 10.375375 -122.06545 -200.45239 0 808900 -200.45383 -200.45383 0.045918537 6.1979669 2.403305 -8.4635164 -200.45383 0 809000 -200.45461 -200.45461 -1.758964 -1.1002659 3.2289779 -7.405604 -200.45461 0 809100 -200.45464 -200.45464 -0.21960482 -0.58893378 -0.14607827 0.076197587 -200.45464 0 809200 -200.45464 -200.45464 0.21407224 0.2637325 0.11965219 0.25883204 -200.45464 0 809300 -200.45464 -200.45464 0.22333681 0.24015482 0.24709871 0.18275691 -200.45464 0 809400 -200.45464 -200.45464 -0.00031628482 -0.019284811 -0.0051785811 0.023514538 -200.45464 0 809500 -200.45464 -200.45464 0.046628719 0.014299194 0.098950267 0.026636695 -200.45464 0 809600 -200.45464 -200.45464 0.0030276896 0.0088111379 -0.0026454683 0.0029173992 -200.45464 0 809700 -200.45464 -200.45464 0.0020319447 0.0048229239 0.010058372 -0.0087854612 -200.45464 0 809800 -200.45464 -200.45464 2.497359e-05 -7.1590833e-05 -1.8187221e-05 0.00016469882 -200.45464 0 809900 -200.45464 -200.45464 8.2962619e-06 2.7359533e-05 -6.7537207e-06 4.2829736e-06 -200.45464 0 810000 -200.45464 -200.45464 -7.0785745e-07 8.139825e-07 1.3097878e-06 -4.2473427e-06 -200.45464 0 810100 -200.45464 -200.45464 1.2799576e-09 2.5575289e-09 1.4794758e-09 -1.9713186e-10 -200.45464 0 810152 -200.45464 -200.45464 6.9395376e-10 -1.0202218e-10 1.4894951e-09 6.943884e-10 -200.45464 0 Loop time of 49.0318 on 1 procs for 1260 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 = -200.452390807 -200.4546423 -200.4546423 Force two-norm initial, final = 0.538222 8.77384e-12 Force max component initial, final = 0.494708 6.03556e-12 Final line search alpha, max atom move = 1 6.03556e-12 Iterations, force evaluations = 1260 2520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.528 | 44.528 | 44.528 | 0.0 | 90.81 Neigh | 1.6544 | 1.6544 | 1.6544 | 0.0 | 3.37 Comm | 0.85047 | 0.85047 | 0.85047 | 0.0 | 1.73 Output | 0.00069809 | 0.00069809 | 0.00069809 | 0.0 | 0.00 Modify | 0.019159 | 0.019159 | 0.019159 | 0.0 | 0.04 Other | | 1.979 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74850 ave 74850 max 74850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74850 Ave neighs/atom = 645.259 Neighbor list builds = 140 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 : 810152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810152 -200.51528 -200.51528 -20.187265 37.128966 14.549414 -112.24018 -200.51528 0 810200 -200.5171 -200.5171 1.2845807 0.14714289 1.1280894 2.5785097 -200.5171 0 810300 -200.51723 -200.51723 -0.13282939 0.21753986 -0.89772834 0.28170029 -200.51723 0 810400 -200.51724 -200.51724 -0.080938894 0.038347106 -0.42578473 0.14462094 -200.51724 0 810500 -200.51724 -200.51724 -0.20760728 0.022017012 0.2026777 -0.84751655 -200.51724 0 810600 -200.51724 -200.51724 -0.0075395805 -0.01138741 -0.0004878626 -0.010743469 -200.51724 0 810700 -200.51724 -200.51724 0.0024591117 -0.0028449085 0.018851748 -0.0086295043 -200.51724 0 810800 -200.51724 -200.51724 -0.0015255515 -0.0060868735 0.0073928009 -0.0058825821 -200.51724 0 810860 -200.51724 -200.51724 5.2485654e-05 -0.0001504712 -0.00031038652 0.00061831468 -200.51724 0 Loop time of 26.2768 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 = -200.515275313 -200.517238527 -200.517238527 Force two-norm initial, final = 0.49067 6.50877e-06 Force max component initial, final = 0.454786 2.50594e-06 Final line search alpha, max atom move = 1 2.50594e-06 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.879 | 23.879 | 23.879 | 0.0 | 90.88 Neigh | 0.88918 | 0.88918 | 0.88918 | 0.0 | 3.38 Comm | 0.414 | 0.414 | 0.414 | 0.0 | 1.58 Output | 0.016715 | 0.016715 | 0.016715 | 0.0 | 0.06 Modify | 0.0016861 | 0.0016861 | 0.0016861 | 0.0 | 0.01 Other | | 1.076 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74858 ave 74858 max 74858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74858 Ave neighs/atom = 645.328 Neighbor list builds = 94 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 : 810860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810860 -200.56985 -200.56985 -17.749555 24.526247 19.019712 -96.794625 -200.56985 0 810900 -200.57111 -200.57111 1.9137298 -1.7364529 -2.8967003 10.374342 -200.57111 0 811000 -200.57132 -200.57132 -0.11953808 -0.3971322 0.37944855 -0.34093059 -200.57132 0 811100 -200.57132 -200.57132 0.13856486 0.43609742 0.069074038 -0.089476863 -200.57132 0 811200 -200.57132 -200.57132 0.12797718 0.40964454 -0.021775492 -0.0039374998 -200.57132 0 811300 -200.57132 -200.57132 0.01171369 0.040167413 -0.16299511 0.15796877 -200.57132 0 811400 -200.57132 -200.57132 -0.06430312 -0.059691045 -0.10672117 -0.026497142 -200.57132 0 811500 -200.57132 -200.57132 -0.011241712 -0.0062595102 -0.012486062 -0.014979563 -200.57132 0 811600 -200.57132 -200.57132 0.0011060332 0.00077547938 0.00010149599 0.0024411243 -200.57132 0 811700 -200.57132 -200.57132 -1.8074437e-06 -1.7287975e-06 -1.7368787e-06 -1.9566549e-06 -200.57132 0 811792 -200.57132 -200.57132 -7.8517238e-09 -1.1672515e-07 7.0160476e-08 2.3009498e-08 -200.57132 0 Loop time of 34.6143 on 1 procs for 932 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.569846714 -200.571323277 -200.571323277 Force two-norm initial, final = 0.418823 5.60696e-10 Force max component initial, final = 0.392123 4.727e-10 Final line search alpha, max atom move = 1 4.727e-10 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.819 | 31.819 | 31.819 | 0.0 | 91.93 Neigh | 1.101 | 1.101 | 1.101 | 0.0 | 3.18 Comm | 0.42842 | 0.42842 | 0.42842 | 0.0 | 1.24 Output | 0.00047016 | 0.00047016 | 0.00047016 | 0.0 | 0.00 Modify | 0.0022278 | 0.0022278 | 0.0022278 | 0.0 | 0.01 Other | | 1.263 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74862 ave 74862 max 74862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74862 Ave neighs/atom = 645.362 Neighbor list builds = 111 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 : 811792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811792 -200.61235 -200.61235 -13.712545 9.0361867 24.041062 -74.214883 -200.61235 0 811800 -200.61292 -200.61292 -1.7437499 6.7614874 -5.8367118 -6.1560252 -200.61292 0 811900 -200.61323 -200.61323 -1.9479391 -0.20890097 -3.1812893 -2.453627 -200.61323 0 812000 -200.61324 -200.61324 -0.75293977 -0.27685652 -1.8678542 -0.11410859 -200.61324 0 812100 -200.61324 -200.61324 -0.020677737 -0.52387947 -0.055384802 0.51723106 -200.61324 0 812200 -200.61325 -200.61325 -0.33344081 -0.40537398 -0.47600138 -0.11894706 -200.61325 0 812300 -200.61325 -200.61325 0.072735483 0.094621312 0.14250899 -0.018923855 -200.61325 0 812400 -200.61325 -200.61325 -0.047846747 0.056112759 -0.0097032379 -0.18994976 -200.61325 0 812500 -200.61325 -200.61325 0.053142964 0.30232438 -0.32818012 0.18528463 -200.61325 0 812600 -200.61325 -200.61325 -0.0032048459 -0.0044669049 -0.0038865059 -0.0012611268 -200.61325 0 812664 -200.61325 -200.61325 0.0015517732 -0.00059411431 -0.0018031128 0.0070525466 -200.61325 0 Loop time of 32.7157 on 1 procs for 872 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.612353515 -200.613247695 -200.613247695 Force two-norm initial, final = 0.323603 2.97531e-05 Force max component initial, final = 0.3006 2.85706e-05 Final line search alpha, max atom move = 1 2.85706e-05 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.644 | 29.644 | 29.644 | 0.0 | 90.61 Neigh | 1.329 | 1.329 | 1.329 | 0.0 | 4.06 Comm | 0.5109 | 0.5109 | 0.5109 | 0.0 | 1.56 Output | 0.00049043 | 0.00049043 | 0.00049043 | 0.0 | 0.00 Modify | 0.038783 | 0.038783 | 0.038783 | 0.0 | 0.12 Other | | 1.193 | | | 3.65 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: 74882 ave 74882 max 74882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74882 Ave neighs/atom = 645.534 Neighbor list builds = 135 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 : 812664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812664 -200.63997 -200.63997 -8.7545462 -7.775452 29.159243 -47.647429 -200.63997 0 812700 -200.64032 -200.64032 0.38966286 -0.11335863 -0.038385202 1.3207324 -200.64032 0 812800 -200.64034 -200.64034 -1.4204486 -0.61877148 -2.109753 -1.5328212 -200.64034 0 812900 -200.64035 -200.64035 -0.31194013 -0.56149919 -0.49558134 0.12126014 -200.64035 0 813000 -200.64035 -200.64035 0.22842592 0.44179197 0.32364911 -0.080163318 -200.64035 0 813100 -200.64036 -200.64036 0.10019425 0.035082863 0.16810782 0.09739208 -200.64036 0 813200 -200.64036 -200.64036 -0.00022050979 0.0016768737 -0.0011943287 -0.0011440743 -200.64036 0 813300 -200.64036 -200.64036 -0.00018349808 0.0013030277 -0.00063591168 -0.0012176103 -200.64036 0 813380 -200.64036 -200.64036 -3.6834928e-07 -1.3221612e-05 4.1890186e-05 -2.9773622e-05 -200.64036 0 Loop time of 26.1065 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.639973588 -200.640358951 -200.640358951 Force two-norm initial, final = 0.231692 3.06267e-06 Force max component initial, final = 0.192967 7.70932e-07 Final line search alpha, max atom move = 0.5 3.85466e-07 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.152 | 24.152 | 24.152 | 0.0 | 92.51 Neigh | 0.41614 | 0.41614 | 0.41614 | 0.0 | 1.59 Comm | 0.34295 | 0.34295 | 0.34295 | 0.0 | 1.31 Output | 0.00040507 | 0.00040507 | 0.00040507 | 0.0 | 0.00 Modify | 0.0017388 | 0.0017388 | 0.0017388 | 0.0 | 0.01 Other | | 1.193 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74858 ave 74858 max 74858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74858 Ave neighs/atom = 645.328 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 : 813380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813380 -200.65142 -200.65142 -3.4607104 -24.907138 33.677682 -19.152676 -200.65142 0 813400 -200.6515 -200.6515 0.15343188 0.072732728 4.4388702 -4.0513073 -200.6515 0 813500 -200.65151 -200.65151 0.39103715 0.41649518 0.70534614 0.051270127 -200.65151 0 813600 -200.65151 -200.65151 0.30115166 0.29739043 0.20122813 0.40483641 -200.65151 0 813700 -200.65151 -200.65151 0.18905601 0.058504169 0.10033508 0.40832878 -200.65151 0 813800 -200.65151 -200.65151 -0.081656479 -0.10929427 0.13659017 -0.27226535 -200.65151 0 813900 -200.65151 -200.65151 -0.019477863 -0.047748488 0.0094334248 -0.020118525 -200.65151 0 814000 -200.65151 -200.65151 0.015780412 -0.011385535 0.025176004 0.033550765 -200.65151 0 814100 -200.65151 -200.65151 3.1225116e-05 -0.0001511164 -0.00089513051 0.0011399223 -200.65151 0 814200 -200.65151 -200.65151 -0.0029329778 -0.0015741105 -0.0024180504 -0.0048067724 -200.65151 0 814300 -200.65151 -200.65151 0.0016078635 0.0021556854 0.0019027254 0.00076517978 -200.65151 0 814400 -200.65151 -200.65151 2.4722977e-06 0.00010710934 -0.00068871877 0.00058902632 -200.65151 0 814410 -200.65151 -200.65151 -7.1854762e-05 9.8958133e-05 -0.00063984272 0.0003253203 -200.65151 0 Loop time of 37.1847 on 1 procs for 1030 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.651423003 -200.651514636 -200.651514636 Force two-norm initial, final = 0.187284 3.01448e-06 Force max component initial, final = 0.13638 2.59049e-06 Final line search alpha, max atom move = 1 2.59049e-06 Iterations, force evaluations = 1030 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.605 | 34.605 | 34.605 | 0.0 | 93.06 Neigh | 0.29091 | 0.29091 | 0.29091 | 0.0 | 0.78 Comm | 0.71809 | 0.71809 | 0.71809 | 0.0 | 1.93 Output | 0.016974 | 0.016974 | 0.016974 | 0.0 | 0.05 Modify | 0.0024261 | 0.0024261 | 0.0024261 | 0.0 | 0.01 Other | | 1.551 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74842 ave 74842 max 74842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74842 Ave neighs/atom = 645.19 Neighbor list builds = 28 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 814410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814410 -200.64729 -200.64729 1.3362961 -40.697186 36.67176 8.0343143 -200.64729 0 814500 -200.64734 -200.64734 0.030596654 0.076918766 -0.075271669 0.090142865 -200.64734 0 814600 -200.64734 -200.64734 0.16004163 -0.021648434 -0.049729539 0.55150285 -200.64734 0 814700 -200.64734 -200.64734 0.0017706951 -0.009644626 0.026435516 -0.011478804 -200.64734 0 814800 -200.64734 -200.64734 0.0024260094 0.0014555364 0.0036481021 0.0021743897 -200.64734 0 814900 -200.64734 -200.64734 0.0011854666 0.0032334709 0.00011156628 0.0002113625 -200.64734 0 815000 -200.64734 -200.64734 2.5499704e-05 0.00013711929 9.8645063e-05 -0.00015926525 -200.64734 0 815022 -200.64734 -200.64734 1.6210275e-07 -2.4139407e-05 4.6066754e-06 2.0019039e-05 -200.64734 0 Loop time of 22.0236 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 = -200.647285658 -200.647343339 -200.647343339 Force two-norm initial, final = 0.224379 1.30989e-07 Force max component initial, final = 0.164801 9.77775e-08 Final line search alpha, max atom move = 1 9.77775e-08 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.785 | 20.785 | 20.785 | 0.0 | 94.37 Neigh | 0.14951 | 0.14951 | 0.14951 | 0.0 | 0.68 Comm | 0.30785 | 0.30785 | 0.30785 | 0.0 | 1.40 Output | 0.00032735 | 0.00032735 | 0.00032735 | 0.0 | 0.00 Modify | 0.01772 | 0.01772 | 0.01772 | 0.0 | 0.08 Other | | 0.7635 | | | 3.47 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: 74770 ave 74770 max 74770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74770 Ave neighs/atom = 644.569 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 : 815022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815022 -200.62985 -200.62985 5.7505107 -52.773329 38.518748 31.506113 -200.62985 0 815100 -200.63006 -200.63006 1.1165978 0.070891185 0.68058407 2.5983181 -200.63006 0 815200 -200.63007 -200.63007 -0.7208918 -1.329933 -0.42416316 -0.40857928 -200.63007 0 815300 -200.63007 -200.63007 0.071185253 0.10855416 0.35132721 -0.24632561 -200.63007 0 815400 -200.63007 -200.63007 0.017571403 -0.23501577 0.10574565 0.18198434 -200.63007 0 815500 -200.63007 -200.63007 -0.045793151 -0.074192966 -0.0017656474 -0.061420839 -200.63007 0 815600 -200.63007 -200.63007 -0.043014322 -0.090947093 -0.056843649 0.018747775 -200.63007 0 815700 -200.63007 -200.63007 0.014029697 0.020841087 0.0087771371 0.012470866 -200.63007 0 815800 -200.63007 -200.63007 0.0026355053 0.0054754575 -0.0087656913 0.01119675 -200.63007 0 815900 -200.63007 -200.63007 -1.3028973e-05 8.922152e-05 -0.00025977065 0.00013146221 -200.63007 0 816000 -200.63007 -200.63007 9.7085591e-05 0.00013546563 0.00015394655 1.8445981e-06 -200.63007 0 816100 -200.63007 -200.63007 -2.0084113e-07 2.9980971e-05 -2.6189297e-05 -4.3941977e-06 -200.63007 0 816200 -200.63007 -200.63007 6.0413311e-09 7.9929068e-09 6.507025e-09 3.6240614e-09 -200.63007 0 816283 -200.63007 -200.63007 5.996671e-10 6.6961227e-10 1.0968435e-09 3.2545512e-11 -200.63007 0 Loop time of 45.8029 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 = -200.629854806 -200.630073206 -200.630073206 Force two-norm initial, final = 0.294865 1.06643e-11 Force max component initial, final = 0.213705 4.44076e-12 Final line search alpha, max atom move = 1 4.44076e-12 Iterations, force evaluations = 1261 2522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.613 | 42.613 | 42.613 | 0.0 | 93.03 Neigh | 0.67335 | 0.67335 | 0.67335 | 0.0 | 1.47 Comm | 0.70275 | 0.70275 | 0.70275 | 0.0 | 1.53 Output | 0.00073195 | 0.00073195 | 0.00073195 | 0.0 | 0.00 Modify | 0.003094 | 0.003094 | 0.003094 | 0.0 | 0.01 Other | | 1.81 | | | 3.95 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: 74790 ave 74790 max 74790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74790 Ave neighs/atom = 644.741 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 : 816283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816283 -200.60259 -200.60259 8.9236864 -60.921432 38.33107 49.361421 -200.60259 0 816300 -200.60298 -200.60298 4.0865924 15.414076 -5.0361297 1.8818307 -200.60298 0 816400 -200.60304 -200.60304 -0.27219957 -0.67411918 0.090381478 -0.23286101 -200.60304 0 816500 -200.60304 -200.60304 0.11576683 0.38227947 0.54417478 -0.57915376 -200.60304 0 816600 -200.60304 -200.60304 -0.067086892 -0.026451437 -0.11387317 -0.060936068 -200.60304 0 816700 -200.60304 -200.60304 -0.0060154936 0.0707708 -0.0069205028 -0.081896778 -200.60304 0 816800 -200.60304 -200.60304 -0.013761858 -0.0080316795 -0.018984897 -0.014268998 -200.60304 0 816900 -200.60304 -200.60304 0.0085336039 0.012383948 0.004832097 0.0083847668 -200.60304 0 817000 -200.60304 -200.60304 0.0015244852 0.0037064299 0.0030009911 -0.0021339653 -200.60304 0 817100 -200.60304 -200.60304 -0.00043306565 -0.00073228019 -0.00040600849 -0.00016090826 -200.60304 0 817200 -200.60304 -200.60304 -0.00015224687 -0.00013450142 -0.00019453396 -0.00012770522 -200.60304 0 817300 -200.60304 -200.60304 2.3544514e-05 2.9469981e-05 3.0826806e-05 1.0336756e-05 -200.60304 0 817387 -200.60304 -200.60304 -7.5107301e-06 -1.1123642e-05 -5.8893532e-06 -5.519195e-06 -200.60304 0 Loop time of 39.7764 on 1 procs for 1104 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.602591994 -200.603040857 -200.603040857 Force two-norm initial, final = 0.355682 6.37789e-08 Force max component initial, final = 0.246713 4.50676e-08 Final line search alpha, max atom move = 1 4.50676e-08 Iterations, force evaluations = 1104 2207 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.217 | 37.217 | 37.217 | 0.0 | 93.57 Neigh | 0.40852 | 0.40852 | 0.40852 | 0.0 | 1.03 Comm | 0.64482 | 0.64482 | 0.64482 | 0.0 | 1.62 Output | 0.0006156 | 0.0006156 | 0.0006156 | 0.0 | 0.00 Modify | 0.002629 | 0.002629 | 0.002629 | 0.0 | 0.01 Other | | 1.502 | | | 3.78 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: 74750 ave 74750 max 74750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74750 Ave neighs/atom = 644.397 Neighbor list builds = 40 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 817387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817387 -200.5695 -200.5695 10.816962 -63.977432 36.495098 59.933221 -200.5695 0 817400 -200.56999 -200.56999 5.7063785 1.8463617 8.6794387 6.5933352 -200.56999 0 817500 -200.57011 -200.57011 -0.25115674 -0.83677975 0.029021622 0.054287919 -200.57011 0 817600 -200.57011 -200.57011 -0.51820293 -0.15429859 -0.46829117 -0.93201904 -200.57011 0 817700 -200.57012 -200.57012 -0.53697365 -0.67737023 0.53416711 -1.4677178 -200.57012 0 817800 -200.57012 -200.57012 0.10571861 0.24742885 0.060384185 0.0093427932 -200.57012 0 817841 -200.57012 -200.57012 -0.00067256395 -0.013203242 0.0025993078 0.0085862427 -200.57012 0 Loop time of 16.8034 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 = -200.569496872 -200.570118798 -200.570118798 Force two-norm initial, final = 0.387622 7.97804e-05 Force max component initial, final = 0.259109 5.34984e-05 Final line search alpha, max atom move = 1 5.34984e-05 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.268 | 15.268 | 15.268 | 0.0 | 90.86 Neigh | 0.4932 | 0.4932 | 0.4932 | 0.0 | 2.94 Comm | 0.43059 | 0.43059 | 0.43059 | 0.0 | 2.56 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.00 Modify | 0.001086 | 0.001086 | 0.001086 | 0.0 | 0.01 Other | | 0.6104 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74602 ave 74602 max 74602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74602 Ave neighs/atom = 643.121 Neighbor list builds = 48 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 817841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817841 -200.53441 -200.53441 12.048405 -62.558786 33.528538 65.175463 -200.53441 0 817900 -200.53508 -200.53508 0.66405015 0.70053045 0.66609682 0.62552316 -200.53508 0 818000 -200.5351 -200.5351 -0.17955463 -0.073673681 -0.29380171 -0.17118851 -200.5351 0 818100 -200.5351 -200.5351 0.020560543 0.027301973 -0.027481804 0.061861459 -200.5351 0 818200 -200.5351 -200.5351 -0.044170293 -0.046642292 -0.042580604 -0.043287984 -200.5351 0 818300 -200.5351 -200.5351 0.037565808 0.052365542 -0.0015008828 0.061832765 -200.5351 0 818400 -200.5351 -200.5351 0.012273018 -0.00054356107 0.014745839 0.022616777 -200.5351 0 818500 -200.5351 -200.5351 0.039014896 0.030155871 0.04306019 0.043828626 -200.5351 0 818600 -200.5351 -200.5351 0.022928168 0.041545532 0.016927982 0.01031099 -200.5351 0 818700 -200.5351 -200.5351 -0.0042343666 -0.0068962906 -0.0096455119 0.0038387028 -200.5351 0 818800 -200.5351 -200.5351 -0.00062751845 5.8816638e-05 0.00065256578 -0.0025939378 -200.5351 0 818900 -200.5351 -200.5351 -0.0056387171 -0.0064074867 -0.0073337036 -0.0031749609 -200.5351 0 819000 -200.5351 -200.5351 1.4564235e-06 -0.0010607349 0.0028034603 -0.001738356 -200.5351 0 819100 -200.5351 -200.5351 -2.0322268e-05 -0.00016036725 -0.00010535028 0.00020475073 -200.5351 0 819200 -200.5351 -200.5351 -3.0941549e-05 -1.8282954e-05 -4.8810908e-05 -2.5730784e-05 -200.5351 0 819300 -200.5351 -200.5351 -4.4881481e-05 -4.1028486e-05 -1.9267795e-05 -7.4348161e-05 -200.5351 0 819400 -200.5351 -200.5351 -7.0368009e-07 -1.1962502e-06 -1.0223446e-06 1.0755451e-07 -200.5351 0 819500 -200.5351 -200.5351 -1.329342e-08 -1.1923324e-08 1.0829533e-08 -3.8786468e-08 -200.5351 0 819587 -200.5351 -200.5351 3.2325937e-09 9.1925109e-09 1.5663379e-09 -1.0610677e-09 -200.5351 0 Loop time of 62.8163 on 1 procs for 1746 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.534414795 -200.535102388 -200.535102388 Force two-norm initial, final = 0.393702 4.40859e-11 Force max component initial, final = 0.263987 3.72505e-11 Final line search alpha, max atom move = 1 3.72505e-11 Iterations, force evaluations = 1746 3491 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.775 | 58.775 | 58.775 | 0.0 | 93.57 Neigh | 0.55754 | 0.55754 | 0.55754 | 0.0 | 0.89 Comm | 0.95645 | 0.95645 | 0.95645 | 0.0 | 1.52 Output | 0.00092626 | 0.00092626 | 0.00092626 | 0.0 | 0.00 Modify | 0.057152 | 0.057152 | 0.057152 | 0.0 | 0.09 Other | | 2.47 | | | 3.93 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: 74334 ave 74334 max 74334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74334 Ave neighs/atom = 640.81 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 : 819587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819587 -200.50076 -200.50076 11.341433 -57.19169 28.907309 62.308679 -200.50076 0 819600 -200.50128 -200.50128 0.60206836 -14.559561 5.5043656 10.861401 -200.50128 0 819700 -200.50138 -200.50138 -0.029792779 -0.043389448 0.099768618 -0.14575751 -200.50138 0 819800 -200.50139 -200.50139 -0.27447244 -0.33411655 -0.067930602 -0.42137015 -200.50139 0 819900 -200.50139 -200.50139 -0.068046567 -0.11184875 -0.0033434588 -0.088947491 -200.50139 0 820000 -200.50139 -200.50139 0.02096722 0.047534799 0.061619515 -0.046252656 -200.50139 0 820100 -200.50139 -200.50139 0.0055585031 0.0070324168 0.010905273 -0.0012621808 -200.50139 0 820200 -200.50139 -200.50139 -8.3130261e-06 -0.0016435581 -0.0019656158 0.0035842348 -200.50139 0 820300 -200.50139 -200.50139 1.5390361e-06 -0.00028072199 0.00023047255 5.4866549e-05 -200.50139 0 820400 -200.50139 -200.50139 0.00019592383 0.00056663374 0.00039135729 -0.00037021954 -200.50139 0 820500 -200.50139 -200.50139 1.4880153e-05 0.00010934049 -6.9737234e-05 5.0372089e-06 -200.50139 0 820600 -200.50139 -200.50139 -0.00018157535 -0.00010295213 -0.00025529158 -0.00018648235 -200.50139 0 820617 -200.50139 -200.50139 -0.00014435547 -0.00016597497 -0.00011450674 -0.00015258471 -200.50139 0 Loop time of 37.4348 on 1 procs for 1030 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.500764837 -200.501388244 -200.501388244 Force two-norm initial, final = 0.365456 1.30241e-06 Force max component initial, final = 0.252403 6.72616e-07 Final line search alpha, max atom move = 1 6.72616e-07 Iterations, force evaluations = 1030 2059 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.672 | 34.672 | 34.672 | 0.0 | 92.62 Neigh | 0.6773 | 0.6773 | 0.6773 | 0.0 | 1.81 Comm | 0.53529 | 0.53529 | 0.53529 | 0.0 | 1.43 Output | 0.00058413 | 0.00058413 | 0.00058413 | 0.0 | 0.00 Modify | 0.018805 | 0.018805 | 0.018805 | 0.0 | 0.05 Other | | 1.531 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74290 ave 74290 max 74290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74290 Ave neighs/atom = 640.431 Neighbor list builds = 63 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 820617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820617 -200.47133 -200.47133 10.029182 -48.754015 23.727914 55.113648 -200.47133 0 820700 -200.47179 -200.47179 1.3701779 2.3193076 2.8425965 -1.0513703 -200.47179 0 820800 -200.4718 -200.4718 0.24648454 0.4353496 0.21375488 0.090349146 -200.4718 0 820900 -200.4718 -200.4718 -0.028569777 -0.0070696949 -0.01616248 -0.062477156 -200.4718 0 821000 -200.4718 -200.4718 0.013910984 0.012478569 0.025733339 0.0035210455 -200.4718 0 821100 -200.4718 -200.4718 0.028889207 0.032804466 0.013131419 0.040731735 -200.4718 0 821200 -200.4718 -200.4718 0.029635896 0.021703567 0.034507764 0.032696356 -200.4718 0 821300 -200.4718 -200.4718 0.0088694951 0.012419185 0.020666162 -0.0064768623 -200.4718 0 821400 -200.4718 -200.4718 -0.0015811873 -0.028271211 0.00017026893 0.02335738 -200.4718 0 821500 -200.4718 -200.4718 -0.0044758438 -0.0074278038 -0.0027802328 -0.0032194947 -200.4718 0 821600 -200.4718 -200.4718 -7.5711605e-05 1.4796766e-07 -8.8567703e-05 -0.00013871508 -200.4718 0 821697 -200.4718 -200.4718 1.0416081e-05 2.3858346e-05 -3.5862868e-06 1.0976184e-05 -200.4718 0 Loop time of 39.1779 on 1 procs for 1080 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.471326643 -200.471800046 -200.471800046 Force two-norm initial, final = 0.316234 1.07991e-07 Force max component initial, final = 0.223276 9.66883e-08 Final line search alpha, max atom move = 1 9.66883e-08 Iterations, force evaluations = 1080 2160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.712 | 36.712 | 36.712 | 0.0 | 93.71 Neigh | 0.47722 | 0.47722 | 0.47722 | 0.0 | 1.22 Comm | 0.47701 | 0.47701 | 0.47701 | 0.0 | 1.22 Output | 0.00053024 | 0.00053024 | 0.00053024 | 0.0 | 0.00 Modify | 0.0024788 | 0.0024788 | 0.0024788 | 0.0 | 0.01 Other | | 1.509 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74214 ave 74214 max 74214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74214 Ave neighs/atom = 639.776 Neighbor list builds = 46 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 821697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821697 -200.4482 -200.4482 7.7893678 -37.393278 17.622756 43.138625 -200.4482 0 821700 -200.44824 -200.44824 -3.5349516 -1.4318441 -14.946202 5.7731915 -200.44824 0 821800 -200.44848 -200.44848 -1.2363173 -1.0892967 -2.5721311 -0.04752419 -200.44848 0 821900 -200.44849 -200.44849 -0.20149036 -0.39469766 -0.48331531 0.2735419 -200.44849 0 822000 -200.44849 -200.44849 -0.015651195 -0.11477504 -0.094495993 0.16231745 -200.44849 0 822100 -200.44849 -200.44849 0.17820919 0.2662741 0.22362887 0.044724593 -200.44849 0 822200 -200.44849 -200.44849 0.070164399 0.11565959 0.030974041 0.063859569 -200.44849 0 822300 -200.44849 -200.44849 0.076438144 0.1208366 0.019458042 0.089019792 -200.44849 0 822400 -200.44849 -200.44849 0.0045951595 -0.011002447 0.037596034 -0.012808108 -200.44849 0 822500 -200.44849 -200.44849 0.001890001 -0.005854571 0.00043283139 0.011091743 -200.44849 0 822600 -200.44849 -200.44849 -0.00079294558 -0.0023933656 -0.00041687215 0.00043140097 -200.44849 0 822700 -200.44849 -200.44849 -0.00033039001 -0.00064609348 0.0013905861 -0.0017356626 -200.44849 0 822800 -200.44849 -200.44849 3.5745466e-06 -2.9133259e-05 2.6171996e-05 1.3684903e-05 -200.44849 0 822819 -200.44849 -200.44849 8.4563965e-06 2.0392643e-05 -2.5321122e-05 3.0297668e-05 -200.44849 0 Loop time of 40.9296 on 1 procs for 1122 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.448197809 -200.448488959 -200.448488959 Force two-norm initial, final = 0.244492 1.92764e-07 Force max component initial, final = 0.174779 1.22743e-07 Final line search alpha, max atom move = 1 1.22743e-07 Iterations, force evaluations = 1122 2243 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.741 | 37.741 | 37.741 | 0.0 | 92.21 Neigh | 0.80673 | 0.80673 | 0.80673 | 0.0 | 1.97 Comm | 0.70089 | 0.70089 | 0.70089 | 0.0 | 1.71 Output | 0.00068092 | 0.00068092 | 0.00068092 | 0.0 | 0.00 Modify | 0.01891 | 0.01891 | 0.01891 | 0.0 | 0.05 Other | | 1.662 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74366 ave 74366 max 74366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74366 Ave neighs/atom = 641.086 Neighbor list builds = 77 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 : 822819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822819 -200.43288 -200.43288 5.1740693 -24.398809 11.194562 28.726455 -200.43288 0 822900 -200.433 -200.433 1.0622836 1.502472 1.6070707 0.077308136 -200.433 0 823000 -200.43301 -200.43301 0.12304233 -0.30515311 0.40431848 0.26996163 -200.43301 0 823100 -200.43301 -200.43301 0.12463444 -0.024525002 0.26170295 0.13672536 -200.43301 0 823200 -200.43301 -200.43301 -0.052847317 0.039221267 -0.10616934 -0.091593881 -200.43301 0 823300 -200.43301 -200.43301 -0.029141951 -0.038772369 -0.041625277 -0.0070282058 -200.43301 0 823400 -200.43301 -200.43301 -0.011594808 -0.019231522 -0.030771639 0.015218737 -200.43301 0 823500 -200.43301 -200.43301 -0.0070469304 -0.0076599775 -0.0055427368 -0.0079380769 -200.43301 0 823600 -200.43301 -200.43301 1.3676199e-08 -2.9518626e-07 -2.0825851e-07 5.4447336e-07 -200.43301 0 823700 -200.43301 -200.43301 9.8500785e-09 7.5675973e-09 3.2696458e-08 -1.071382e-08 -200.43301 0 823737 -200.43301 -200.43301 -1.0089893e-08 -6.2662538e-09 -8.6391439e-09 -1.536428e-08 -200.43301 0 Loop time of 33.4368 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 = -200.432877184 -200.433006948 -200.433006948 Force two-norm initial, final = 0.160952 8.32705e-11 Force max component initial, final = 0.116396 6.22507e-11 Final line search alpha, max atom move = 1 6.22507e-11 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.035 | 31.035 | 31.035 | 0.0 | 92.82 Neigh | 0.56615 | 0.56615 | 0.56615 | 0.0 | 1.69 Comm | 0.59913 | 0.59913 | 0.59913 | 0.0 | 1.79 Output | 0.00051332 | 0.00051332 | 0.00051332 | 0.0 | 0.00 Modify | 0.034722 | 0.034722 | 0.034722 | 0.0 | 0.10 Other | | 1.202 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9394 ave 9394 max 9394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74346 ave 74346 max 74346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74346 Ave neighs/atom = 640.914 Neighbor list builds = 54 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 823737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823737 -200.42625 -200.42625 2.0799873 -10.674757 4.693589 12.22113 -200.42625 0 823800 -200.42628 -200.42628 -0.030776511 -0.18616525 0.28572474 -0.19188903 -200.42628 0 823900 -200.42628 -200.42628 -0.03236999 -0.086781195 0.074268589 -0.084597364 -200.42628 0 824000 -200.42628 -200.42628 0.21848386 0.16309507 0.19089191 0.3014646 -200.42628 0 824100 -200.42628 -200.42628 0.096216333 -0.019457456 0.11435326 0.19375319 -200.42628 0 824190 -200.42628 -200.42628 0.00027850518 0.0014979269 0.00071863705 -0.0013810484 -200.42628 0 Loop time of 16.3954 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 = -200.426250065 -200.426276993 -200.426276993 Force two-norm initial, final = 0.0692492 1.76245e-05 Force max component initial, final = 0.0495209 6.07016e-06 Final line search alpha, max atom move = 1 6.07016e-06 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.287 | 15.287 | 15.287 | 0.0 | 93.24 Neigh | 0.14573 | 0.14573 | 0.14573 | 0.0 | 0.89 Comm | 0.25399 | 0.25399 | 0.25399 | 0.0 | 1.55 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.00 Modify | 0.0010586 | 0.0010586 | 0.0010586 | 0.0 | 0.01 Other | | 0.7073 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74390 ave 74390 max 74390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74390 Ave neighs/atom = 641.293 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 : 824190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824190 -200.42869 -200.42869 -0.86547665 3.5850388 -1.76653 -4.4149387 -200.42869 0 824200 -200.42869 -200.42869 0.29769828 1.0035241 -0.098039829 -0.012389408 -200.42869 0 824300 -200.42869 -200.42869 -0.022940038 -0.015145465 0.025494827 -0.079169476 -200.42869 0 824400 -200.42869 -200.42869 0.0075135944 -0.040683852 0.02141065 0.041813985 -200.42869 0 824462 -200.42869 -200.42869 -0.0021504624 -0.0043321588 -0.0017043375 -0.00041489083 -200.42869 0 Loop time of 9.8248 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 = -200.428687928 -200.428694253 -200.428694253 Force two-norm initial, final = 0.0246639 2.90282e-05 Force max component initial, final = 0.01789 1.75542e-05 Final line search alpha, max atom move = 1 1.75542e-05 Iterations, force evaluations = 272 544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2411 | 9.2411 | 9.2411 | 0.0 | 94.06 Neigh | 0.048312 | 0.048312 | 0.048312 | 0.0 | 0.49 Comm | 0.078603 | 0.078603 | 0.078603 | 0.0 | 0.80 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.00 Modify | 0.00064564 | 0.00064564 | 0.00064564 | 0.0 | 0.01 Other | | 0.456 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74382 ave 74382 max 74382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74382 Ave neighs/atom = 641.224 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 824462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824462 -200.44004 -200.44004 -3.6724235 17.779665 -7.9432147 -20.853721 -200.44004 0 824500 -200.44011 -200.44011 -0.16791351 0.038404888 -0.18607113 -0.35607429 -200.44011 0 824600 -200.44011 -200.44011 0.089345587 0.43761643 0.19830562 -0.36788529 -200.44011 0 824700 -200.44011 -200.44011 0.047409341 -0.17381464 0.0033515094 0.31269115 -200.44011 0 824800 -200.44011 -200.44011 -0.19644512 -0.17686193 -0.011465124 -0.4010083 -200.44011 0 824900 -200.44011 -200.44011 -0.014274151 -0.017104748 -0.016090513 -0.0096271931 -200.44011 0 825000 -200.44011 -200.44011 -0.00058695215 -0.002286705 -0.00016745238 0.00069330093 -200.44011 0 825100 -200.44011 -200.44011 -0.00037207295 -0.00057576351 0.0021167223 -0.0026571776 -200.44011 0 825200 -200.44011 -200.44011 -0.00011825349 4.8233488e-05 -0.00021347149 -0.00018952246 -200.44011 0 825300 -200.44011 -200.44011 0.00023487873 0.00032425614 0.00035403449 2.634557e-05 -200.44011 0 825400 -200.44011 -200.44011 9.5345803e-05 -1.1519414e-05 4.0652254e-06 0.0002934916 -200.44011 0 825500 -200.44011 -200.44011 -1.4835754e-05 -3.4291805e-05 -7.9870963e-05 6.9655506e-05 -200.44011 0 825569 -200.44011 -200.44011 -1.167658e-06 1.494839e-05 8.7446349e-06 -2.7195999e-05 -200.44011 0 Loop time of 39.8018 on 1 procs for 1107 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.44004217 -200.440112015 -200.440112015 Force two-norm initial, final = 0.116829 1.3079e-07 Force max component initial, final = 0.084502 1.10206e-07 Final line search alpha, max atom move = 1 1.10206e-07 Iterations, force evaluations = 1107 2214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.452 | 37.452 | 37.452 | 0.0 | 94.10 Neigh | 0.18623 | 0.18623 | 0.18623 | 0.0 | 0.47 Comm | 0.68442 | 0.68442 | 0.68442 | 0.0 | 1.72 Output | 0.00058341 | 0.00058341 | 0.00058341 | 0.0 | 0.00 Modify | 0.0025923 | 0.0025923 | 0.0025923 | 0.0 | 0.01 Other | | 1.476 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74390 ave 74390 max 74390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74390 Ave neighs/atom = 641.293 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 : 825569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825569 -200.45965 -200.45965 -6.6045959 30.61394 -14.340717 -36.087012 -200.45965 0 825600 -200.45984 -200.45984 1.0400908 1.6524991 1.3723412 0.095432088 -200.45984 0 825700 -200.45986 -200.45986 0.07090778 0.11298477 0.0011913479 0.098547227 -200.45986 0 825800 -200.45986 -200.45986 -0.023822857 -0.061870814 0.040422014 -0.050019771 -200.45986 0 825900 -200.45986 -200.45986 -0.048489339 0.038540389 -0.12263532 -0.061373084 -200.45986 0 826000 -200.45986 -200.45986 -0.0080978572 -0.036024159 -0.02854372 0.040274308 -200.45986 0 826100 -200.45986 -200.45986 0.011215958 0.029828994 0.031740142 -0.027921262 -200.45986 0 826200 -200.45986 -200.45986 -0.0091538126 0.0029574568 -0.0091508851 -0.021268009 -200.45986 0 826300 -200.45986 -200.45986 0.0079069238 -0.00014098046 0.016336461 0.0075252906 -200.45986 0 826331 -200.45986 -200.45986 -0.0010247483 -0.0031065272 -0.0024639931 0.0024962753 -200.45986 0 Loop time of 27.6257 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 = -200.45965325 -200.45985795 -200.45985795 Force two-norm initial, final = 0.202378 2.19316e-05 Force max component initial, final = 0.146224 1.25848e-05 Final line search alpha, max atom move = 1 1.25848e-05 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.708 | 25.708 | 25.708 | 0.0 | 93.06 Neigh | 0.41554 | 0.41554 | 0.41554 | 0.0 | 1.50 Comm | 0.49803 | 0.49803 | 0.49803 | 0.0 | 1.80 Output | 0.00043178 | 0.00043178 | 0.00043178 | 0.0 | 0.00 Modify | 0.022142 | 0.022142 | 0.022142 | 0.0 | 0.08 Other | | 0.9814 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9371 ave 9371 max 9371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74366 ave 74366 max 74366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74366 Ave neighs/atom = 641.086 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 : 826331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826331 -200.48631 -200.48631 -8.7918479 42.343714 -20.333152 -48.386105 -200.48631 0 826400 -200.48666 -200.48666 -0.1041451 -1.1102408 0.89990301 -0.10209751 -200.48666 0 826500 -200.48669 -200.48669 -0.27824203 0.087381793 -0.30187585 -0.62023202 -200.48669 0 826600 -200.48669 -200.48669 -0.40845748 -0.2650544 -0.47309212 -0.48722592 -200.48669 0 826700 -200.48669 -200.48669 -0.023704045 -0.035796742 -0.016103182 -0.019212212 -200.48669 0 826800 -200.48669 -200.48669 -0.018645845 0.0014749296 -0.018465577 -0.038946887 -200.48669 0 826900 -200.48669 -200.48669 -0.010096154 -0.0077820323 0.0058402144 -0.028346643 -200.48669 0 827000 -200.48669 -200.48669 -0.0060523604 -0.0043287488 0.0014952112 -0.015323544 -200.48669 0 827100 -200.48669 -200.48669 -7.7373761e-06 0.0001055977 -0.0001165793 -1.2230529e-05 -200.48669 0 827200 -200.48669 -200.48669 -1.9579986e-05 -4.4196066e-06 -6.8596014e-05 1.4275664e-05 -200.48669 0 827300 -200.48669 -200.48669 -5.9236091e-07 -6.3682765e-07 1.7628494e-06 -2.9031044e-06 -200.48669 0 827327 -200.48669 -200.48669 1.1899624e-05 2.0258095e-05 9.043271e-06 6.3975059e-06 -200.48669 0 Loop time of 36.5163 on 1 procs for 996 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.486310006 -200.48668642 -200.48668642 Force two-norm initial, final = 0.275915 1.1637e-07 Force max component initial, final = 0.196047 8.20549e-08 Final line search alpha, max atom move = 1 8.20549e-08 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.61 | 33.61 | 33.61 | 0.0 | 92.04 Neigh | 0.72628 | 0.72628 | 0.72628 | 0.0 | 1.99 Comm | 0.64682 | 0.64682 | 0.64682 | 0.0 | 1.77 Output | 0.00055218 | 0.00055218 | 0.00055218 | 0.0 | 0.00 Modify | 0.0022478 | 0.0022478 | 0.0022478 | 0.0 | 0.01 Other | | 1.53 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74154 ave 74154 max 74154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74154 Ave neighs/atom = 639.259 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 : 827327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827327 -200.51819 -200.51819 -10.656964 51.716317 -25.896886 -57.790322 -200.51819 0 827400 -200.51873 -200.51873 -0.80373077 -1.1858489 -0.033106844 -1.1922366 -200.51873 0 827500 -200.51874 -200.51874 0.45022638 0.93152395 -0.34249584 0.76165103 -200.51874 0 827600 -200.51874 -200.51874 -0.13461028 -0.16492295 -0.28507194 0.046164059 -200.51874 0 827700 -200.51874 -200.51874 -0.13579666 0.028274262 -0.3306678 -0.10499643 -200.51874 0 827800 -200.51874 -200.51874 0.030813299 0.030431061 0.028619071 0.033389765 -200.51874 0 827900 -200.51874 -200.51874 -0.0090650078 -0.013064655 -0.021970285 0.0078399167 -200.51874 0 827945 -200.51874 -200.51874 0.0035531619 0.0033936362 0.0028697861 0.0043960635 -200.51874 0 Loop time of 22.8126 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 = -200.518194363 -200.51873884 -200.51873884 Force two-norm initial, final = 0.334378 2.8639e-05 Force max component initial, final = 0.234131 1.78123e-05 Final line search alpha, max atom move = 1 1.78123e-05 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.584 | 20.584 | 20.584 | 0.0 | 90.23 Neigh | 0.70343 | 0.70343 | 0.70343 | 0.0 | 3.08 Comm | 0.406 | 0.406 | 0.406 | 0.0 | 1.78 Output | 0.0003109 | 0.0003109 | 0.0003109 | 0.0 | 0.00 Modify | 0.03815 | 0.03815 | 0.03815 | 0.0 | 0.17 Other | | 1.08 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74310 ave 74310 max 74310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74310 Ave neighs/atom = 640.603 Neighbor list builds = 70 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 : 827945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827945 -200.55287 -200.55287 -11.305345 58.533459 -30.423692 -62.025803 -200.55287 0 828000 -200.55349 -200.55349 -0.13356631 -0.14651166 0.20847182 -0.46265908 -200.55349 0 828100 -200.55352 -200.55352 -1.1992127 -1.6299579 -0.46378536 -1.5038947 -200.55352 0 828200 -200.55352 -200.55352 0.42885819 0.46505997 0.25609768 0.56541693 -200.55352 0 828300 -200.55352 -200.55352 -0.068913438 -0.046984952 -0.086322965 -0.073432399 -200.55352 0 828400 -200.55352 -200.55352 0.003034511 0.00073917588 -0.008625364 0.016989721 -200.55352 0 828500 -200.55352 -200.55352 -0.00054616833 0.0072164298 0.00017081275 -0.0090257475 -200.55352 0 828600 -200.55352 -200.55352 0.0043715226 0.0018632636 0.00061355555 0.010637749 -200.55352 0 828700 -200.55352 -200.55352 -1.8787478e-06 -0.00022999565 -0.00012259907 0.00034695848 -200.55352 0 828800 -200.55352 -200.55352 -4.6054625e-06 -1.3499142e-06 3.1248994e-06 -1.5591373e-05 -200.55352 0 828900 -200.55352 -200.55352 -2.8318729e-06 1.0002907e-05 -1.0125484e-05 -8.3730425e-06 -200.55352 0 829000 -200.55352 -200.55352 -2.3748449e-06 -1.9606336e-06 -1.044918e-05 5.285279e-06 -200.55352 0 829100 -200.55352 -200.55352 7.0868259e-10 1.0331195e-08 1.2901183e-08 -2.110633e-08 -200.55352 0 829200 -200.55352 -200.55352 -3.5882413e-10 -8.0142784e-10 -3.6518654e-10 9.0142003e-11 -200.55352 0 Loop time of 45.8862 on 1 procs for 1255 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.552873355 -200.553521598 -200.553521598 Force two-norm initial, final = 0.370118 3.79628e-12 Force max component initial, final = 0.251267 3.24517e-12 Final line search alpha, max atom move = 1 3.24517e-12 Iterations, force evaluations = 1255 2509 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.345 | 42.345 | 42.345 | 0.0 | 92.28 Neigh | 1.1264 | 1.1264 | 1.1264 | 0.0 | 2.45 Comm | 0.69073 | 0.69073 | 0.69073 | 0.0 | 1.51 Output | 0.00063658 | 0.00063658 | 0.00063658 | 0.0 | 0.00 Modify | 0.0029042 | 0.0029042 | 0.0029042 | 0.0 | 0.01 Other | | 1.72 | | | 3.75 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: 74522 ave 74522 max 74522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74522 Ave neighs/atom = 642.431 Neighbor list builds = 114 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 : 829200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829200 -200.58724 -200.58724 -11.22445 61.803085 -34.196559 -61.279877 -200.58724 0 829300 -200.58788 -200.58788 -0.25490292 -0.12088767 2.0252518 -2.6690729 -200.58788 0 829400 -200.58789 -200.58789 0.04841123 -0.093781008 0.16586662 0.073148075 -200.58789 0 829500 -200.58789 -200.58789 -0.12509451 0.0089227995 -0.010810481 -0.37339585 -200.58789 0 829600 -200.58789 -200.58789 -0.012585188 -0.033045774 -0.035534116 0.030824327 -200.58789 0 829700 -200.58789 -200.58789 -0.0013736566 -0.0021565806 -0.00059280813 -0.0013715809 -200.58789 0 829800 -200.58789 -200.58789 -0.0011102967 -0.001149858 -0.0012905091 -0.00089052295 -200.58789 0 829900 -200.58789 -200.58789 -0.00085165299 -0.0015462361 -0.0015012255 0.00049250255 -200.58789 0 830000 -200.58789 -200.58789 -0.00030288284 0.0010044472 0.00087516549 -0.0027882612 -200.58789 0 830099 -200.58789 -200.58789 1.1914391e-08 -8.2209473e-07 1.9141004e-06 -1.0562625e-06 -200.58789 0 Loop time of 32.6445 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 = linesearch alpha is zero Energy initial, next-to-last, final = -200.58723736 -200.587886703 -200.587886703 Force two-norm initial, final = 0.381901 2.89247e-07 Force max component initial, final = 0.25034 6.25058e-08 Final line search alpha, max atom move = 0.5 3.12529e-08 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.211 | 30.211 | 30.211 | 0.0 | 92.55 Neigh | 0.63407 | 0.63407 | 0.63407 | 0.0 | 1.94 Comm | 0.46268 | 0.46268 | 0.46268 | 0.0 | 1.42 Output | 0.00043178 | 0.00043178 | 0.00043178 | 0.0 | 0.00 Modify | 0.0020466 | 0.0020466 | 0.0020466 | 0.0 | 0.01 Other | | 1.334 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74718 ave 74718 max 74718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74718 Ave neighs/atom = 644.121 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 : 830099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830099 -200.61766 -200.61766 -9.653947 61.209275 -36.582225 -53.588891 -200.61766 0 830100 -200.61775 -200.61775 9.3366865 12.549119 -1.6624895 17.12343 -200.61775 0 830200 -200.61817 -200.61817 0.25614048 -1.0447367 0.93738459 0.8757735 -200.61817 0 830300 -200.61819 -200.61819 0.37968678 0.24020196 0.53298808 0.3658703 -200.61819 0 830400 -200.61819 -200.61819 0.2089865 0.44099526 0.43265846 -0.24669423 -200.61819 0 830500 -200.61819 -200.61819 0.1192064 0.14373826 0.390325 -0.17644405 -200.61819 0 830600 -200.61819 -200.61819 0.0069231258 0.01591403 0.010822089 -0.0059667412 -200.61819 0 830678 -200.61819 -200.61819 -0.00036268254 6.3164969e-05 0.00085974499 -0.0020109576 -200.61819 0 Loop time of 22.1083 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 = -200.617663559 -200.618191065 -200.618191065 Force two-norm initial, final = 0.36384 1.11332e-05 Force max component initial, final = 0.247909 8.14582e-06 Final line search alpha, max atom move = 1 8.14582e-06 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.502 | 19.502 | 19.502 | 0.0 | 88.21 Neigh | 1.4183 | 1.4183 | 1.4183 | 0.0 | 6.42 Comm | 0.4468 | 0.4468 | 0.4468 | 0.0 | 2.02 Output | 0.00032592 | 0.00032592 | 0.00032592 | 0.0 | 0.00 Modify | 0.0013504 | 0.0013504 | 0.0013504 | 0.0 | 0.01 Other | | 0.7394 | | | 3.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74762 ave 74762 max 74762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74762 Ave neighs/atom = 644.5 Neighbor list builds = 137 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 : 830678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830678 -200.64022 -200.64022 -7.1982758 55.970323 -37.808066 -39.757084 -200.64022 0 830700 -200.6405 -200.6405 -2.1602218 1.8286493 -5.8420051 -2.4673098 -200.6405 0 830800 -200.64053 -200.64053 0.36103213 0.79550689 1.8135332 -1.5259436 -200.64053 0 830900 -200.64054 -200.64054 0.46641893 0.57872169 0.57064178 0.24989332 -200.64054 0 831000 -200.64054 -200.64054 -0.017610184 -0.31723132 -0.47360612 0.73800689 -200.64054 0 831100 -200.64054 -200.64054 0.13138241 0.21149659 0.087390392 0.095260244 -200.64054 0 831200 -200.64054 -200.64054 0.010933447 0.018543144 -0.005849342 0.020106541 -200.64054 0 831300 -200.64054 -200.64054 0.018627352 0.015979868 0.0081902916 0.031711897 -200.64054 0 831400 -200.64054 -200.64054 0.00088608901 -0.0070120662 -0.0038742835 0.013544617 -200.64054 0 831500 -200.64054 -200.64054 8.3974091e-06 -1.5262676e-05 5.8616286e-05 -1.8161383e-05 -200.64054 0 831507 -200.64054 -200.64054 -2.9943375e-06 -1.3229418e-05 1.6670328e-06 2.5793729e-06 -200.64054 0 Loop time of 29.9512 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 = -200.640219768 -200.640539085 -200.640539085 Force two-norm initial, final = 0.319036 1.0501e-07 Force max component initial, final = 0.226672 5.35548e-08 Final line search alpha, max atom move = 1 5.35548e-08 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.899 | 27.899 | 27.899 | 0.0 | 93.15 Neigh | 0.38689 | 0.38689 | 0.38689 | 0.0 | 1.29 Comm | 0.48159 | 0.48159 | 0.48159 | 0.0 | 1.61 Output | 0.020922 | 0.020922 | 0.020922 | 0.0 | 0.07 Modify | 0.0019045 | 0.0019045 | 0.0019045 | 0.0 | 0.01 Other | | 1.16 | | | 3.87 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: 74818 ave 74818 max 74818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74818 Ave neighs/atom = 644.983 Neighbor list builds = 42 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 831507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831507 -200.65116 -200.65116 -3.4231459 46.399532 -37.325122 -19.343848 -200.65116 0 831600 -200.65127 -200.65127 0.22184809 0.34465426 0.49627168 -0.17538167 -200.65127 0 831700 -200.65127 -200.65127 0.19387795 0.25864095 -0.24804418 0.5710371 -200.65127 0 831800 -200.65127 -200.65127 0.088671919 -0.019509371 0.17529631 0.11022882 -200.65127 0 831900 -200.65127 -200.65127 0.19335107 0.10037994 0.30681819 0.17285507 -200.65127 0 832000 -200.65127 -200.65127 -0.0016974051 -0.0066493194 0.0018982134 -0.00034110935 -200.65127 0 832100 -200.65127 -200.65127 4.4812793e-05 0.0014889602 0.0026859954 -0.0040405172 -200.65127 0 832200 -200.65127 -200.65127 0.00073650366 0.001681923 -0.00023371913 0.0007613071 -200.65127 0 832261 -200.65127 -200.65127 -0.00071851835 -0.00061309079 -0.0006228231 -0.00091964115 -200.65127 0 Loop time of 27.0913 on 1 procs for 754 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.651156278 -200.65127116 -200.65127116 Force two-norm initial, final = 0.254085 5.14177e-06 Force max component initial, final = 0.187899 3.72436e-06 Final line search alpha, max atom move = 1 3.72436e-06 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.331 | 25.331 | 25.331 | 0.0 | 93.50 Neigh | 0.22115 | 0.22115 | 0.22115 | 0.0 | 0.82 Comm | 0.52892 | 0.52892 | 0.52892 | 0.0 | 1.95 Output | 0.020815 | 0.020815 | 0.020815 | 0.0 | 0.08 Modify | 0.0017583 | 0.0017583 | 0.0017583 | 0.0 | 0.01 Other | | 0.9877 | | | 3.65 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: 74826 ave 74826 max 74826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74826 Ave neighs/atom = 645.052 Neighbor list builds = 26 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 832261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832261 -200.64751 -200.64751 1.1987739 32.802899 -35.366371 6.1597937 -200.64751 0 832300 -200.64755 -200.64755 -0.017641017 0.058469918 -0.010949337 -0.10044363 -200.64755 0 832400 -200.64755 -200.64755 -0.13107724 -0.13782374 -0.18564026 -0.069767705 -200.64755 0 832500 -200.64755 -200.64755 0.025221184 -0.042740718 -0.03177029 0.15017456 -200.64755 0 832600 -200.64755 -200.64755 -0.0038050209 -0.0236419 -0.022333051 0.034559888 -200.64755 0 832700 -200.64755 -200.64755 0.076113333 0.19237711 0.16884371 -0.13288082 -200.64755 0 832800 -200.64755 -200.64755 -0.019174898 0.0033798621 -0.011894605 -0.049009951 -200.64755 0 832900 -200.64755 -200.64755 -0.006236181 -0.0056589187 -0.0047914279 -0.0082581964 -200.64755 0 833000 -200.64755 -200.64755 -0.0019745618 -0.017200517 -0.010814153 0.022090985 -200.64755 0 833089 -200.64755 -200.64755 -2.9878033e-05 9.8284446e-05 -2.4696234e-05 -0.00016322231 -200.64755 0 Loop time of 29.544 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 = -200.647509933 -200.647554926 -200.647554926 Force two-norm initial, final = 0.197088 1.29937e-06 Force max component initial, final = 0.143215 6.60955e-07 Final line search alpha, max atom move = 1 6.60955e-07 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.924 | 27.924 | 27.924 | 0.0 | 94.52 Neigh | 0.10895 | 0.10895 | 0.10895 | 0.0 | 0.37 Comm | 0.44838 | 0.44838 | 0.44838 | 0.0 | 1.52 Output | 0.00040317 | 0.00040317 | 0.00040317 | 0.0 | 0.00 Modify | 0.001893 | 0.001893 | 0.001893 | 0.0 | 0.01 Other | | 1.06 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74910 ave 74910 max 74910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74910 Ave neighs/atom = 645.776 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 : 833089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833089 -200.62775 -200.62775 6.4911877 16.619192 -31.909964 34.764334 -200.62775 0 833100 -200.62792 -200.62792 1.6751093 0.22757447 0.87119463 3.9265589 -200.62792 0 833200 -200.62797 -200.62797 0.018918938 -0.013816534 0.055781412 0.014791937 -200.62797 0 833300 -200.62797 -200.62797 0.047944314 -0.013715209 0.018987967 0.13856018 -200.62797 0 833400 -200.62797 -200.62797 0.013763091 0.0098228771 0.04653651 -0.015070115 -200.62797 0 833500 -200.62797 -200.62797 -0.0029412772 -0.015729784 -0.011535823 0.018441776 -200.62797 0 833600 -200.62797 -200.62797 -0.00097954018 -0.0038917401 -0.0044531496 0.0054062692 -200.62797 0 833623 -200.62797 -200.62797 0.0028487162 0.0050451537 0.0035789818 -7.7986931e-05 -200.62797 0 Loop time of 19.4221 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 = -200.627753434 -200.627970301 -200.627970301 Force two-norm initial, final = 0.204663 2.61682e-05 Force max component initial, final = 0.140779 2.04297e-05 Final line search alpha, max atom move = 1 2.04297e-05 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.802 | 17.802 | 17.802 | 0.0 | 91.66 Neigh | 0.46749 | 0.46749 | 0.46749 | 0.0 | 2.41 Comm | 0.31956 | 0.31956 | 0.31956 | 0.0 | 1.65 Output | 0.01661 | 0.01661 | 0.01661 | 0.0 | 0.09 Modify | 0.0012696 | 0.0012696 | 0.0012696 | 0.0 | 0.01 Other | | 0.8156 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74906 ave 74906 max 74906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74906 Ave neighs/atom = 645.741 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 : 833623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833623 -200.59218 -200.59218 11.848872 -0.87152242 -27.339407 63.757545 -200.59218 0 833700 -200.5928 -200.5928 -2.6731968 -1.9028914 -7.1038891 0.98718998 -200.5928 0 833800 -200.59282 -200.59282 -0.14952365 0.45151684 0.26632098 -1.1664088 -200.59282 0 833900 -200.59282 -200.59282 -0.34290363 -0.62802269 -0.42786721 0.027179019 -200.59282 0 834000 -200.59282 -200.59282 -0.00034613069 -0.096632859 0.011838832 0.083755634 -200.59282 0 834100 -200.59282 -200.59282 0.0017851837 -0.014715346 0.090071756 -0.070000859 -200.59282 0 834200 -200.59282 -200.59282 0.00012679158 0.0014803894 -3.8089342e-05 -0.0010619253 -200.59282 0 834300 -200.59282 -200.59282 0.00080351687 0.0011830256 0.00059138525 0.00063613973 -200.59282 0 834400 -200.59282 -200.59282 -1.4124663e-08 -4.5179171e-08 8.5856388e-08 -8.3051206e-08 -200.59282 0 834401 -200.59282 -200.59282 -1.4124663e-08 -4.5179171e-08 8.5856388e-08 -8.3051206e-08 -200.59282 0 Loop time of 28.7876 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 = linesearch alpha is zero Energy initial, next-to-last, final = -200.592175096 -200.592822592 -200.592822592 Force two-norm initial, final = 0.285697 6.85966e-09 Force max component initial, final = 0.258202 1.23668e-09 Final line search alpha, max atom move = 0.5 6.18338e-10 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.27 | 26.27 | 26.27 | 0.0 | 91.25 Neigh | 1.0167 | 1.0167 | 1.0167 | 0.0 | 3.53 Comm | 0.38539 | 0.38539 | 0.38539 | 0.0 | 1.34 Output | 0.00043511 | 0.00043511 | 0.00043511 | 0.0 | 0.00 Modify | 0.0017757 | 0.0017757 | 0.0017757 | 0.0 | 0.01 Other | | 1.113 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74918 ave 74918 max 74918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74918 Ave neighs/atom = 645.845 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 : 834401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834401 -200.54287 -200.54287 16.408807 -18.248579 -22.384775 89.859775 -200.54287 0 834500 -200.54408 -200.54408 0.55744559 -0.97930945 1.5618775 1.0897687 -200.54408 0 834600 -200.54409 -200.54409 0.10231323 0.2972245 0.23047552 -0.22076034 -200.54409 0 834700 -200.5441 -200.5441 -0.03764001 0.076353753 -0.01243828 -0.1768355 -200.5441 0 834800 -200.5441 -200.5441 -0.019127898 -0.16375521 0.031282583 0.075088936 -200.5441 0 834900 -200.5441 -200.5441 0.027884167 0.0012437075 0.053900492 0.0285083 -200.5441 0 835000 -200.5441 -200.5441 -0.0014638223 -0.018587799 0.0071920328 0.0070042994 -200.5441 0 835100 -200.5441 -200.5441 -0.023926285 -0.053402314 0.0029846443 -0.021361184 -200.5441 0 835200 -200.5441 -200.5441 0.0013886434 0.0030454272 0.00010267997 0.0010178229 -200.5441 0 835300 -200.5441 -200.5441 -0.0020386559 -0.0041045468 -0.0027170149 0.00070559385 -200.5441 0 835400 -200.5441 -200.5441 0.0011012561 0.00061635559 0.0016972681 0.00099014474 -200.5441 0 835497 -200.5441 -200.5441 -5.0616094e-07 1.8730105e-05 1.6791516e-05 -3.7040104e-05 -200.5441 0 Loop time of 39.6501 on 1 procs for 1096 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.542865635 -200.544103162 -200.544103162 Force two-norm initial, final = 0.38906 6.26824e-07 Force max component initial, final = 0.363947 1.49989e-07 Final line search alpha, max atom move = 0.5 7.49944e-08 Iterations, force evaluations = 1096 2191 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.852 | 36.852 | 36.852 | 0.0 | 92.94 Neigh | 0.69671 | 0.69671 | 0.69671 | 0.0 | 1.76 Comm | 0.48973 | 0.48973 | 0.48973 | 0.0 | 1.24 Output | 0.00053525 | 0.00053525 | 0.00053525 | 0.0 | 0.00 Modify | 0.0025303 | 0.0025303 | 0.0025303 | 0.0 | 0.01 Other | | 1.609 | | | 4.06 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: 74926 ave 74926 max 74926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74926 Ave neighs/atom = 645.914 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 : 835497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835497 -200.48324 -200.48324 19.969604 -33.321442 -17.560738 110.79099 -200.48324 0 835500 -200.48368 -200.48368 -13.001754 39.207514 -124.45217 46.239395 -200.48368 0 835600 -200.48505 -200.48505 1.0750966 0.96985357 0.91617801 1.3392583 -200.48505 0 835700 -200.48506 -200.48506 0.18425284 0.14338601 0.28939372 0.11997877 -200.48506 0 835800 -200.48506 -200.48506 0.0076136657 0.10956069 -0.12984612 0.043126423 -200.48506 0 835900 -200.48506 -200.48506 -0.081656013 -0.28606644 0.0074180469 0.033680355 -200.48506 0 836000 -200.48506 -200.48506 -0.0099064654 -0.014775482 -0.024198992 0.0092550775 -200.48506 0 836100 -200.48506 -200.48506 -0.0023451057 -0.0084884367 0.0015194509 -6.6331168e-05 -200.48506 0 836200 -200.48506 -200.48506 -4.5764364e-05 -0.0001802528 -2.963727e-05 7.2596974e-05 -200.48506 0 836300 -200.48506 -200.48506 -2.3186031e-06 -2.404277e-06 -4.1257093e-07 -4.1389613e-06 -200.48506 0 836324 -200.48506 -200.48506 -5.3124347e-07 -3.6388123e-09 -1.6465127e-06 5.6421097e-08 -200.48506 0 Loop time of 30.1277 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 = -200.483236097 -200.485058229 -200.485058229 Force two-norm initial, final = 0.482181 1.07912e-08 Force max component initial, final = 0.448787 6.67094e-09 Final line search alpha, max atom move = 1 6.67094e-09 Iterations, force evaluations = 827 1653 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.619 | 27.619 | 27.619 | 0.0 | 91.67 Neigh | 0.74818 | 0.74818 | 0.74818 | 0.0 | 2.48 Comm | 0.5097 | 0.5097 | 0.5097 | 0.0 | 1.69 Output | 0.00051808 | 0.00051808 | 0.00051808 | 0.0 | 0.00 Modify | 0.0018506 | 0.0018506 | 0.0018506 | 0.0 | 0.01 Other | | 1.248 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9353 ave 9353 max 9353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74910 ave 74910 max 74910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74910 Ave neighs/atom = 645.776 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 : 836324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836324 -200.41734 -200.41734 22.487051 -44.683699 -12.95952 125.10437 -200.41734 0 836400 -200.41953 -200.41953 -3.0304556 -0.93065057 -3.6467235 -4.5139927 -200.41953 0 836500 -200.41959 -200.41959 0.035915514 0.18898876 -0.17340703 0.092164814 -200.41959 0 836600 -200.41959 -200.41959 -0.014032578 0.024862522 -0.070625601 0.0036653452 -200.41959 0 836700 -200.41959 -200.41959 -0.032250849 0.0040794954 -0.030865841 -0.0699662 -200.41959 0 836800 -200.41959 -200.41959 -0.0036433027 -0.029908061 -0.014076512 0.033054665 -200.41959 0 836820 -200.41959 -200.41959 0.0014571495 0.0031285477 0.011970386 -0.010727485 -200.41959 0 Loop time of 18.3363 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 = -200.41734464 -200.419588359 -200.419588359 Force two-norm initial, final = 0.54972 7.01612e-05 Force max component initial, final = 0.506861 4.8507e-05 Final line search alpha, max atom move = 1 4.8507e-05 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.645 | 16.645 | 16.645 | 0.0 | 90.78 Neigh | 0.6894 | 0.6894 | 0.6894 | 0.0 | 3.76 Comm | 0.23678 | 0.23678 | 0.23678 | 0.0 | 1.29 Output | 0.00027466 | 0.00027466 | 0.00027466 | 0.0 | 0.00 Modify | 0.0011055 | 0.0011055 | 0.0011055 | 0.0 | 0.01 Other | | 0.7637 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9353 ave 9353 max 9353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74854 ave 74854 max 74854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74854 Ave neighs/atom = 645.293 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 : 836820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836820 -200.34924 -200.34924 23.740109 -51.596083 -9.0065636 131.82297 -200.34924 0 836900 -200.3516 -200.3516 -5.6182378 -5.3038921 -4.8310357 -6.7197856 -200.3516 0 837000 -200.35165 -200.35165 0.3500418 0.024865567 0.66604049 0.35921934 -200.35165 0 837100 -200.35165 -200.35165 0.25775874 0.37508074 0.52255962 -0.12436414 -200.35165 0 837200 -200.35166 -200.35166 0.078131994 0.21326122 0.074112974 -0.052978212 -200.35166 0 837300 -200.35166 -200.35166 -0.23335338 -0.18625564 -0.41326605 -0.10053844 -200.35166 0 837400 -200.35166 -200.35166 0.10721273 0.097195471 0.072599945 0.15184276 -200.35166 0 837500 -200.35166 -200.35166 -0.055199571 -0.05115095 -0.0052647103 -0.10918305 -200.35166 0 837600 -200.35166 -200.35166 0.001090329 -0.00044982963 -0.0026301503 0.0063509669 -200.35166 0 837700 -200.35166 -200.35166 0.0059772347 0.010490052 0.00077522179 0.0066664298 -200.35166 0 837800 -200.35166 -200.35166 0.0010674987 0.0054103092 0.002008284 -0.004216097 -200.35166 0 837900 -200.35166 -200.35166 1.1366137e-08 -1.3502759e-05 -7.5120378e-06 2.1048895e-05 -200.35166 0 838000 -200.35166 -200.35166 3.5637922e-06 -1.9972903e-05 -2.3573847e-05 5.4238127e-05 -200.35166 0 838100 -200.35166 -200.35166 -8.2217185e-07 -1.8525031e-06 -1.9098767e-06 1.2958643e-06 -200.35166 0 838193 -200.35166 -200.35166 -2.2639312e-06 -3.2197635e-06 -3.455948e-06 -1.1608204e-07 -200.35166 0 Loop time of 49.8705 on 1 procs for 1373 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.34924076 -200.351658751 -200.351658751 Force two-norm initial, final = 0.583987 1.92853e-08 Force max component initial, final = 0.534195 1.40072e-08 Final line search alpha, max atom move = 1 1.40072e-08 Iterations, force evaluations = 1373 2745 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.943 | 45.943 | 45.943 | 0.0 | 92.12 Neigh | 0.99364 | 0.99364 | 0.99364 | 0.0 | 1.99 Comm | 0.96367 | 0.96367 | 0.96367 | 0.0 | 1.93 Output | 0.0007298 | 0.0007298 | 0.0007298 | 0.0 | 0.00 Modify | 0.035809 | 0.035809 | 0.035809 | 0.0 | 0.07 Other | | 1.934 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74790 ave 74790 max 74790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74790 Ave neighs/atom = 644.741 Neighbor list builds = 97 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 : 838193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838193 -200.33088 -200.33088 6.9901097 -1.1622579 -17.330313 39.4629 -200.33088 0 838200 -200.33102 -200.33102 -4.0273968 2.7472183 -4.3491601 -10.480248 -200.33102 0 838300 -200.33109 -200.33109 0.5306609 -0.043568767 0.88564779 0.74990369 -200.33109 0 838400 -200.33109 -200.33109 0.010672531 -0.015873948 0.027753611 0.020137931 -200.33109 0 838500 -200.33109 -200.33109 0.0072541256 0.0031449653 0.010894027 0.0077233845 -200.33109 0 838600 -200.33109 -200.33109 4.1397514e-07 0.00098736981 -4.1405959e-05 -0.00094472193 -200.33109 0 838675 -200.33109 -200.33109 0.00042940709 0.0010397585 4.4770605e-05 0.00020369214 -200.33109 0 Loop time of 17.5029 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 = -200.330875468 -200.33109322 -200.33109322 Force two-norm initial, final = 0.177428 5.88377e-06 Force max component initial, final = 0.159955 4.21474e-06 Final line search alpha, max atom move = 1 4.21474e-06 Iterations, force evaluations = 482 963 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.192 | 16.192 | 16.192 | 0.0 | 92.51 Neigh | 0.33841 | 0.33841 | 0.33841 | 0.0 | 1.93 Comm | 0.3332 | 0.3332 | 0.3332 | 0.0 | 1.90 Output | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 0.00 Modify | 0.0011241 | 0.0011241 | 0.0011241 | 0.0 | 0.01 Other | | 0.6374 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74922 ave 74922 max 74922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74922 Ave neighs/atom = 645.879 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 : 838675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838675 -200.25952 -200.25952 24.455142 -54.304413 -9.0551143 136.72495 -200.25952 0 838700 -200.26175 -200.26175 -0.92531431 2.8683017 2.9655417 -8.6097863 -200.26175 0 838800 -200.262 -200.262 -0.2985086 -0.46994403 0.1724349 -0.59801667 -200.262 0 838900 -200.26201 -200.26201 -0.011823138 0.12561127 -0.34753396 0.18645327 -200.26201 0 839000 -200.26201 -200.26201 0.17433222 0.071879687 0.41087945 0.040237527 -200.26201 0 839100 -200.26201 -200.26201 -0.10056561 0.38152238 -0.32535976 -0.35785945 -200.26201 0 839200 -200.26201 -200.26201 0.021475478 0.026451196 0.010045623 0.027929614 -200.26201 0 839300 -200.26201 -200.26201 -0.00046335812 -0.0010607409 -0.00051010153 0.00018076809 -200.26201 0 839400 -200.26201 -200.26201 5.9297024e-05 0.00020889591 -8.5384614e-05 5.4379776e-05 -200.26201 0 839500 -200.26201 -200.26201 -6.6569288e-10 -1.1023729e-07 -7.6293658e-08 1.8453387e-07 -200.26201 0 839564 -200.26201 -200.26201 4.1782039e-08 -5.6881759e-11 -1.2044563e-08 1.3744756e-07 -200.26201 0 Loop time of 32.7227 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 = -200.259515966 -200.262009939 -200.262009939 Force two-norm initial, final = 0.606722 5.60434e-10 Force max component initial, final = 0.554228 5.57039e-10 Final line search alpha, max atom move = 1 5.57039e-10 Iterations, force evaluations = 889 1777 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.74 | 29.74 | 29.74 | 0.0 | 90.88 Neigh | 1.0419 | 1.0419 | 1.0419 | 0.0 | 3.18 Comm | 0.43938 | 0.43938 | 0.43938 | 0.0 | 1.34 Output | 0.00048828 | 0.00048828 | 0.00048828 | 0.0 | 0.00 Modify | 0.034631 | 0.034631 | 0.034631 | 0.0 | 0.11 Other | | 1.466 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74894 ave 74894 max 74894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74894 Ave neighs/atom = 645.638 Neighbor list builds = 106 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 : 839564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839564 -200.19561 -200.19561 22.911984 -53.607525 -6.286139 128.62962 -200.19561 0 839600 -200.19762 -200.19762 -4.73567 -3.0191474 -5.7585847 -5.4292777 -200.19762 0 839700 -200.19776 -200.19776 -0.60423915 -0.49657245 -0.61912362 -0.69702139 -200.19776 0 839800 -200.19776 -200.19776 -0.37864427 -0.53282467 0.33828195 -0.94139007 -200.19776 0 839900 -200.19776 -200.19776 -0.14010017 -0.057144426 -0.16565024 -0.19750585 -200.19776 0 840000 -200.19776 -200.19776 0.040654438 -0.038482542 -0.042639978 0.20308583 -200.19776 0 840100 -200.19776 -200.19776 0.0052741575 0.00081797479 0.00066228899 0.014342209 -200.19776 0 840200 -200.19776 -200.19776 -0.0041200408 -0.0055634464 -0.0056377545 -0.0011589215 -200.19776 0 840237 -200.19776 -200.19776 0.0036989499 0.0042667603 0.0042855958 0.0025444936 -200.19776 0 Loop time of 24.9885 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 = -200.195608296 -200.197763919 -200.197763919 Force two-norm initial, final = 0.574085 2.72079e-05 Force max component initial, final = 0.521542 1.73792e-05 Final line search alpha, max atom move = 1 1.73792e-05 Iterations, force evaluations = 673 1345 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.364 | 22.364 | 22.364 | 0.0 | 89.50 Neigh | 1.0087 | 1.0087 | 1.0087 | 0.0 | 4.04 Comm | 0.46521 | 0.46521 | 0.46521 | 0.0 | 1.86 Output | 0.00039053 | 0.00039053 | 0.00039053 | 0.0 | 0.00 Modify | 0.0015497 | 0.0015497 | 0.0015497 | 0.0 | 0.01 Other | | 1.149 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74846 ave 74846 max 74846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74846 Ave neighs/atom = 645.224 Neighbor list builds = 104 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 : 840237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840237 -200.13902 -200.13902 20.09126 -50.049916 -4.1787021 114.5024 -200.13902 0 840300 -200.14068 -200.14068 5.0405548 4.007667 0.057747072 11.05625 -200.14068 0 840400 -200.14071 -200.14071 -0.4615065 0.0086863146 -0.52167574 -0.87153007 -200.14071 0 840500 -200.14071 -200.14071 -0.11477982 0.14207594 -0.45044229 -0.035973098 -200.14071 0 840600 -200.14071 -200.14071 -0.18094919 -0.075486156 -0.4608086 -0.0065528223 -200.14071 0 840700 -200.14071 -200.14071 -0.011007333 0.0057792227 -0.021532269 -0.017268953 -200.14071 0 840800 -200.14072 -200.14072 0.013015394 -0.0078759679 -0.0001071591 0.047029309 -200.14072 0 840900 -200.14072 -200.14072 -0.0048543623 -0.024420019 0.00057869137 0.0092782406 -200.14072 0 841000 -200.14072 -200.14072 0.016351423 0.0011054003 0.021726897 0.026221971 -200.14072 0 841100 -200.14072 -200.14072 -0.0010512093 -0.0018631506 0.0013423048 -0.0026327822 -200.14072 0 841200 -200.14072 -200.14072 2.0990039e-06 2.1408616e-05 2.3999487e-05 -3.9111092e-05 -200.14072 0 841300 -200.14072 -200.14072 -2.3233441e-05 -2.3314716e-05 -2.3345321e-05 -2.3040288e-05 -200.14072 0 841312 -200.14072 -200.14072 -4.8448188e-09 1.5261272e-07 -2.0870733e-07 4.1560158e-08 -200.14072 0 Loop time of 38.9541 on 1 procs for 1075 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.13902255 -200.140715069 -200.140715069 Force two-norm initial, final = 0.514553 1.1673e-08 Force max component initial, final = 0.464371 2.53079e-09 Final line search alpha, max atom move = 0.5 1.26539e-09 Iterations, force evaluations = 1075 2150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.001 | 36.001 | 36.001 | 0.0 | 92.42 Neigh | 0.74919 | 0.74919 | 0.74919 | 0.0 | 1.92 Comm | 0.65066 | 0.65066 | 0.65066 | 0.0 | 1.67 Output | 0.00058722 | 0.00058722 | 0.00058722 | 0.0 | 0.00 Modify | 0.0024867 | 0.0024867 | 0.0024867 | 0.0 | 0.01 Other | | 1.55 | | | 3.98 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: 74794 ave 74794 max 74794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74794 Ave neighs/atom = 644.776 Neighbor list builds = 82 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 : 841312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841312 -200.09145 -200.09145 17.065935 -43.353564 -2.6489423 97.20031 -200.09145 0 841400 -200.09263 -200.09263 -1.655421 -1.8789 -1.2230241 -1.8643388 -200.09263 0 841500 -200.09265 -200.09265 -0.38222523 0.055765428 -0.58231456 -0.62012656 -200.09265 0 841600 -200.09265 -200.09265 0.038397558 0.072195498 0.008139228 0.034857947 -200.09265 0 841700 -200.09265 -200.09265 -0.01398718 -0.0046422307 -0.013936537 -0.023382773 -200.09265 0 841800 -200.09265 -200.09265 -0.018041852 -0.023393105 -0.01368949 -0.017042961 -200.09265 0 841900 -200.09265 -200.09265 -0.0049795181 -0.0037567742 -0.0076140223 -0.0035677576 -200.09265 0 842000 -200.09265 -200.09265 0.0016880523 0.0038718892 0.0027573301 -0.0015650623 -200.09265 0 842100 -200.09265 -200.09265 -3.5956827e-06 2.7744571e-06 -1.8271818e-05 4.7103132e-06 -200.09265 0 842200 -200.09265 -200.09265 -3.3382335e-07 -3.0794242e-07 -7.0895688e-08 -6.2263195e-07 -200.09265 0 842216 -200.09265 -200.09265 9.4210772e-08 -3.2614633e-08 2.358321e-08 2.9166374e-07 -200.09265 0 Loop time of 32.9404 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 = -200.09144821 -200.09264883 -200.09264883 Force two-norm initial, final = 0.438091 1.65991e-09 Force max component initial, final = 0.394287 1.18297e-09 Final line search alpha, max atom move = 1 1.18297e-09 Iterations, force evaluations = 904 1807 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.296 | 30.296 | 30.296 | 0.0 | 91.97 Neigh | 0.79831 | 0.79831 | 0.79831 | 0.0 | 2.42 Comm | 0.50326 | 0.50326 | 0.50326 | 0.0 | 1.53 Output | 0.020816 | 0.020816 | 0.020816 | 0.0 | 0.06 Modify | 0.00208 | 0.00208 | 0.00208 | 0.0 | 0.01 Other | | 1.319 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74714 ave 74714 max 74714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74714 Ave neighs/atom = 644.086 Neighbor list builds = 80 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 : 842216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842216 -200.05412 -200.05412 13.43044 -34.685917 -1.6519846 76.629222 -200.05412 0 842300 -200.05484 -200.05484 -0.91869208 -5.085776 0.6123227 1.7173771 -200.05484 0 842400 -200.05487 -200.05487 0.19617618 0.50250583 0.25451162 -0.1684889 -200.05487 0 842500 -200.05487 -200.05487 -0.17051811 0.023441577 -7.4317921e-05 -0.53492159 -200.05487 0 842600 -200.05487 -200.05487 -0.0081070275 -0.010204194 -0.06182609 0.047709202 -200.05487 0 842700 -200.05487 -200.05487 0.082405676 0.075398058 0.082093132 0.089725839 -200.05487 0 842800 -200.05487 -200.05487 0.0065510387 0.014339127 0.016891625 -0.011577635 -200.05487 0 842900 -200.05487 -200.05487 0.0012491169 0.0024978018 0.0020648539 -0.00081530511 -200.05487 0 843000 -200.05487 -200.05487 -0.0042082708 -0.0037712201 -0.0069415451 -0.0019120473 -200.05487 0 843100 -200.05487 -200.05487 0.0016761393 -0.00054024249 0.0037449613 0.0018236989 -200.05487 0 843200 -200.05487 -200.05487 -0.00057865813 0.00052194781 -0.00088504699 -0.0013728752 -200.05487 0 843300 -200.05487 -200.05487 -0.0001227024 -0.00014300596 -0.00010431248 -0.00012078876 -200.05487 0 843400 -200.05487 -200.05487 -5.621608e-06 9.1616683e-06 -8.3147494e-06 -1.7711743e-05 -200.05487 0 843488 -200.05487 -200.05487 4.3464693e-06 3.8593184e-06 5.1165533e-06 4.0635362e-06 -200.05487 0 Loop time of 46.1416 on 1 procs for 1272 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.054124834 -200.054866111 -200.054866111 Force two-norm initial, final = 0.346192 3.09326e-08 Force max component initial, final = 0.3109 2.07606e-08 Final line search alpha, max atom move = 1 2.07606e-08 Iterations, force evaluations = 1272 2543 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.729 | 42.729 | 42.729 | 0.0 | 92.60 Neigh | 0.81162 | 0.81162 | 0.81162 | 0.0 | 1.76 Comm | 0.68501 | 0.68501 | 0.68501 | 0.0 | 1.48 Output | 0.00068784 | 0.00068784 | 0.00068784 | 0.0 | 0.00 Modify | 0.019242 | 0.019242 | 0.019242 | 0.0 | 0.04 Other | | 1.896 | | | 4.11 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: 74722 ave 74722 max 74722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74722 Ave neighs/atom = 644.155 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 : 843488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843488 -200.02791 -200.02791 9.4524551 -24.76094 -0.89938118 54.017687 -200.02791 0 843500 -200.02819 -200.02819 -0.73701544 -1.3658016 -0.12152528 -0.72371942 -200.02819 0 843600 -200.02828 -200.02828 0.12776451 0.029156761 0.26031705 0.093819714 -200.02828 0 843700 -200.02828 -200.02828 0.021141873 0.15836104 -0.010800827 -0.084134595 -200.02828 0 843800 -200.02828 -200.02828 0.10098908 0.075705207 0.21841458 0.0088474447 -200.02828 0 843900 -200.02828 -200.02828 0.02238353 -0.0002218883 0.027527896 0.039844582 -200.02828 0 844000 -200.02828 -200.02828 -0.0095973288 -0.010643208 -0.0066111728 -0.011537606 -200.02828 0 844100 -200.02828 -200.02828 0.00040438 0.0023197995 -0.00049704327 -0.00060961619 -200.02828 0 844200 -200.02828 -200.02828 6.0546722e-05 -0.00090456936 -0.00062379369 0.0017100032 -200.02828 0 844300 -200.02828 -200.02828 -3.3983703e-05 -0.0001799577 -9.0662286e-05 0.00016866888 -200.02828 0 844400 -200.02828 -200.02828 -2.6273059e-05 2.7439707e-05 -3.0267786e-05 -7.5991099e-05 -200.02828 0 844500 -200.02828 -200.02828 -5.1228693e-05 -3.7862237e-05 1.5497018e-05 -0.00013132086 -200.02828 0 844506 -200.02828 -200.02828 -4.4580582e-06 -1.1745453e-05 -2.5827008e-05 2.4198286e-05 -200.02828 0 Loop time of 36.627 on 1 procs for 1018 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.027907279 -200.028276211 -200.028276211 Force two-norm initial, final = 0.244558 1.69009e-07 Force max component initial, final = 0.219191 1.04807e-07 Final line search alpha, max atom move = 1 1.04807e-07 Iterations, force evaluations = 1018 2035 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.098 | 34.098 | 34.098 | 0.0 | 93.10 Neigh | 0.39997 | 0.39997 | 0.39997 | 0.0 | 1.09 Comm | 0.58351 | 0.58351 | 0.58351 | 0.0 | 1.59 Output | 0.00059485 | 0.00059485 | 0.00059485 | 0.0 | 0.00 Modify | 0.022638 | 0.022638 | 0.022638 | 0.0 | 0.06 Other | | 1.522 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74694 ave 74694 max 74694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74694 Ave neighs/atom = 643.914 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 : 844506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844506 -200.01334 -200.01334 5.0951763 -13.992298 -0.45581609 29.733643 -200.01334 0 844600 -200.01345 -200.01345 0.18688334 0.14816798 1.0962324 -0.68375039 -200.01345 0 844700 -200.01345 -200.01345 0.08303448 -0.12227996 0.71061161 -0.33922821 -200.01345 0 844800 -200.01345 -200.01345 -0.11124025 -0.06292304 -0.2144531 -0.056344601 -200.01345 0 844900 -200.01345 -200.01345 0.030090507 0.05624442 0.0095063623 0.02452074 -200.01345 0 845000 -200.01345 -200.01345 -0.10178792 -0.10491298 -0.098828538 -0.10162225 -200.01345 0 845100 -200.01345 -200.01345 -0.019030912 -0.010859964 -0.045518208 -0.00071456304 -200.01345 0 845200 -200.01345 -200.01345 0.016490885 0.011960694 0.017548286 0.019963675 -200.01345 0 845300 -200.01345 -200.01345 0.0056483492 0.0093420783 0.0083406501 -0.00073768088 -200.01345 0 845400 -200.01345 -200.01345 0.0027811184 0.001949111 0.0016781819 0.0047160622 -200.01345 0 845500 -200.01345 -200.01345 -0.0028946362 -0.0023484633 -0.0025628639 -0.0037725814 -200.01345 0 845576 -200.01345 -200.01345 2.0231346e-06 2.0640595e-05 2.197836e-05 -3.6549551e-05 -200.01345 0 Loop time of 38.5248 on 1 procs for 1070 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.013336796 -200.013454774 -200.013454774 Force two-norm initial, final = 0.135332 7.11529e-07 Force max component initial, final = 0.120665 1.71073e-07 Final line search alpha, max atom move = 0.5 8.55363e-08 Iterations, force evaluations = 1070 2140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.995 | 35.995 | 35.995 | 0.0 | 93.43 Neigh | 0.46786 | 0.46786 | 0.46786 | 0.0 | 1.21 Comm | 0.57228 | 0.57228 | 0.57228 | 0.0 | 1.49 Output | 0.00054646 | 0.00054646 | 0.00054646 | 0.0 | 0.00 Modify | 0.0024586 | 0.0024586 | 0.0024586 | 0.0 | 0.01 Other | | 1.487 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74686 ave 74686 max 74686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74686 Ave neighs/atom = 643.845 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 : 845576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845576 -200.0107 -200.0107 0.70784327 -2.8204056 -0.12851352 5.072449 -200.0107 0 845600 -200.01071 -200.01071 0.30283203 0.20659739 0.59885179 0.10304692 -200.01071 0 845700 -200.01071 -200.01071 0.058389616 -0.24839798 0.11487397 0.30869286 -200.01071 0 845800 -200.01071 -200.01071 0.089702133 0.10945141 0.17067493 -0.011019943 -200.01071 0 845900 -200.01071 -200.01071 0.022363508 -0.0064379252 0.13279714 -0.059268694 -200.01071 0 846000 -200.01071 -200.01071 0.12417884 0.17001178 0.11256372 0.089961026 -200.01071 0 846100 -200.01071 -200.01071 -0.03308926 -0.032728461 -0.034476987 -0.032062332 -200.01071 0 846200 -200.01071 -200.01071 -0.0012274953 -0.0014502051 -0.00018162578 -0.0020506548 -200.01071 0 846300 -200.01071 -200.01071 0.0023756198 0.0018383504 0.0027997728 0.0024887363 -200.01071 0 846400 -200.01071 -200.01071 0.0017108309 0.0016796651 0.0013280676 0.0021247602 -200.01071 0 846500 -200.01071 -200.01071 0.0011402496 0.00085198561 0.0015980735 0.00097068959 -200.01071 0 846600 -200.01071 -200.01071 0.00014373316 0.00016403054 0.00013791014 0.0001292588 -200.01071 0 846700 -200.01071 -200.01071 8.6895487e-07 8.4930252e-07 6.3820185e-07 1.1193602e-06 -200.01071 0 846800 -200.01071 -200.01071 -2.228937e-07 -3.023236e-07 -4.2161155e-07 5.5254044e-08 -200.01071 0 846900 -200.01071 -200.01071 -1.3888496e-07 5.7900038e-08 -9.4652257e-08 -3.7990266e-07 -200.01071 0 847000 -200.01071 -200.01071 -2.3163592e-08 7.1781633e-07 -5.7406139e-07 -2.1324572e-07 -200.01071 0 847100 -200.01071 -200.01071 3.6637967e-08 1.2423365e-07 -2.3861572e-08 9.5418239e-09 -200.01071 0 847160 -200.01071 -200.01071 -2.7714944e-10 -2.5316693e-10 3.7117341e-10 -9.4945481e-10 -200.01071 0 Loop time of 56.6449 on 1 procs for 1584 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.010698381 -200.010708139 -200.010708139 Force two-norm initial, final = 0.0244669 6.07053e-12 Force max component initial, final = 0.020586 3.85323e-12 Final line search alpha, max atom move = 1 3.85323e-12 Iterations, force evaluations = 1584 3167 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.161 | 53.161 | 53.161 | 0.0 | 93.85 Neigh | 0.04046 | 0.04046 | 0.04046 | 0.0 | 0.07 Comm | 1.0797 | 1.0797 | 1.0797 | 0.0 | 1.91 Output | 0.021261 | 0.021261 | 0.021261 | 0.0 | 0.04 Modify | 0.0037148 | 0.0037148 | 0.0037148 | 0.0 | 0.01 Other | | 2.339 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74658 ave 74658 max 74658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74658 Ave neighs/atom = 643.603 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 : 847160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847160 -200.02004 -200.02004 -3.1856091 8.6419972 0.38758478 -18.586409 -200.02004 0 847200 -200.02009 -200.02009 0.062268295 0.44553658 -0.25510054 -0.0036311638 -200.02009 0 847300 -200.02009 -200.02009 -0.12138218 -0.16428399 -0.21803556 0.018173002 -200.02009 0 847400 -200.02009 -200.02009 -0.10237001 -0.065657675 -0.035868053 -0.2055843 -200.02009 0 847500 -200.02009 -200.02009 -0.0049836968 -0.071389555 -0.089158777 0.14559724 -200.02009 0 847600 -200.02009 -200.02009 -0.015528713 -0.012143069 -0.024338596 -0.010104474 -200.02009 0 847700 -200.02009 -200.02009 -0.014052258 -0.039659892 0.01038342 -0.012880302 -200.02009 0 847800 -200.02009 -200.02009 0.0017208645 0.023948734 0.019514446 -0.038300587 -200.02009 0 847900 -200.02009 -200.02009 0.023582585 0.019005379 0.014005138 0.037737239 -200.02009 0 848000 -200.02009 -200.02009 0.0010629459 0.0011410303 0.00063589012 0.0014119173 -200.02009 0 848100 -200.02009 -200.02009 -0.00058951351 -0.0025798167 0.0020533161 -0.00124204 -200.02009 0 848200 -200.02009 -200.02009 -0.00083772686 -0.00050825769 -0.0012680876 -0.00073683527 -200.02009 0 848234 -200.02009 -200.02009 1.1657288e-06 -3.92129e-06 -1.6298276e-06 9.0483041e-06 -200.02009 0 Loop time of 38.4776 on 1 procs for 1074 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.020044012 -200.020094153 -200.020094153 Force two-norm initial, final = 0.0845236 8.01989e-07 Force max component initial, final = 0.0754316 1.58257e-07 Final line search alpha, max atom move = 0.5 7.91286e-08 Iterations, force evaluations = 1074 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.267 | 36.267 | 36.267 | 0.0 | 94.26 Neigh | 0.1658 | 0.1658 | 0.1658 | 0.0 | 0.43 Comm | 0.49147 | 0.49147 | 0.49147 | 0.0 | 1.28 Output | 0.00058436 | 0.00058436 | 0.00058436 | 0.0 | 0.00 Modify | 0.0024681 | 0.0024681 | 0.0024681 | 0.0 | 0.01 Other | | 1.55 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74658 ave 74658 max 74658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74658 Ave neighs/atom = 643.603 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 : 848234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848234 -200.04119 -200.04119 -7.4029124 19.685144 0.66390379 -42.557785 -200.04119 0 848300 -200.04141 -200.04141 0.20538712 0.70055655 -1.0124428 0.92804761 -200.04141 0 848400 -200.04142 -200.04142 -0.03665303 -0.24839056 -0.78475417 0.92318565 -200.04142 0 848500 -200.04143 -200.04143 0.020668127 0.090773527 0.020022484 -0.04879163 -200.04143 0 848600 -200.04143 -200.04143 0.0043030142 0.012371294 0.013073054 -0.012535306 -200.04143 0 848700 -200.04143 -200.04143 0.089333384 0.022698267 0.091650623 0.15365126 -200.04143 0 848800 -200.04143 -200.04143 -0.061544725 -0.10637547 -0.091941788 0.013683081 -200.04143 0 848900 -200.04143 -200.04143 0.0095437346 0.013008962 0.018087042 -0.0024648001 -200.04143 0 849000 -200.04143 -200.04143 -0.0004497557 -2.6059719e-05 0.0009683137 -0.0022915211 -200.04143 0 849100 -200.04143 -200.04143 -0.00020844336 -0.00019450595 -0.00023458078 -0.00019624335 -200.04143 0 849200 -200.04143 -200.04143 -0.00054434599 -0.00035932751 -0.00035751934 -0.00091619111 -200.04143 0 849300 -200.04143 -200.04143 -4.3810961e-06 1.0118669e-05 -1.8646782e-05 -4.6151753e-06 -200.04143 0 849338 -200.04143 -200.04143 1.9658849e-08 5.7046663e-06 -7.3686149e-06 1.7229251e-06 -200.04143 0 Loop time of 39.9181 on 1 procs for 1104 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.041189532 -200.041425227 -200.041425227 Force two-norm initial, final = 0.192987 3.88522e-08 Force max component initial, final = 0.172711 2.99027e-08 Final line search alpha, max atom move = 1 2.99027e-08 Iterations, force evaluations = 1104 2208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.186 | 37.186 | 37.186 | 0.0 | 93.16 Neigh | 0.4166 | 0.4166 | 0.4166 | 0.0 | 1.04 Comm | 0.65399 | 0.65399 | 0.65399 | 0.0 | 1.64 Output | 0.00063038 | 0.00063038 | 0.00063038 | 0.0 | 0.00 Modify | 0.0025713 | 0.0025713 | 0.0025713 | 0.0 | 0.01 Other | | 1.658 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74662 ave 74662 max 74662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74662 Ave neighs/atom = 643.638 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 : 849338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849338 -200.07371 -200.07371 -11.486816 29.099594 1.1959878 -64.75603 -200.07371 0 849400 -200.07422 -200.07422 0.85195014 4.4502389 4.0083363 -5.9027247 -200.07422 0 849500 -200.07425 -200.07425 1.3481947 0.19411884 0.65742382 3.1930413 -200.07425 0 849600 -200.07425 -200.07425 0.0073424317 -0.015123154 -0.0053834405 0.04253389 -200.07425 0 849700 -200.07425 -200.07425 -0.046632468 -0.027507985 -0.09102476 -0.021364661 -200.07425 0 849800 -200.07425 -200.07425 -0.026357948 -0.099834561 -0.084220982 0.1049817 -200.07425 0 849900 -200.07425 -200.07425 0.096124361 0.071580437 0.024001598 0.19279105 -200.07425 0 850000 -200.07425 -200.07425 0.0165185 0.011887286 0.0033690921 0.034299122 -200.07425 0 850100 -200.07425 -200.07425 -0.0030295352 -0.0032426265 -0.002474576 -0.0033714032 -200.07425 0 850200 -200.07425 -200.07425 -0.0082459505 -0.014975288 -0.011889129 0.0021265647 -200.07425 0 850300 -200.07425 -200.07425 0.0033682556 0.0035047209 0.0062765104 0.00032353563 -200.07425 0 850400 -200.07425 -200.07425 -7.1308607e-05 -6.7452674e-05 -0.00013496148 -1.151167e-05 -200.07425 0 850500 -200.07425 -200.07425 6.3486199e-05 6.8560652e-05 -0.0002782094 0.00040010734 -200.07425 0 850600 -200.07425 -200.07425 1.9125243e-06 1.7396453e-06 1.0399295e-06 2.9579981e-06 -200.07425 0 850700 -200.07425 -200.07425 1.2856313e-06 1.8329152e-06 2.8920199e-06 -8.6804128e-07 -200.07425 0 850800 -200.07425 -200.07425 -7.7568236e-08 -6.9588736e-08 -1.4224277e-07 -2.0873202e-08 -200.07425 0 850885 -200.07425 -200.07425 -2.0224929e-08 -1.0371447e-08 -2.231983e-08 -2.7983509e-08 -200.07425 0 Loop time of 56.6079 on 1 procs for 1547 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.073706934 -200.074254648 -200.074254648 Force two-norm initial, final = 0.292198 1.51346e-10 Force max component initial, final = 0.262778 1.13565e-10 Final line search alpha, max atom move = 1 1.13565e-10 Iterations, force evaluations = 1547 3093 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.09 | 52.09 | 52.09 | 0.0 | 92.02 Neigh | 1.2736 | 1.2736 | 1.2736 | 0.0 | 2.25 Comm | 0.88291 | 0.88291 | 0.88291 | 0.0 | 1.56 Output | 0.00084043 | 0.00084043 | 0.00084043 | 0.0 | 0.00 Modify | 0.020064 | 0.020064 | 0.020064 | 0.0 | 0.04 Other | | 2.341 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74714 ave 74714 max 74714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74714 Ave neighs/atom = 644.086 Neighbor list builds = 131 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 850885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850885 -200.11688 -200.11688 -14.888158 37.888212 2.2127977 -84.765485 -200.11688 0 850900 -200.11766 -200.11766 9.5227099 30.951613 -1.8197456 -0.5637377 -200.11766 0 851000 -200.11783 -200.11783 0.69087001 1.5819702 0.12381834 0.36682143 -200.11783 0 851100 -200.11784 -200.11784 0.39170424 0.76115871 -0.039904039 0.45385806 -200.11784 0 851200 -200.11784 -200.11784 0.0085223514 0.019890997 -0.019229095 0.024905152 -200.11784 0 851300 -200.11784 -200.11784 -0.071810496 0.030351955 -0.11028823 -0.13549521 -200.11784 0 851400 -200.11784 -200.11784 -0.011499393 -0.012711001 -0.01307107 -0.0087161084 -200.11784 0 851500 -200.11784 -200.11784 0.00011917736 -0.00039783333 -0.00051675741 0.0012721228 -200.11784 0 851600 -200.11784 -200.11784 -0.0010479935 -0.0015565081 -0.00054159346 -0.001045879 -200.11784 0 851700 -200.11784 -200.11784 6.5995755e-08 1.5120421e-07 2.441918e-07 -1.9740875e-07 -200.11784 0 851800 -200.11784 -200.11784 -3.7418275e-08 -5.4687996e-08 -4.59329e-08 -1.1633927e-08 -200.11784 0 851890 -200.11784 -200.11784 2.1685856e-09 3.2846528e-09 9.2924667e-10 2.2918574e-09 -200.11784 0 Loop time of 36.7273 on 1 procs for 1005 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.11688366 -200.117839056 -200.117839056 Force two-norm initial, final = 0.382202 1.948e-11 Force max component initial, final = 0.343931 1.33228e-11 Final line search alpha, max atom move = 1 1.33228e-11 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.913 | 33.913 | 33.913 | 0.0 | 92.34 Neigh | 0.74924 | 0.74924 | 0.74924 | 0.0 | 2.04 Comm | 0.56953 | 0.56953 | 0.56953 | 0.0 | 1.55 Output | 0.00054622 | 0.00054622 | 0.00054622 | 0.0 | 0.00 Modify | 0.0023801 | 0.0023801 | 0.0023801 | 0.0 | 0.01 Other | | 1.493 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74778 ave 74778 max 74778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74778 Ave neighs/atom = 644.638 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 : 851890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851890 -200.16964 -200.16964 -17.859818 45.055807 3.5114454 -102.14671 -200.16964 0 851900 -200.17066 -200.17066 27.741534 15.767437 -5.3960969 72.853262 -200.17066 0 852000 -200.17096 -200.17096 -1.7518274 -1.9173614 -2.22528 -1.1128409 -200.17096 0 852100 -200.17105 -200.17105 0.13081374 0.83515604 0.011718514 -0.45443332 -200.17105 0 852200 -200.17105 -200.17105 0.093482595 0.17435713 -0.060713541 0.1668042 -200.17105 0 852300 -200.17106 -200.17106 -0.004861264 -0.0028597502 -0.00714349 -0.0045805519 -200.17106 0 852400 -200.17106 -200.17106 -0.00033204548 0.0032448227 -0.00021569652 -0.0040252626 -200.17106 0 852473 -200.17106 -200.17106 0.0039226347 0.0054990702 0.005860645 0.00040818886 -200.17106 0 Loop time of 22.3993 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 = -200.169640465 -200.171055013 -200.171055013 Force two-norm initial, final = 0.459672 3.28625e-05 Force max component initial, final = 0.414387 2.37723e-05 Final line search alpha, max atom move = 1 2.37723e-05 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.525 | 19.525 | 19.525 | 0.0 | 87.17 Neigh | 1.5089 | 1.5089 | 1.5089 | 0.0 | 6.74 Comm | 0.52558 | 0.52558 | 0.52558 | 0.0 | 2.35 Output | 0.0003233 | 0.0003233 | 0.0003233 | 0.0 | 0.00 Modify | 0.0014052 | 0.0014052 | 0.0014052 | 0.0 | 0.01 Other | | 0.838 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74862 ave 74862 max 74862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74862 Ave neighs/atom = 645.362 Neighbor list builds = 142 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 : 852473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852473 -200.23046 -200.23046 -20.376362 49.736209 5.1988558 -116.06415 -200.23046 0 852500 -200.23207 -200.23207 -0.1164322 -6.6213771 -11.939317 18.211397 -200.23207 0 852600 -200.2323 -200.2323 0.20266372 0.1186845 0.76593578 -0.27662912 -200.2323 0 852700 -200.23233 -200.23233 -0.026184202 0.5625941 -0.50268622 -0.13846048 -200.23233 0 852800 -200.23233 -200.23233 0.24753492 0.59656986 0.48377981 -0.3377449 -200.23233 0 852900 -200.23233 -200.23233 -0.0055424073 -0.028572961 0.005598167 0.006347572 -200.23233 0 853000 -200.23233 -200.23233 0.020942297 0.011411936 0.034787656 0.016627299 -200.23233 0 853100 -200.23233 -200.23233 0.0045814848 0.030904656 0.018562731 -0.035722933 -200.23233 0 853200 -200.23233 -200.23233 -0.0026757232 0.0024097377 -0.0068543233 -0.0035825839 -200.23233 0 853300 -200.23233 -200.23233 7.5951223e-05 -0.0067500367 0.0075334127 -0.0005555224 -200.23233 0 853400 -200.23233 -200.23233 0.00015161826 -0.00027907671 0.00064600761 8.7923864e-05 -200.23233 0 853500 -200.23233 -200.23233 0.00011489728 -3.9915714e-05 0.00034217689 4.2430666e-05 -200.23233 0 853600 -200.23233 -200.23233 2.4060947e-06 2.4193186e-06 2.400728e-06 2.3982375e-06 -200.23233 0 853700 -200.23233 -200.23233 -5.3470035e-07 -2.7164506e-07 -2.3671672e-06 1.0347112e-06 -200.23233 0 853800 -200.23233 -200.23233 -1.3689898e-07 -7.1569228e-07 2.3938697e-07 6.5608376e-08 -200.23233 0 853831 -200.23233 -200.23233 8.2959143e-08 4.1698096e-08 4.5730476e-07 -2.5012543e-07 -200.23233 0 Loop time of 50.1636 on 1 procs for 1358 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.230461059 -200.232332305 -200.232332305 Force two-norm initial, final = 0.520133 2.29628e-09 Force max component initial, final = 0.470752 1.85454e-09 Final line search alpha, max atom move = 1 1.85454e-09 Iterations, force evaluations = 1358 2715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.594 | 45.594 | 45.594 | 0.0 | 90.89 Neigh | 1.693 | 1.693 | 1.693 | 0.0 | 3.38 Comm | 0.84354 | 0.84354 | 0.84354 | 0.0 | 1.68 Output | 0.00078487 | 0.00078487 | 0.00078487 | 0.0 | 0.00 Modify | 0.003268 | 0.003268 | 0.003268 | 0.0 | 0.01 Other | | 2.029 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74878 ave 74878 max 74878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74878 Ave neighs/atom = 645.5 Neighbor list builds = 159 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 853831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853831 -200.29733 -200.29733 -22.371449 51.384306 7.5185933 -126.01725 -200.29733 0 853900 -200.29946 -200.29946 1.327448 0.95052329 1.4249354 1.6068853 -200.29946 0 854000 -200.29958 -200.29958 -0.30485433 -1.2989823 -0.66197719 1.0463965 -200.29958 0 854100 -200.29958 -200.29958 -0.13791704 -0.30719535 -0.25049134 0.14393557 -200.29958 0 854200 -200.29958 -200.29958 -0.51893066 0.21303249 -1.4534929 -0.31633155 -200.29958 0 854300 -200.29958 -200.29958 0.027622489 0.048131056 0.046696456 -0.011960044 -200.29958 0 854400 -200.29958 -200.29958 0.052393491 0.051615837 0.05894418 0.046620457 -200.29958 0 854500 -200.29958 -200.29958 0.033424826 0.024439761 0.062589131 0.013245587 -200.29958 0 854600 -200.29958 -200.29958 -0.0014902308 -0.0016361827 -0.0041052119 0.0012707022 -200.29958 0 854607 -200.29958 -200.29958 -0.00054640506 -0.00031399772 0.00089098199 -0.0022161994 -200.29958 0 Loop time of 29.0695 on 1 procs for 776 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.297333544 -200.299584765 -200.299584765 Force two-norm initial, final = 0.561004 1.22367e-05 Force max component initial, final = 0.511006 8.98859e-06 Final line search alpha, max atom move = 1 8.98859e-06 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.25 | 26.25 | 26.25 | 0.0 | 90.30 Neigh | 1.2975 | 1.2975 | 1.2975 | 0.0 | 4.46 Comm | 0.53229 | 0.53229 | 0.53229 | 0.0 | 1.83 Output | 0.00048971 | 0.00048971 | 0.00048971 | 0.0 | 0.00 Modify | 0.0018611 | 0.0018611 | 0.0018611 | 0.0 | 0.01 Other | | 0.9869 | | | 3.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74966 ave 74966 max 74966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74966 Ave neighs/atom = 646.259 Neighbor list builds = 125 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 : 854607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854607 -200.36764 -200.36764 -23.124282 50.17227 10.335719 -129.88083 -200.36764 0 854700 -200.37008 -200.37008 3.5150095 3.6334435 1.8344876 5.0770973 -200.37008 0 854800 -200.37011 -200.37011 0.038544903 0.071311133 0.07059723 -0.026273654 -200.37011 0 854900 -200.37011 -200.37011 0.050901968 0.30691493 0.045064837 -0.19927386 -200.37011 0 855000 -200.37011 -200.37011 0.00010470162 -9.2292911e-05 -0.00017570296 0.00058210072 -200.37011 0 855100 -200.37011 -200.37011 6.1603029e-07 3.9191252e-07 6.8449707e-07 7.7168128e-07 -200.37011 0 855200 -200.37011 -200.37011 1.1851791e-07 1.8940481e-07 6.6744979e-08 9.9403937e-08 -200.37011 0 855300 -200.37011 -200.37011 -2.5631314e-09 -2.2520703e-09 -3.4626675e-09 -1.9746564e-09 -200.37011 0 855347 -200.37011 -200.37011 -1.1805743e-09 -5.7354733e-11 -1.6736956e-09 -1.8106726e-09 -200.37011 0 Loop time of 27.4741 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 = -200.367639844 -200.370114479 -200.370114479 Force two-norm initial, final = 0.574831 1.3891e-11 Force max component initial, final = 0.526544 7.34223e-12 Final line search alpha, max atom move = 1 7.34223e-12 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.048 | 25.048 | 25.048 | 0.0 | 91.17 Neigh | 1.0044 | 1.0044 | 1.0044 | 0.0 | 3.66 Comm | 0.31166 | 0.31166 | 0.31166 | 0.0 | 1.13 Output | 0.032991 | 0.032991 | 0.032991 | 0.0 | 0.12 Modify | 0.018075 | 0.018075 | 0.018075 | 0.0 | 0.07 Other | | 1.059 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74854 ave 74854 max 74854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74854 Ave neighs/atom = 645.293 Neighbor list builds = 92 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 855347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855347 -200.43817 -200.43817 -23.100785 45.095513 13.850084 -128.24795 -200.43817 0 855400 -200.44052 -200.44052 -0.96362098 -3.0359929 0.25565077 -0.11052086 -200.44052 0 855500 -200.44063 -200.44063 -0.87256683 -1.0312836 -0.81469475 -0.7717222 -200.44063 0 855600 -200.44064 -200.44064 -0.038753888 -0.00016296788 0.089276621 -0.20537532 -200.44064 0 855700 -200.44064 -200.44064 0.0047593145 -0.10791091 0.10570047 0.016488388 -200.44064 0 855787 -200.44064 -200.44064 -0.0028439778 -0.0030213466 -0.0027805002 -0.0027300866 -200.44064 0 Loop time of 17.5206 on 1 procs for 440 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.438170774 -200.440644299 -200.440644299 Force two-norm initial, final = 0.562761 2.71117e-05 Force max component initial, final = 0.519796 1.22394e-05 Final line search alpha, max atom move = 1 1.22394e-05 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.958 | 14.958 | 14.958 | 0.0 | 85.37 Neigh | 1.5972 | 1.5972 | 1.5972 | 0.0 | 9.12 Comm | 0.29978 | 0.29978 | 0.29978 | 0.0 | 1.71 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.00 Modify | 0.0010486 | 0.0010486 | 0.0010486 | 0.0 | 0.01 Other | | 0.6642 | | | 3.79 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: 74866 ave 74866 max 74866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74866 Ave neighs/atom = 645.397 Neighbor list builds = 154 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 855787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855787 -200.50516 -200.50516 -21.688257 36.652204 18.240208 -119.95718 -200.50516 0 855800 -200.50677 -200.50677 -12.419982 -8.1361177 -23.50761 -5.6162166 -200.50677 0 855900 -200.50735 -200.50735 5.1046825 6.2754958 5.128273 3.9102787 -200.50735 0 856000 -200.50739 -200.50739 -0.10126858 0.040878107 0.23645251 -0.58113636 -200.50739 0 856100 -200.50739 -200.50739 0.022617819 0.075141135 -0.19004967 0.18276199 -200.50739 0 856200 -200.50739 -200.50739 0.12539699 0.023206841 -0.23992916 0.5929133 -200.50739 0 856300 -200.50739 -200.50739 -0.023010006 -0.02667816 -0.022104352 -0.020247506 -200.50739 0 856400 -200.50739 -200.50739 0.0023661599 0.010178048 0.0098485713 -0.01292814 -200.50739 0 856500 -200.50739 -200.50739 0.000499133 -0.00056112137 0.0015212649 0.00053725543 -200.50739 0 856600 -200.50739 -200.50739 1.4244075e-05 -1.5706022e-05 -6.7707402e-06 6.5208987e-05 -200.50739 0 856648 -200.50739 -200.50739 7.2149164e-06 1.2378143e-05 8.8927806e-06 3.7382572e-07 -200.50739 0 Loop time of 32.9265 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 = -200.505164607 -200.507388613 -200.507388613 Force two-norm initial, final = 0.522161 6.19983e-08 Force max component initial, final = 0.486077 5.01343e-08 Final line search alpha, max atom move = 1 5.01343e-08 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.142 | 29.142 | 29.142 | 0.0 | 88.51 Neigh | 1.9447 | 1.9447 | 1.9447 | 0.0 | 5.91 Comm | 0.58155 | 0.58155 | 0.58155 | 0.0 | 1.77 Output | 0.00051379 | 0.00051379 | 0.00051379 | 0.0 | 0.00 Modify | 0.0020254 | 0.0020254 | 0.0020254 | 0.0 | 0.01 Other | | 1.255 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74874 ave 74874 max 74874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74874 Ave neighs/atom = 645.466 Neighbor list builds = 184 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 : 856648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856648 -200.56461 -200.56461 -19.141293 24.130482 23.282702 -104.83706 -200.56461 0 856700 -200.56625 -200.56625 4.4281789 5.0340638 9.6327799 -1.3823069 -200.56625 0 856800 -200.56634 -200.56634 -0.20464909 0.097045627 0.73117279 -1.4421657 -200.56634 0 856900 -200.56634 -200.56634 0.3991549 0.044408827 0.092318121 1.0607378 -200.56634 0 857000 -200.56635 -200.56635 0.97636259 0.8817738 1.5709753 0.47633865 -200.56635 0 857100 -200.56635 -200.56635 0.00992594 0.053491654 0.031944458 -0.055658293 -200.56635 0 857200 -200.56635 -200.56635 -0.061585689 -0.065999246 -0.10113478 -0.017623043 -200.56635 0 857300 -200.56635 -200.56635 0.016799352 0.0093092364 0.0012598506 0.039828968 -200.56635 0 857400 -200.56635 -200.56635 -5.5932592e-06 -3.5877241e-05 -4.9871955e-05 6.8969418e-05 -200.56635 0 857500 -200.56635 -200.56635 -1.2577484e-06 -1.8308754e-06 -3.8040001e-07 -1.5619697e-06 -200.56635 0 857600 -200.56635 -200.56635 -1.921354e-09 -2.1768882e-09 -2.2846707e-09 -1.302503e-09 -200.56635 0 857615 -200.56635 -200.56635 -4.6995811e-09 -4.0992142e-09 -7.2790433e-09 -2.720486e-09 -200.56635 0 Loop time of 36.3263 on 1 procs for 967 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.564609723 -200.566352407 -200.566352407 Force two-norm initial, final = 0.453589 3.89899e-11 Force max component initial, final = 0.424717 2.94818e-11 Final line search alpha, max atom move = 1 2.94818e-11 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.671 | 32.671 | 32.671 | 0.0 | 89.94 Neigh | 1.6376 | 1.6376 | 1.6376 | 0.0 | 4.51 Comm | 0.5732 | 0.5732 | 0.5732 | 0.0 | 1.58 Output | 0.00056481 | 0.00056481 | 0.00056481 | 0.0 | 0.00 Modify | 0.018712 | 0.018712 | 0.018712 | 0.0 | 0.05 Other | | 1.425 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74866 ave 74866 max 74866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74866 Ave neighs/atom = 645.397 Neighbor list builds = 158 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 857615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857615 -200.61265 -200.61265 -15.386274 8.9746633 28.757839 -83.891325 -200.61265 0 857700 -200.61371 -200.61371 -4.5923676 -7.1657419 -0.44109613 -6.1702649 -200.61371 0 857800 -200.61378 -200.61378 -0.27455619 0.8116798 -2.1687977 0.53344929 -200.61378 0 857900 -200.61378 -200.61378 -0.31667888 -0.41150105 0.32541987 -0.86395548 -200.61378 0 858000 -200.61378 -200.61378 -0.15657247 0.084876351 -0.074271966 -0.48032179 -200.61378 0 858100 -200.61378 -200.61378 -0.033357085 -0.045582507 -0.023602246 -0.030886502 -200.61378 0 858200 -200.61378 -200.61378 -0.0002397856 -0.00019870456 -0.0006110939 9.0441652e-05 -200.61378 0 858300 -200.61378 -200.61378 -1.4172026e-05 2.5176184e-05 -0.0001709195 0.00010322724 -200.61378 0 858400 -200.61378 -200.61378 -3.1178604e-07 -3.908718e-07 -4.6709873e-07 -7.7387605e-08 -200.61378 0 858490 -200.61378 -200.61378 -1.0173145e-08 -1.36487e-07 6.5164552e-08 4.080301e-08 -200.61378 0 Loop time of 32.8662 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 = -200.612646633 -200.613783225 -200.613783225 Force two-norm initial, final = 0.367207 6.403e-10 Force max component initial, final = 0.339798 5.52711e-10 Final line search alpha, max atom move = 1 5.52711e-10 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.535 | 29.535 | 29.535 | 0.0 | 89.86 Neigh | 1.481 | 1.481 | 1.481 | 0.0 | 4.51 Comm | 0.5153 | 0.5153 | 0.5153 | 0.0 | 1.57 Output | 0.00042868 | 0.00042868 | 0.00042868 | 0.0 | 0.00 Modify | 0.002064 | 0.002064 | 0.002064 | 0.0 | 0.01 Other | | 1.333 | | | 4.06 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: 74886 ave 74886 max 74886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74886 Ave neighs/atom = 645.569 Neighbor list builds = 138 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 : 858490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858490 -200.64623 -200.64623 -10.670217 -8.0172159 33.99202 -57.985454 -200.64623 0 858500 -200.64664 -200.64664 26.922342 27.966966 38.136367 14.663694 -200.64664 0 858600 -200.64679 -200.64679 0.37395297 -0.12791132 0.090056942 1.1597133 -200.64679 0 858700 -200.64679 -200.64679 -0.2404868 -0.25128811 -0.11119989 -0.3589724 -200.64679 0 858800 -200.64679 -200.64679 -0.017826889 -0.028582126 -0.026987711 0.0020891693 -200.64679 0 858900 -200.64679 -200.64679 -0.0070511626 -0.017849666 -0.0011205432 -0.0021832787 -200.64679 0 859000 -200.64679 -200.64679 -4.2266076e-05 -2.0081523e-05 6.1606119e-05 -0.00016832282 -200.64679 0 859100 -200.64679 -200.64679 -1.4928983e-05 0.0001281641 -0.00023838101 6.5429963e-05 -200.64679 0 859200 -200.64679 -200.64679 -8.0692776e-08 -9.2102438e-08 -7.193472e-08 -7.8041171e-08 -200.64679 0 859300 -200.64679 -200.64679 4.8319284e-09 8.2598354e-09 -1.3096679e-09 7.5456179e-09 -200.64679 0 859400 -200.64679 -200.64679 -1.0207958e-10 -2.1789774e-11 -4.1376581e-11 -2.4307238e-10 -200.64679 0 859500 -200.64679 -200.64679 -7.5366486e-11 -2.1689294e-10 -1.0268697e-10 9.3480451e-11 -200.64679 0 859519 -200.64679 -200.64679 4.0817278e-10 5.3985762e-10 8.2727487e-10 -1.4261417e-10 -200.64679 0 Loop time of 37.6722 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 = -200.646225458 -200.646790481 -200.646790481 Force two-norm initial, final = 0.278129 4.10692e-12 Force max component initial, final = 0.234834 3.34947e-12 Final line search alpha, max atom move = 1 3.34947e-12 Iterations, force evaluations = 1029 2057 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.896 | 34.896 | 34.896 | 0.0 | 92.63 Neigh | 0.83285 | 0.83285 | 0.83285 | 0.0 | 2.21 Comm | 0.66697 | 0.66697 | 0.66697 | 0.0 | 1.77 Output | 0.00057602 | 0.00057602 | 0.00057602 | 0.0 | 0.00 Modify | 0.0024316 | 0.0024316 | 0.0024316 | 0.0 | 0.01 Other | | 1.274 | | | 3.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74890 ave 74890 max 74890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74890 Ave neighs/atom = 645.603 Neighbor list builds = 82 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 : 859519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859519 -200.66375 -200.66375 -5.4490458 -25.372954 38.631452 -29.605635 -200.66375 0 859600 -200.66392 -200.66392 0.13507634 0.53111136 -0.85518685 0.72930452 -200.66392 0 859700 -200.66393 -200.66393 0.31923626 0.29763354 0.6012883 0.058786944 -200.66393 0 859800 -200.66393 -200.66393 0.15975534 0.2320796 0.18055814 0.06662828 -200.66393 0 859900 -200.66393 -200.66393 9.0553225e-05 -0.016139343 0.011877201 0.0045338014 -200.66393 0 860000 -200.66393 -200.66393 0.0028461257 0.002495548 0.0047997567 0.0012430725 -200.66393 0 860100 -200.66393 -200.66393 0.0002672773 0.00029797224 1.9391056e-06 0.00050192054 -200.66393 0 860200 -200.66393 -200.66393 -0.00015702699 -0.00013468879 -0.00037839966 4.200748e-05 -200.66393 0 860300 -200.66393 -200.66393 6.6330484e-09 -3.186431e-07 -2.5905749e-06 2.9291172e-06 -200.66393 0 860400 -200.66393 -200.66393 -2.6326023e-07 -4.5733397e-07 -6.589984e-08 -2.6654688e-07 -200.66393 0 860500 -200.66393 -200.66393 3.5507712e-08 -2.1764796e-07 5.0888008e-07 -1.8470899e-07 -200.66393 0 860600 -200.66393 -200.66393 -4.3319659e-08 -3.985941e-08 -5.0370074e-08 -3.9729492e-08 -200.66393 0 860691 -200.66393 -200.66393 -4.9883505e-10 -6.1689281e-10 -9.8067627e-11 -7.8154471e-10 -200.66393 0 Loop time of 42.4012 on 1 procs for 1172 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.6637526 -200.66393244 -200.66393244 Force two-norm initial, final = 0.223665 6.56748e-12 Force max component initial, final = 0.156438 3.16509e-12 Final line search alpha, max atom move = 1 3.16509e-12 Iterations, force evaluations = 1172 2343 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.326 | 39.326 | 39.326 | 0.0 | 92.75 Neigh | 0.57474 | 0.57474 | 0.57474 | 0.0 | 1.36 Comm | 0.62545 | 0.62545 | 0.62545 | 0.0 | 1.48 Output | 0.016943 | 0.016943 | 0.016943 | 0.0 | 0.04 Modify | 0.0027258 | 0.0027258 | 0.0027258 | 0.0 | 0.01 Other | | 1.855 | | | 4.37 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: 74890 ave 74890 max 74890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74890 Ave neighs/atom = 645.603 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 : 860691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860691 -200.66546 -200.66546 -0.50878093 -41.188709 42.072579 -2.4102126 -200.66546 0 860700 -200.66551 -200.66551 0.79849676 0.19274082 0.93432154 1.2684279 -200.66551 0 860800 -200.66551 -200.66551 -0.56999587 -0.5307847 -0.73097812 -0.44822479 -200.66551 0 860900 -200.66551 -200.66551 0.15105608 0.40132006 0.12100128 -0.069153105 -200.66551 0 861000 -200.66551 -200.66551 -0.080843111 -0.080146598 -0.37018097 0.20779823 -200.66551 0 861100 -200.66551 -200.66551 -0.001810505 -0.0012794576 -0.0059455025 0.001793445 -200.66551 0 861200 -200.66551 -200.66551 -0.0089616243 -0.045323011 0.048514306 -0.030076168 -200.66551 0 861300 -200.66551 -200.66551 0.0021231334 0.0023751749 0.0016614037 0.0023328217 -200.66551 0 861400 -200.66551 -200.66551 -0.0005752427 -0.0042234202 -0.027439457 0.029937149 -200.66551 0 861478 -200.66551 -200.66551 1.5535393e-05 5.8538364e-05 -8.3709816e-06 -3.5612033e-06 -200.66551 0 Loop time of 28.243 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 = -200.66545516 -200.665509113 -200.665509113 Force two-norm initial, final = 0.238699 2.40375e-07 Force max component initial, final = 0.170365 2.371e-07 Final line search alpha, max atom move = 1 2.371e-07 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.501 | 26.501 | 26.501 | 0.0 | 93.83 Neigh | 0.15296 | 0.15296 | 0.15296 | 0.0 | 0.54 Comm | 0.50542 | 0.50542 | 0.50542 | 0.0 | 1.79 Output | 0.0004425 | 0.0004425 | 0.0004425 | 0.0 | 0.00 Modify | 0.022184 | 0.022184 | 0.022184 | 0.0 | 0.08 Other | | 1.061 | | | 3.76 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: 74778 ave 74778 max 74778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74778 Ave neighs/atom = 644.638 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 : 861478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861478 -200.65333 -200.65333 3.8664678 -53.505791 43.324101 21.781093 -200.65333 0 861500 -200.65346 -200.65346 0.049439764 -0.19022093 0.19864949 0.13989073 -200.65346 0 861600 -200.65347 -200.65347 -0.65394983 -1.2034055 -0.23621129 -0.52223274 -200.65347 0 861700 -200.65347 -200.65347 -0.068562166 -0.11691287 0.051457374 -0.140231 -200.65347 0 861800 -200.65347 -200.65347 -0.16662309 -0.16598707 -0.14742086 -0.18646134 -200.65347 0 861900 -200.65347 -200.65347 -0.0026258537 0.013789118 0.011646964 -0.033313643 -200.65347 0 862000 -200.65347 -200.65347 0.013421623 0.030053651 0.0039670037 0.0062442155 -200.65347 0 862100 -200.65347 -200.65347 -0.00017378508 -0.0015151651 0.00051791956 0.00047589035 -200.65347 0 862200 -200.65347 -200.65347 2.4831375e-06 3.2715341e-06 2.5769404e-06 1.6009381e-06 -200.65347 0 862300 -200.65347 -200.65347 7.1381692e-09 8.0614613e-09 -1.0610136e-08 2.3963182e-08 -200.65347 0 862400 -200.65347 -200.65347 -9.7652042e-10 -1.9597271e-09 -4.3023681e-09 3.332534e-09 -200.65347 0 862404 -200.65347 -200.65347 -1.8327108e-09 -2.8538301e-09 -2.5811413e-09 -6.3161088e-11 -200.65347 0 Loop time of 33.4478 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 = -200.65332933 -200.653473231 -200.653473231 Force two-norm initial, final = 0.292976 2.11571e-11 Force max component initial, final = 0.21666 1.15602e-11 Final line search alpha, max atom move = 1 1.15602e-11 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.302 | 31.302 | 31.302 | 0.0 | 93.58 Neigh | 0.31205 | 0.31205 | 0.31205 | 0.0 | 0.93 Comm | 0.47751 | 0.47751 | 0.47751 | 0.0 | 1.43 Output | 0.00053215 | 0.00053215 | 0.00053215 | 0.0 | 0.00 Modify | 0.00211 | 0.00211 | 0.00211 | 0.0 | 0.01 Other | | 1.353 | | | 4.05 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: 74786 ave 74786 max 74786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74786 Ave neighs/atom = 644.707 Neighbor list builds = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 862404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862404 -200.63065 -200.63065 7.5333236 -61.866619 43.394489 41.0721 -200.63065 0 862500 -200.63099 -200.63099 0.80368335 0.49683143 0.93861564 0.97560298 -200.63099 0 862600 -200.63099 -200.63099 -0.088586782 0.32148735 -1.1455304 0.55828274 -200.63099 0 862700 -200.63099 -200.63099 -0.070397274 0.1036401 -0.20078411 -0.11404781 -200.63099 0 862800 -200.63099 -200.63099 -0.017878725 -0.02069134 -0.023612128 -0.0093327074 -200.63099 0 862900 -200.63099 -200.63099 -0.003974078 -0.0098893879 -0.012010548 0.0099777015 -200.63099 0 862964 -200.63099 -200.63099 0.0083335321 0.0031896008 0.0034425766 0.018368419 -200.63099 0 Loop time of 20.5998 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 = -200.630654733 -200.630994053 -200.630994053 Force two-norm initial, final = 0.349854 7.69277e-05 Force max component initial, final = 0.250524 7.43739e-05 Final line search alpha, max atom move = 1 7.43739e-05 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.822 | 18.822 | 18.822 | 0.0 | 91.37 Neigh | 0.54845 | 0.54845 | 0.54845 | 0.0 | 2.66 Comm | 0.26693 | 0.26693 | 0.26693 | 0.0 | 1.30 Output | 0.00028133 | 0.00028133 | 0.00028133 | 0.0 | 0.00 Modify | 0.017598 | 0.017598 | 0.017598 | 0.0 | 0.09 Other | | 0.9442 | | | 4.58 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: 74734 ave 74734 max 74734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74734 Ave neighs/atom = 644.259 Neighbor list builds = 55 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 : 862964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862964 -200.60136 -200.60136 9.6418715 -65.061816 41.245776 52.741654 -200.60136 0 863000 -200.60184 -200.60184 5.7577253 8.4787431 3.1500221 5.6444106 -200.60184 0 863100 -200.60187 -200.60187 -0.0208031 -0.35036359 -0.22999918 0.51795347 -200.60187 0 863200 -200.60187 -200.60187 0.033454469 0.068449228 -0.11150296 0.14341714 -200.60187 0 863300 -200.60187 -200.60187 0.21281244 0.24714118 0.10341746 0.28787869 -200.60187 0 863400 -200.60187 -200.60187 0.021884093 0.015473747 0.071959919 -0.021781389 -200.60187 0 863500 -200.60187 -200.60187 0.012502746 0.013100314 0.017232146 0.0071757773 -200.60187 0 863600 -200.60187 -200.60187 -0.0027016918 -0.0018325703 -0.0022733311 -0.003999174 -200.60187 0 863700 -200.60187 -200.60187 0.00031401655 -0.0036006131 0.00063666789 0.0039059949 -200.60187 0 863747 -200.60187 -200.60187 -6.8728455e-07 -1.2378329e-06 -7.3751471e-07 -8.6505989e-08 -200.60187 0 Loop time of 28.6354 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 = linesearch alpha is zero Energy initial, next-to-last, final = -200.601359773 -200.601868576 -200.601868576 Force two-norm initial, final = 0.380478 1.22828e-07 Force max component initial, final = 0.263479 2.78374e-08 Final line search alpha, max atom move = 0.5 1.39187e-08 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.447 | 26.447 | 26.447 | 0.0 | 92.36 Neigh | 0.57485 | 0.57485 | 0.57485 | 0.0 | 2.01 Comm | 0.45499 | 0.45499 | 0.45499 | 0.0 | 1.59 Output | 0.012667 | 0.012667 | 0.012667 | 0.0 | 0.04 Modify | 0.022231 | 0.022231 | 0.022231 | 0.0 | 0.08 Other | | 1.123 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74374 ave 74374 max 74374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74374 Ave neighs/atom = 641.155 Neighbor list builds = 58 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 863747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863747 -200.56932 -200.56932 10.747135 -63.672668 37.580039 58.334035 -200.56932 0 863800 -200.56989 -200.56989 -0.48305667 -0.34034815 -1.0554796 -0.053342263 -200.56989 0 863900 -200.56991 -200.56991 -0.65246915 -0.46606833 -1.2302308 -0.26110835 -200.56991 0 864000 -200.56991 -200.56991 -0.0982353 -0.25890415 0.040599992 -0.076401745 -200.56991 0 864100 -200.56991 -200.56991 0.0047984593 -0.029946407 0.021572752 0.022769033 -200.56991 0 864200 -200.56991 -200.56991 0.0021519701 0.012928868 -0.0098210105 0.0033480529 -200.56991 0 864300 -200.56991 -200.56991 -0.004031096 -0.0058055299 -0.019553931 0.013266173 -200.56991 0 864376 -200.56991 -200.56991 0.0034628343 0.017046098 0.0053209861 -0.011978582 -200.56991 0 Loop time of 23.0873 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 = -200.569322772 -200.569906761 -200.569906761 Force two-norm initial, final = 0.384285 8.7783e-05 Force max component initial, final = 0.257875 6.90686e-05 Final line search alpha, max atom move = 1 6.90686e-05 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.272 | 21.272 | 21.272 | 0.0 | 92.14 Neigh | 0.57812 | 0.57812 | 0.57812 | 0.0 | 2.50 Comm | 0.45015 | 0.45015 | 0.45015 | 0.0 | 1.95 Output | 0.00032377 | 0.00032377 | 0.00032377 | 0.0 | 0.00 Modify | 0.017679 | 0.017679 | 0.017679 | 0.0 | 0.08 Other | | 0.7693 | | | 3.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74314 ave 74314 max 74314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74314 Ave neighs/atom = 640.638 Neighbor list builds = 56 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 : 864376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864376 -200.53803 -200.53803 10.593737 -58.323285 32.596122 57.508375 -200.53803 0 864400 -200.53851 -200.53851 -0.82732341 0.38817142 -0.28859447 -2.5815472 -200.53851 0 864500 -200.53857 -200.53857 -0.15752209 -1.1135256 -0.0017957281 0.64275507 -200.53857 0 864600 -200.53858 -200.53858 -0.032763847 0.37469908 -0.28130146 -0.19168916 -200.53858 0 864700 -200.53858 -200.53858 0.16761643 -0.15648266 0.41331479 0.24601714 -200.53858 0 864800 -200.53858 -200.53858 0.075625418 0.082781281 0.072220323 0.071874651 -200.53858 0 864900 -200.53858 -200.53858 -0.039934482 0.051871421 0.010528491 -0.18220336 -200.53858 0 865000 -200.53858 -200.53858 0.083275242 0.04797791 0.055058654 0.14678916 -200.53858 0 865095 -200.53858 -200.53858 -0.0015641863 0.0017022743 -0.011039477 0.0046446438 -200.53858 0 Loop time of 26.7417 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 = -200.538033622 -200.538581816 -200.538581816 Force two-norm initial, final = 0.360001 5.1894e-05 Force max component initial, final = 0.236232 4.47087e-05 Final line search alpha, max atom move = 1 4.47087e-05 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.29 | 24.29 | 24.29 | 0.0 | 90.83 Neigh | 0.86058 | 0.86058 | 0.86058 | 0.0 | 3.22 Comm | 0.52089 | 0.52089 | 0.52089 | 0.0 | 1.95 Output | 0.00038481 | 0.00038481 | 0.00038481 | 0.0 | 0.00 Modify | 0.050663 | 0.050663 | 0.050663 | 0.0 | 0.19 Other | | 1.02 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74126 ave 74126 max 74126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74126 Ave neighs/atom = 639.017 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 : 865095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865095 -200.51037 -200.51037 9.3330987 -49.546177 26.453383 51.092091 -200.51037 0 865100 -200.51066 -200.51066 -2.0567291 1.8906979 -5.6353696 -2.4255156 -200.51066 0 865200 -200.51079 -200.51079 -0.084657214 1.2314292 -1.1501338 -0.33526702 -200.51079 0 865300 -200.51079 -200.51079 -0.3674388 -0.42962538 -0.42032036 -0.25237065 -200.51079 0 865400 -200.51079 -200.51079 0.11342787 0.51443794 0.018236798 -0.19239112 -200.51079 0 865500 -200.5108 -200.5108 -0.02201772 0.057087431 -0.11066051 -0.012480084 -200.5108 0 865600 -200.5108 -200.5108 0.027866286 0.060807251 -0.0231696 0.045961207 -200.5108 0 865700 -200.5108 -200.5108 -0.009111263 -0.0044920224 -0.042409245 0.019567478 -200.5108 0 865800 -200.5108 -200.5108 -0.004039138 -0.0048067219 -0.0025394534 -0.0047712387 -200.5108 0 865882 -200.5108 -200.5108 -0.0005335225 0.0015176428 -0.0049333151 0.0018151049 -200.5108 0 Loop time of 28.5016 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 = -200.510372775 -200.510795382 -200.510795382 Force two-norm initial, final = 0.310241 2.25265e-05 Force max component initial, final = 0.206959 1.9982e-05 Final line search alpha, max atom move = 1 1.9982e-05 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.544 | 26.544 | 26.544 | 0.0 | 93.13 Neigh | 0.32407 | 0.32407 | 0.32407 | 0.0 | 1.14 Comm | 0.50372 | 0.50372 | 0.50372 | 0.0 | 1.77 Output | 0.00045609 | 0.00045609 | 0.00045609 | 0.0 | 0.00 Modify | 0.0017686 | 0.0017686 | 0.0017686 | 0.0 | 0.01 Other | | 1.127 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74358 ave 74358 max 74358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74358 Ave neighs/atom = 641.017 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 : 865882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865882 -200.48854 -200.48854 7.0192906 -38.100184 19.442052 39.716004 -200.48854 0 865900 -200.48876 -200.48876 0.35700818 -0.53329054 2.4745907 -0.87027561 -200.48876 0 866000 -200.4888 -200.4888 -0.0079594128 0.37358384 -0.71934802 0.32188594 -200.4888 0 866100 -200.4888 -200.4888 -0.18289115 -0.036467841 -0.24528217 -0.26692345 -200.4888 0 866200 -200.4888 -200.4888 -0.14317475 -0.26635847 -0.18946212 0.026296334 -200.4888 0 866300 -200.4888 -200.4888 -0.017062354 -0.0091957981 -0.028747405 -0.013243858 -200.4888 0 866393 -200.4888 -200.4888 -0.0017914207 -0.004246357 -0.0025253898 0.0013974846 -200.4888 0 Loop time of 18.7198 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 = -200.488538717 -200.488798329 -200.488798329 Force two-norm initial, final = 0.23864 2.10411e-05 Force max component initial, final = 0.160892 1.72068e-05 Final line search alpha, max atom move = 1 1.72068e-05 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.274 | 17.274 | 17.274 | 0.0 | 92.28 Neigh | 0.44893 | 0.44893 | 0.44893 | 0.0 | 2.40 Comm | 0.3003 | 0.3003 | 0.3003 | 0.0 | 1.60 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.00 Modify | 0.0011795 | 0.0011795 | 0.0011795 | 0.0 | 0.01 Other | | 0.6949 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74346 ave 74346 max 74346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74346 Ave neighs/atom = 640.914 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 : 866393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866393 -200.47407 -200.47407 5.2523624 -24.481928 12.629077 27.609938 -200.47407 0 866400 -200.47415 -200.47415 -2.3516199 -3.4608635 -0.9608693 -2.6331269 -200.47415 0 866500 -200.47418 -200.47418 0.021759388 -0.33328556 -1.0134418 1.4120055 -200.47418 0 866600 -200.47419 -200.47419 -0.12088418 -0.02562488 0.33111068 -0.66813833 -200.47419 0 866700 -200.47419 -200.47419 -0.10046705 -0.16560864 -0.18849686 0.052704359 -200.47419 0 866800 -200.47419 -200.47419 0.024723118 0.078361248 -0.23544334 0.23125145 -200.47419 0 866900 -200.47419 -200.47419 -0.011113702 -0.019681625 0.0023197499 -0.015979232 -200.47419 0 867000 -200.47419 -200.47419 -0.00082328847 0.0013825286 0.0046632491 -0.0085156431 -200.47419 0 867090 -200.47419 -200.47419 8.6394157e-07 -8.2684006e-05 0.0001706926 -8.5416772e-05 -200.47419 0 Loop time of 25.4754 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 = -200.474074784 -200.47419273 -200.47419273 Force two-norm initial, final = 0.159475 1.19225e-06 Force max component initial, final = 0.111857 6.91516e-07 Final line search alpha, max atom move = 1 6.91516e-07 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.584 | 23.584 | 23.584 | 0.0 | 92.58 Neigh | 0.54962 | 0.54962 | 0.54962 | 0.0 | 2.16 Comm | 0.37094 | 0.37094 | 0.37094 | 0.0 | 1.46 Output | 0.00039053 | 0.00039053 | 0.00039053 | 0.0 | 0.00 Modify | 0.0016017 | 0.0016017 | 0.0016017 | 0.0 | 0.01 Other | | 0.9689 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9394 ave 9394 max 9394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74358 ave 74358 max 74358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74358 Ave neighs/atom = 641.017 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 : 867090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867090 -200.46793 -200.46793 1.9966603 -10.643242 5.3259857 11.307237 -200.46793 0 867100 -200.46795 -200.46795 -0.13432069 -0.017868105 -0.084757457 -0.30033651 -200.46795 0 867200 -200.46795 -200.46795 0.18885277 0.13904084 0.25304594 0.17447153 -200.46795 0 867300 -200.46795 -200.46795 -0.027804143 -0.00093910941 -0.019032839 -0.06344048 -200.46795 0 867400 -200.46795 -200.46795 -0.056750999 -0.0401898 -0.057970855 -0.072092343 -200.46795 0 867500 -200.46795 -200.46795 0.013768151 -0.036965239 -0.0052612661 0.083530958 -200.46795 0 867600 -200.46795 -200.46795 0.010883237 0.0077791386 -0.022482791 0.047353364 -200.46795 0 867700 -200.46795 -200.46795 0.0066882781 0.0060843747 0.028011901 -0.014031441 -200.46795 0 867800 -200.46795 -200.46795 -0.034997784 -0.021573636 -0.058164381 -0.025255335 -200.46795 0 867900 -200.46795 -200.46795 -0.0061534604 -0.0061149475 -0.0048206061 -0.0075248275 -200.46795 0 868000 -200.46795 -200.46795 -0.00010387618 -8.7018796e-05 -0.00012298985 -0.00010161991 -200.46795 0 868100 -200.46795 -200.46795 -7.3423268e-05 7.936545e-06 -0.00016045904 -6.7747305e-05 -200.46795 0 868155 -200.46795 -200.46795 5.7431912e-06 -0.00024967921 3.0855485e-05 0.0002360533 -200.46795 0 Loop time of 38.2966 on 1 procs for 1065 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.467930476 -200.467954176 -200.467954176 Force two-norm initial, final = 0.067223 1.40097e-06 Force max component initial, final = 0.0458116 1.01166e-06 Final line search alpha, max atom move = 1 1.01166e-06 Iterations, force evaluations = 1065 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.934 | 35.934 | 35.934 | 0.0 | 93.83 Neigh | 0.088603 | 0.088603 | 0.088603 | 0.0 | 0.23 Comm | 0.51054 | 0.51054 | 0.51054 | 0.0 | 1.33 Output | 0.00062966 | 0.00062966 | 0.00062966 | 0.0 | 0.00 Modify | 0.0024881 | 0.0024881 | 0.0024881 | 0.0 | 0.01 Other | | 1.761 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74358 ave 74358 max 74358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74358 Ave neighs/atom = 641.017 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 : 868155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868155 -200.47047 -200.47047 -0.77675652 4.1924655 -2.1302511 -4.392484 -200.47047 0 868200 -200.47048 -200.47048 -0.26829863 0.48124522 -0.59540252 -0.69073857 -200.47048 0 868300 -200.47048 -200.47048 -0.020024971 -0.0083085054 -0.021963639 -0.029802769 -200.47048 0 868400 -200.47048 -200.47048 0.0036295038 0.0045381064 0.0056921172 0.0006582878 -200.47048 0 868459 -200.47048 -200.47048 -0.00017501327 -0.00022425832 0.00051670589 -0.00081748738 -200.47048 0 Loop time of 10.9541 on 1 procs for 304 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.47046999 -200.470476195 -200.470476195 Force two-norm initial, final = 0.0265569 6.80357e-06 Force max component initial, final = 0.0177966 3.31217e-06 Final line search alpha, max atom move = 1 3.31217e-06 Iterations, force evaluations = 304 608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.163 | 10.163 | 10.163 | 0.0 | 92.78 Neigh | 0.064304 | 0.064304 | 0.064304 | 0.0 | 0.59 Comm | 0.13538 | 0.13538 | 0.13538 | 0.0 | 1.24 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.00 Modify | 0.016929 | 0.016929 | 0.016929 | 0.0 | 0.15 Other | | 0.5745 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74338 ave 74338 max 74338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74338 Ave neighs/atom = 640.845 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 : 868459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868459 -200.48153 -200.48153 -3.5614932 18.63361 -9.2791082 -20.038982 -200.48153 0 868500 -200.48159 -200.48159 1.7677049 2.1011307 2.4038674 0.79811668 -200.48159 0 868600 -200.4816 -200.4816 -0.11346911 0.13771554 0.065215732 -0.5433386 -200.4816 0 868700 -200.4816 -200.4816 0.0098273706 0.0045806382 0.0061210933 0.01878038 -200.4816 0 868800 -200.4816 -200.4816 0.0055008695 0.0067633801 0.013262243 -0.003523015 -200.4816 0 868900 -200.4816 -200.4816 -4.0419914e-07 2.2755786e-05 1.7969771e-05 -4.1938154e-05 -200.4816 0 869000 -200.4816 -200.4816 2.8541884e-06 5.4164904e-06 1.1561078e-06 1.9899668e-06 -200.4816 0 869100 -200.4816 -200.4816 1.3402918e-08 1.3220143e-07 -1.0531666e-07 1.3323986e-08 -200.4816 0 869200 -200.4816 -200.4816 -7.5042502e-10 3.9422424e-10 -5.0522817e-09 2.4067824e-09 -200.4816 0 869300 -200.4816 -200.4816 1.7650408e-09 3.4628883e-09 -1.1241448e-09 2.956379e-09 -200.4816 0 869365 -200.4816 -200.4816 -6.628113e-10 -7.5325971e-10 -2.1962535e-10 -1.0155488e-09 -200.4816 0 Loop time of 32.9826 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 = -200.481532131 -200.481598748 -200.481598748 Force two-norm initial, final = 0.118188 1.05741e-11 Force max component initial, final = 0.0811895 4.11474e-12 Final line search alpha, max atom move = 1 4.11474e-12 Iterations, force evaluations = 906 1811 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.525 | 30.525 | 30.525 | 0.0 | 92.55 Neigh | 0.51742 | 0.51742 | 0.51742 | 0.0 | 1.57 Comm | 0.40136 | 0.40136 | 0.40136 | 0.0 | 1.22 Output | 0.00047708 | 0.00047708 | 0.00047708 | 0.0 | 0.00 Modify | 0.038884 | 0.038884 | 0.038884 | 0.0 | 0.12 Other | | 1.5 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74354 ave 74354 max 74354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74354 Ave neighs/atom = 640.983 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 : 869365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869365 -200.5004 -200.5004 -6.4567858 31.539035 -16.468811 -34.440581 -200.5004 0 869400 -200.50057 -200.50057 1.4420105 -0.68195136 2.3477743 2.6602087 -200.50057 0 869500 -200.50059 -200.50059 0.18463449 -0.79843285 1.1669067 0.18542964 -200.50059 0 869600 -200.50059 -200.50059 0.03555595 -0.11193004 0.062433904 0.15616398 -200.50059 0 869700 -200.50059 -200.50059 0.05255062 0.012093669 0.044519492 0.1010387 -200.50059 0 869800 -200.50059 -200.50059 -0.0031987343 0.010106541 -0.085604903 0.065902159 -200.50059 0 869900 -200.50059 -200.50059 0.0063647099 0.0026283867 0.00315746 0.013308283 -200.50059 0 870000 -200.50059 -200.50059 -0.00025433797 -0.0046999184 0.0019014658 0.0020354387 -200.50059 0 870100 -200.50059 -200.50059 -0.0085012744 -0.0077264212 -0.0025215092 -0.015255893 -200.50059 0 870200 -200.50059 -200.50059 0.0013469585 0.0033863569 0.0026799003 -0.0020253816 -200.50059 0 870294 -200.50059 -200.50059 -4.378171e-05 -0.0012996969 0.00063072361 0.00053762814 -200.50059 0 Loop time of 33.6898 on 1 procs for 929 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.500400976 -200.500592341 -200.500592341 Force two-norm initial, final = 0.202466 6.40734e-06 Force max component initial, final = 0.139534 5.26445e-06 Final line search alpha, max atom move = 1 5.26445e-06 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.524 | 31.524 | 31.524 | 0.0 | 93.57 Neigh | 0.43577 | 0.43577 | 0.43577 | 0.0 | 1.29 Comm | 0.48334 | 0.48334 | 0.48334 | 0.0 | 1.43 Output | 0.00050378 | 0.00050378 | 0.00050378 | 0.0 | 0.00 Modify | 0.002182 | 0.002182 | 0.002182 | 0.0 | 0.01 Other | | 1.245 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74358 ave 74358 max 74358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74358 Ave neighs/atom = 641.017 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 : 870294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870294 -200.52578 -200.52578 -8.3114901 43.58245 -22.938637 -45.578284 -200.52578 0 870300 -200.52601 -200.52601 -2.9318373 2.2592496 -1.3729313 -9.6818301 -200.52601 0 870400 -200.52612 -200.52612 -1.7550499 -4.2258002 -2.9025962 1.8632467 -200.52612 0 870500 -200.52613 -200.52613 0.19623206 0.43895086 0.088467543 0.061277788 -200.52613 0 870600 -200.52613 -200.52613 0.21260891 0.27367012 -0.0082501451 0.37240674 -200.52613 0 870700 -200.52613 -200.52613 -0.020848738 -0.047338059 -0.016871099 0.0016629429 -200.52613 0 870800 -200.52613 -200.52613 -0.013918419 -0.015381382 0.0025642797 -0.028938156 -200.52613 0 870900 -200.52613 -200.52613 0.00016951492 0.0037844628 -0.0046488188 0.0013729008 -200.52613 0 871000 -200.52613 -200.52613 0.0010070009 0.00074056063 0.0014529214 0.0008275206 -200.52613 0 871100 -200.52613 -200.52613 0.0012227668 -0.00039261556 -0.00081115627 0.0048720722 -200.52613 0 871110 -200.52613 -200.52613 0.00039991765 0.0030471022 -0.00014618974 -0.0017011595 -200.52613 0 Loop time of 30.0067 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 = -200.525782096 -200.526126735 -200.526126735 Force two-norm initial, final = 0.274274 1.47881e-05 Force max component initial, final = 0.184646 1.23405e-05 Final line search alpha, max atom move = 1 1.23405e-05 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.419 | 27.419 | 27.419 | 0.0 | 91.38 Neigh | 0.77265 | 0.77265 | 0.77265 | 0.0 | 2.57 Comm | 0.62854 | 0.62854 | 0.62854 | 0.0 | 2.09 Output | 0.0004611 | 0.0004611 | 0.0004611 | 0.0 | 0.00 Modify | 0.0018837 | 0.0018837 | 0.0018837 | 0.0 | 0.01 Other | | 1.184 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74130 ave 74130 max 74130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74130 Ave neighs/atom = 639.052 Neighbor list builds = 83 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 871110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871110 -200.55575 -200.55575 -9.9636994 53.135438 -29.241405 -53.785131 -200.55575 0 871200 -200.55623 -200.55623 -0.085726205 -0.0035850359 -0.16387014 -0.089723438 -200.55623 0 871300 -200.55623 -200.55623 -0.18419173 -0.27051579 -0.059753516 -0.22230588 -200.55623 0 871400 -200.55623 -200.55623 0.018013169 -0.021307991 0.090103411 -0.014755912 -200.55623 0 871500 -200.55623 -200.55623 -0.0011482152 -0.0004014856 -0.002952523 -9.0637035e-05 -200.55623 0 871533 -200.55623 -200.55623 0.00059168013 0.0031046367 -0.0019412651 0.00061166878 -200.55623 0 Loop time of 15.9842 on 1 procs for 423 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.555747223 -200.556234826 -200.556234826 Force two-norm initial, final = 0.331145 1.53557e-05 Force max component initial, final = 0.217877 1.25716e-05 Final line search alpha, max atom move = 1 1.25716e-05 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.283 | 14.283 | 14.283 | 0.0 | 89.36 Neigh | 0.70145 | 0.70145 | 0.70145 | 0.0 | 4.39 Comm | 0.29578 | 0.29578 | 0.29578 | 0.0 | 1.85 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.00 Modify | 0.0010242 | 0.0010242 | 0.0010242 | 0.0 | 0.01 Other | | 0.7027 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74154 ave 74154 max 74154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74154 Ave neighs/atom = 639.259 Neighbor list builds = 72 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 871533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871533 -200.58774 -200.58774 -10.456777 59.891802 -34.504954 -56.757179 -200.58774 0 871600 -200.58826 -200.58826 0.29621723 2.6522463 -1.3095118 -0.45408273 -200.58826 0 871700 -200.5883 -200.5883 -0.83852993 -1.1725574 0.23987933 -1.5829117 -200.5883 0 871800 -200.5883 -200.5883 0.14353604 0.16180857 0.36312907 -0.094329532 -200.5883 0 871900 -200.5883 -200.5883 0.00038610627 0.001281767 -0.0016335155 0.0015100672 -200.5883 0 872000 -200.5883 -200.5883 -0.065469426 -0.13599158 -0.033318556 -0.027098145 -200.5883 0 872100 -200.5883 -200.5883 0.027713674 0.028047869 0.04279062 0.012302534 -200.5883 0 872200 -200.5883 -200.5883 -0.0028784735 0.014774551 0.013199423 -0.036609394 -200.5883 0 872300 -200.5883 -200.5883 -0.001197341 -0.00056566327 -0.0016821351 -0.0013442246 -200.5883 0 872400 -200.5883 -200.5883 -0.00038834893 0.00047975621 0.00081443905 -0.002459242 -200.5883 0 872500 -200.5883 -200.5883 -3.3669758e-05 5.6384399e-05 -4.7818471e-05 -0.0001095752 -200.5883 0 872595 -200.5883 -200.5883 1.4762245e-07 3.820067e-06 7.0184363e-06 -1.0395636e-05 -200.5883 0 Loop time of 39.1203 on 1 procs for 1062 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.587739748 -200.588303658 -200.588303658 Force two-norm initial, final = 0.3651 2.39247e-07 Force max component initial, final = 0.242594 5.87852e-08 Final line search alpha, max atom move = 0.5 2.93926e-08 Iterations, force evaluations = 1062 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.005 | 36.005 | 36.005 | 0.0 | 92.04 Neigh | 0.96977 | 0.96977 | 0.96977 | 0.0 | 2.48 Comm | 0.57039 | 0.57039 | 0.57039 | 0.0 | 1.46 Output | 0.0005219 | 0.0005219 | 0.0005219 | 0.0 | 0.00 Modify | 0.022811 | 0.022811 | 0.022811 | 0.0 | 0.06 Other | | 1.552 | | | 3.97 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: 74354 ave 74354 max 74354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74354 Ave neighs/atom = 640.983 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 : 872595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872595 -200.61854 -200.61854 -10.158689 62.910384 -38.796042 -54.590408 -200.61854 0 872600 -200.61888 -200.61888 -22.577123 -13.629658 -44.358593 -9.7431185 -200.61888 0 872700 -200.61907 -200.61907 0.083182819 -0.26341992 0.5094628 0.0035055724 -200.61907 0 872800 -200.61908 -200.61908 0.31443971 0.31313157 0.39720513 0.23298243 -200.61908 0 872900 -200.61908 -200.61908 0.04550154 0.060486373 -0.074033071 0.15005132 -200.61908 0 873000 -200.61908 -200.61908 0.096747403 0.18275523 0.032796922 0.074690058 -200.61908 0 873100 -200.61908 -200.61908 -0.029626568 -0.077753571 -0.022729606 0.011603474 -200.61908 0 873200 -200.61908 -200.61908 -0.039660281 -0.0087043262 -0.064012685 -0.046263833 -200.61908 0 873300 -200.61908 -200.61908 -0.0095912033 -0.010553402 -0.0083920159 -0.0098281919 -200.61908 0 873400 -200.61908 -200.61908 -0.00020829345 -0.00089257923 0.00059109383 -0.00032339495 -200.61908 0 873500 -200.61908 -200.61908 1.0842482e-05 5.2012705e-06 1.5537088e-05 1.1789086e-05 -200.61908 0 873600 -200.61908 -200.61908 -1.0302951e-06 -1.7017036e-06 -3.7705508e-07 -1.0121267e-06 -200.61908 0 873643 -200.61908 -200.61908 2.686638e-08 -1.194459e-08 7.7571567e-08 1.4972164e-08 -200.61908 0 Loop time of 36.5588 on 1 procs for 1048 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.618541215 -200.619081034 -200.619081034 Force two-norm initial, final = 0.374699 5.18837e-10 Force max component initial, final = 0.254799 3.14229e-10 Final line search alpha, max atom move = 1 3.14229e-10 Iterations, force evaluations = 1048 2096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.192 | 33.192 | 33.192 | 0.0 | 90.79 Neigh | 1.1135 | 1.1135 | 1.1135 | 0.0 | 3.05 Comm | 0.62375 | 0.62375 | 0.62375 | 0.0 | 1.71 Output | 0.00061631 | 0.00061631 | 0.00061631 | 0.0 | 0.00 Modify | 0.018814 | 0.018814 | 0.018814 | 0.0 | 0.05 Other | | 1.61 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74642 ave 74642 max 74642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74642 Ave neighs/atom = 643.466 Neighbor list builds = 104 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 873643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873643 -200.64445 -200.64445 -8.0865577 62.474976 -41.522368 -45.212281 -200.64445 0 873700 -200.64485 -200.64485 0.22624268 0.31352788 0.21977217 0.14542798 -200.64485 0 873800 -200.64486 -200.64486 0.4357942 0.23573638 0.50175144 0.5698948 -200.64486 0 873900 -200.64486 -200.64486 -0.20350834 -0.11053268 -0.081680827 -0.41831151 -200.64486 0 874000 -200.64486 -200.64486 0.26890337 -0.12988463 1.1828024 -0.24620765 -200.64486 0 874100 -200.64486 -200.64486 0.0025652501 -0.001369781 1.5441111e-05 0.0090500903 -200.64486 0 874200 -200.64486 -200.64486 -0.00029156657 -0.00096814135 0.0018693789 -0.0017759373 -200.64486 0 874300 -200.64486 -200.64486 6.7146092e-05 -0.00050002329 0.00015077623 0.00055068533 -200.64486 0 874400 -200.64486 -200.64486 -1.7230668e-05 -3.2680092e-05 -3.7207452e-05 1.819554e-05 -200.64486 0 874417 -200.64486 -200.64486 -6.1822678e-09 2.1331811e-07 1.0066656e-07 -3.3253147e-07 -200.64486 0 Loop time of 24.7893 on 1 procs for 774 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.644453121 -200.644860434 -200.644860434 Force two-norm initial, final = 0.356599 1.41634e-08 Force max component initial, final = 0.253012 3.65097e-09 Final line search alpha, max atom move = 0.5 1.82548e-09 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.039 | 23.039 | 23.039 | 0.0 | 92.94 Neigh | 0.43282 | 0.43282 | 0.43282 | 0.0 | 1.75 Comm | 0.26855 | 0.26855 | 0.26855 | 0.0 | 1.08 Output | 0.00044489 | 0.00044489 | 0.00044489 | 0.0 | 0.00 Modify | 0.0017996 | 0.0017996 | 0.0017996 | 0.0 | 0.01 Other | | 1.046 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74694 ave 74694 max 74694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74694 Ave neighs/atom = 643.914 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 : 874417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874417 -200.66156 -200.66156 -5.4942892 56.578748 -42.97546 -30.086155 -200.66156 0 874500 -200.66177 -200.66177 0.2714 -0.86002494 2.092157 -0.41793201 -200.66177 0 874600 -200.66178 -200.66178 0.025498845 -0.14240428 0.075798862 0.14310195 -200.66178 0 874700 -200.66178 -200.66178 -0.06559446 -0.044777611 -0.019037286 -0.13296848 -200.66178 0 874800 -200.66178 -200.66178 0.0070896687 0.011112632 0.0021168667 0.0080395067 -200.66178 0 874900 -200.66178 -200.66178 0.00082520187 0.00063021456 0.0023737471 -0.00052835609 -200.66178 0 875000 -200.66178 -200.66178 -9.8676254e-05 -9.2130341e-05 -6.5147069e-05 -0.00013875135 -200.66178 0 875100 -200.66178 -200.66178 3.8534682e-08 4.0252641e-08 -4.6207718e-08 1.2155912e-07 -200.66178 0 875176 -200.66178 -200.66178 2.8607597e-08 -1.5586277e-08 8.2470179e-08 1.8938887e-08 -200.66178 0 Loop time of 24.5523 on 1 procs for 759 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.661558461 -200.661776263 -200.661776263 Force two-norm initial, final = 0.313415 6.56664e-10 Force max component initial, final = 0.229118 3.34044e-10 Final line search alpha, max atom move = 1 3.34044e-10 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.52 | 22.52 | 22.52 | 0.0 | 91.72 Neigh | 0.57081 | 0.57081 | 0.57081 | 0.0 | 2.32 Comm | 0.4413 | 0.4413 | 0.4413 | 0.0 | 1.80 Output | 0.00036407 | 0.00036407 | 0.00036407 | 0.0 | 0.00 Modify | 0.0017514 | 0.0017514 | 0.0017514 | 0.0 | 0.01 Other | | 1.019 | | | 4.15 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: 74786 ave 74786 max 74786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74786 Ave neighs/atom = 644.707 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 : 875176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875176 -200.66625 -200.66625 -1.4381107 46.642152 -42.630698 -8.3257866 -200.66625 0 875200 -200.66631 -200.66631 -1.0150427 -0.5772179 -0.70592653 -1.7619836 -200.66631 0 875300 -200.66632 -200.66632 0.10286607 0.15199049 -0.13566439 0.29227211 -200.66632 0 875400 -200.66632 -200.66632 0.1772056 0.48694016 -0.15974505 0.2044217 -200.66632 0 875500 -200.66632 -200.66632 0.074095859 0.084954169 0.11120042 0.026132988 -200.66632 0 875600 -200.66632 -200.66632 -0.037504774 -0.16933932 0.017895253 0.038929748 -200.66632 0 875700 -200.66632 -200.66632 0.00034952197 -0.0021074768 0.0065798901 -0.0034238475 -200.66632 0 875800 -200.66632 -200.66632 -0.00028395481 -0.0002649853 -0.00036941048 -0.00021746865 -200.66632 0 875862 -200.66632 -200.66632 -2.3162611e-06 1.5091793e-05 2.4201126e-05 -4.6241702e-05 -200.66632 0 Loop time of 21.6436 on 1 procs for 686 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.666247187 -200.666318132 -200.666318132 Force two-norm initial, final = 0.258234 2.20894e-07 Force max component initial, final = 0.18887 1.87253e-07 Final line search alpha, max atom move = 1 1.87253e-07 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.25 | 20.25 | 20.25 | 0.0 | 93.56 Neigh | 0.07671 | 0.07671 | 0.07671 | 0.0 | 0.35 Comm | 0.34282 | 0.34282 | 0.34282 | 0.0 | 1.58 Output | 0.00040364 | 0.00040364 | 0.00040364 | 0.0 | 0.00 Modify | 0.0015514 | 0.0015514 | 0.0015514 | 0.0 | 0.01 Other | | 0.9717 | | | 4.49 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: 74882 ave 74882 max 74882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74882 Ave neighs/atom = 645.534 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 875862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875862 -200.65586 -200.65586 3.5603957 32.942754 -40.469361 18.207794 -200.65586 0 875900 -200.65595 -200.65595 0.63227968 -0.65688695 1.8954005 0.65832545 -200.65595 0 876000 -200.65595 -200.65595 -0.036444293 -0.09210471 0.06848761 -0.085715779 -200.65595 0 876100 -200.65595 -200.65595 0.051291227 -0.31446105 -0.048249129 0.51658386 -200.65595 0 876200 -200.65595 -200.65595 0.012408162 -0.0061318237 0.0056592203 0.037697089 -200.65595 0 876300 -200.65595 -200.65595 0.00060995694 0.0015499681 -0.00043434764 0.00071425037 -200.65595 0 876400 -200.65595 -200.65595 -1.4986898e-07 2.0030777e-05 1.6964624e-05 -3.7445008e-05 -200.65595 0 876500 -200.65595 -200.65595 1.3736904e-07 1.5780539e-07 1.2466862e-07 1.296331e-07 -200.65595 0 876525 -200.65595 -200.65595 8.3050494e-10 -4.9274373e-09 1.0865113e-08 -3.4461613e-09 -200.65595 0 Loop time of 21.1609 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 = -200.655855811 -200.655951758 -200.655951758 Force two-norm initial, final = 0.224373 2.49236e-10 Force max component initial, final = 0.163872 5.58407e-11 Final line search alpha, max atom move = 1 5.58407e-11 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.819 | 19.819 | 19.819 | 0.0 | 93.66 Neigh | 0.25794 | 0.25794 | 0.25794 | 0.0 | 1.22 Comm | 0.27458 | 0.27458 | 0.27458 | 0.0 | 1.30 Output | 0.00037313 | 0.00037313 | 0.00037313 | 0.0 | 0.00 Modify | 0.017822 | 0.017822 | 0.017822 | 0.0 | 0.08 Other | | 0.7909 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74914 ave 74914 max 74914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74914 Ave neighs/atom = 645.81 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 876525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876525 -200.62926 -200.62926 8.8273225 16.229998 -36.840217 47.092186 -200.62926 0 876600 -200.62963 -200.62963 -4.1931676 -1.8812284 -6.7592766 -3.9389979 -200.62963 0 876700 -200.62964 -200.62964 -0.013870681 -0.028049433 -0.013327459 -0.00023515097 -200.62964 0 876800 -200.62964 -200.62964 -0.0039015029 0.019276333 -0.0080255787 -0.022955263 -200.62964 0 876900 -200.62964 -200.62964 0.0015191592 0.018211978 0.0027069175 -0.016361418 -200.62964 0 877000 -200.62964 -200.62964 -0.00011731703 6.1946832e-05 -0.00047183812 5.7940194e-05 -200.62964 0 877100 -200.62964 -200.62964 1.8081302e-07 1.7157197e-07 1.9984905e-07 1.7101805e-07 -200.62964 0 877200 -200.62964 -200.62964 8.4370421e-08 3.4684382e-08 1.629661e-07 5.5460782e-08 -200.62964 0 877226 -200.62964 -200.62964 3.196611e-09 2.3159779e-08 2.6580184e-08 -4.015013e-08 -200.62964 0 Loop time of 22.6528 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 = -200.629261045 -200.629638941 -200.629638941 Force two-norm initial, final = 0.253843 2.20457e-10 Force max component initial, final = 0.190696 1.62566e-10 Final line search alpha, max atom move = 1 1.62566e-10 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.725 | 20.725 | 20.725 | 0.0 | 91.49 Neigh | 0.56866 | 0.56866 | 0.56866 | 0.0 | 2.51 Comm | 0.36817 | 0.36817 | 0.36817 | 0.0 | 1.63 Output | 0.00038314 | 0.00038314 | 0.00038314 | 0.0 | 0.00 Modify | 0.0015764 | 0.0015764 | 0.0015764 | 0.0 | 0.01 Other | | 0.9885 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74910 ave 74910 max 74910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74910 Ave neighs/atom = 645.776 Neighbor list builds = 58 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 877226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877226 -200.58719 -200.58719 13.940808 -1.5004356 -32.18937 75.51223 -200.58719 0 877300 -200.58804 -200.58804 -0.10692651 0.17444479 -1.4345813 0.93935697 -200.58804 0 877400 -200.58808 -200.58808 -0.37035808 -1.2358031 0.11743004 0.0072987783 -200.58808 0 877500 -200.58809 -200.58809 0.017622228 0.35205206 -0.21700233 -0.08218305 -200.58809 0 877600 -200.58809 -200.58809 0.071901428 0.0011856234 0.2116937 0.0028249563 -200.58809 0 877700 -200.58809 -200.58809 0.0014199815 0.00085993602 -0.0065403466 0.0099403551 -200.58809 0 877800 -200.58809 -200.58809 0.012125902 0.021967939 0.0094483368 0.0049614308 -200.58809 0 877900 -200.58809 -200.58809 4.9510145e-05 -5.1967079e-05 0.00037950196 -0.00017900445 -200.58809 0 877949 -200.58809 -200.58809 -1.3635031e-07 -6.2453709e-07 2.4254769e-07 -2.706153e-08 -200.58809 0 Loop time of 23.4036 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 = linesearch alpha is zero Energy initial, next-to-last, final = -200.587191358 -200.58809281 -200.58809281 Force two-norm initial, final = 0.338083 2.11347e-07 Force max component initial, final = 0.305803 5.64057e-08 Final line search alpha, max atom move = 0.5 2.82029e-08 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.486 | 21.486 | 21.486 | 0.0 | 91.81 Neigh | 0.54319 | 0.54319 | 0.54319 | 0.0 | 2.32 Comm | 0.33078 | 0.33078 | 0.33078 | 0.0 | 1.41 Output | 0.00038362 | 0.00038362 | 0.00038362 | 0.0 | 0.00 Modify | 0.0016346 | 0.0016346 | 0.0016346 | 0.0 | 0.01 Other | | 1.041 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74914 ave 74914 max 74914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74914 Ave neighs/atom = 645.81 Neighbor list builds = 66 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 : 877949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877949 -200.5321 -200.5321 18.412622 -18.753376 -26.824169 100.81541 -200.5321 0 878000 -200.5336 -200.5336 -1.6002426 -0.90943522 -1.6880375 -2.2032551 -200.5336 0 878100 -200.53364 -200.53364 0.10128963 -0.58345262 -0.37112907 1.2584506 -200.53364 0 878200 -200.53364 -200.53364 -0.052302313 -0.16514988 -0.30720276 0.3154457 -200.53364 0 878300 -200.53364 -200.53364 -0.026782594 -0.055408451 -0.043496111 0.018556778 -200.53364 0 878400 -200.53364 -200.53364 0.014900094 0.0085797374 0.024729442 0.011391104 -200.53364 0 878500 -200.53364 -200.53364 0.00243367 0.017903234 -0.002850336 -0.0077518878 -200.53364 0 878600 -200.53364 -200.53364 0.0033344546 -0.0015859397 0.00059464714 0.010994656 -200.53364 0 878700 -200.53364 -200.53364 0.031903909 0.018348231 0.037910425 0.03945307 -200.53364 0 878786 -200.53364 -200.53364 6.8382119e-06 1.5451987e-05 -1.0978099e-05 1.6040748e-05 -200.53364 0 Loop time of 27.0776 on 1 procs for 837 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.532100366 -200.533644313 -200.533644313 Force two-norm initial, final = 0.436877 7.67112e-07 Force max component initial, final = 0.408324 1.62095e-07 Final line search alpha, max atom move = 1 1.62095e-07 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.846 | 24.846 | 24.846 | 0.0 | 91.76 Neigh | 0.62166 | 0.62166 | 0.62166 | 0.0 | 2.30 Comm | 0.40067 | 0.40067 | 0.40067 | 0.0 | 1.48 Output | 0.000422 | 0.000422 | 0.000422 | 0.0 | 0.00 Modify | 0.034651 | 0.034651 | 0.034651 | 0.0 | 0.13 Other | | 1.175 | | | 4.34 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: 74926 ave 74926 max 74926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74926 Ave neighs/atom = 645.914 Neighbor list builds = 71 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 878786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878786 -200.46761 -200.46761 21.863737 -33.519639 -21.535172 120.64602 -200.46761 0 878800 -200.46942 -200.46942 2.717572 4.921189 1.912245 1.319282 -200.46942 0 878900 -200.46974 -200.46974 1.2024393 1.1320759 1.1748294 1.3004126 -200.46974 0 879000 -200.46974 -200.46974 0.32016026 0.082346237 0.20193891 0.67619564 -200.46974 0 879100 -200.46974 -200.46974 -0.041337911 -0.25323141 -0.20487043 0.33408811 -200.46974 0 879200 -200.46974 -200.46974 0.013080452 -0.21785634 0.31061193 -0.053514234 -200.46974 0 879300 -200.46974 -200.46974 -0.040817146 -0.042457066 -0.071875292 -0.0081190814 -200.46974 0 879400 -200.46974 -200.46974 0.017659245 0.034222931 -0.0055217698 0.024276573 -200.46974 0 879500 -200.46974 -200.46974 0.0012127026 -0.0042334596 -0.0026792915 0.010550859 -200.46974 0 879600 -200.46974 -200.46974 -0.00023052537 -0.00069125831 -0.0016254237 0.0016251059 -200.46974 0 879700 -200.46974 -200.46974 -5.0062209e-07 3.3963254e-06 -4.2909575e-06 -6.0723416e-07 -200.46974 0 879754 -200.46974 -200.46974 -8.5058479e-07 -4.1332138e-07 -7.7862592e-07 -1.3598071e-06 -200.46974 0 Loop time of 31.3127 on 1 procs for 968 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.467610265 -200.469742507 -200.469742507 Force two-norm initial, final = 0.523541 7.8152e-09 Force max component initial, final = 0.488723 5.50709e-09 Final line search alpha, max atom move = 1 5.50709e-09 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.832 | 28.832 | 28.832 | 0.0 | 92.08 Neigh | 0.70986 | 0.70986 | 0.70986 | 0.0 | 2.27 Comm | 0.41738 | 0.41738 | 0.41738 | 0.0 | 1.33 Output | 0.00054288 | 0.00054288 | 0.00054288 | 0.0 | 0.00 Modify | 0.0022008 | 0.0022008 | 0.0022008 | 0.0 | 0.01 Other | | 1.35 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9353 ave 9353 max 9353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74894 ave 74894 max 74894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74894 Ave neighs/atom = 645.638 Neighbor list builds = 90 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 879754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879754 -200.39784 -200.39784 23.930073 -44.674167 -16.710211 133.1746 -200.39784 0 879800 -200.40023 -200.40023 -0.38980355 -0.78287717 0.14399038 -0.53052386 -200.40023 0 879900 -200.40035 -200.40035 1.0509237 -0.15518527 1.566421 1.7415353 -200.40035 0 880000 -200.40035 -200.40035 0.048706468 -0.20847717 -0.072068271 0.42666484 -200.40035 0 880100 -200.40035 -200.40035 -0.40703967 -0.47251786 -0.40467793 -0.34392321 -200.40035 0 880200 -200.40035 -200.40035 0.051099994 0.098022442 0.031241497 0.024036043 -200.40035 0 880300 -200.40035 -200.40035 -0.010820158 0.0026659811 -0.014000092 -0.021126363 -200.40035 0 880400 -200.40035 -200.40035 -5.8721448e-07 2.0260056e-06 3.4998809e-06 -7.28753e-06 -200.40035 0 880431 -200.40035 -200.40035 -2.9692414e-06 -9.970777e-07 -7.7882339e-07 -7.131823e-06 -200.40035 0 Loop time of 22.1262 on 1 procs for 677 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.39783916 -200.400354468 -200.400354468 Force two-norm initial, final = 0.582675 5.14128e-08 Force max component initial, final = 0.539584 2.88889e-08 Final line search alpha, max atom move = 1 2.88889e-08 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.102 | 20.102 | 20.102 | 0.0 | 90.85 Neigh | 0.70624 | 0.70624 | 0.70624 | 0.0 | 3.19 Comm | 0.40197 | 0.40197 | 0.40197 | 0.0 | 1.82 Output | 0.00037456 | 0.00037456 | 0.00037456 | 0.0 | 0.00 Modify | 0.0016236 | 0.0016236 | 0.0016236 | 0.0 | 0.01 Other | | 0.9145 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9353 ave 9353 max 9353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74858 ave 74858 max 74858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74858 Ave neighs/atom = 645.328 Neighbor list builds = 83 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 880431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880431 -200.32677 -200.32677 24.79425 -51.445627 -12.453927 138.2823 -200.32677 0 880500 -200.32931 -200.32931 1.0743254 1.7222326 -0.16556788 1.6663116 -200.32931 0 880600 -200.32936 -200.32936 1.285648 1.6384208 1.8296119 0.38891133 -200.32936 0 880700 -200.32938 -200.32938 0.56184523 1.7131306 1.9236561 -1.951251 -200.32938 0 880800 -200.3294 -200.3294 0.5414482 0.080431963 0.81778599 0.72612666 -200.3294 0 880900 -200.3294 -200.3294 -0.0024973212 0.0018905748 0.00062238553 -0.010004924 -200.3294 0 881000 -200.3294 -200.3294 0.0014316616 0.00022723465 0.0001897042 0.003878046 -200.3294 0 881100 -200.3294 -200.3294 0.00097608276 0.00059679277 -0.00023666919 0.0025681247 -200.3294 0 881200 -200.3294 -200.3294 6.7420754e-06 -1.1437804e-05 2.3824241e-05 7.8397895e-06 -200.3294 0 881228 -200.3294 -200.3294 -2.1013883e-09 1.1188441e-09 2.1186186e-09 -9.5416276e-09 -200.3294 0 Loop time of 27.1096 on 1 procs for 797 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.326767118 -200.329399428 -200.329399428 Force two-norm initial, final = 0.609693 4.85035e-10 Force max component initial, final = 0.560407 1.00643e-10 Final line search alpha, max atom move = 0.5 5.03215e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.209 | 24.209 | 24.209 | 0.0 | 89.30 Neigh | 1.3772 | 1.3772 | 1.3772 | 0.0 | 5.08 Comm | 0.40395 | 0.40395 | 0.40395 | 0.0 | 1.49 Output | 0.00047612 | 0.00047612 | 0.00047612 | 0.0 | 0.00 Modify | 0.01821 | 0.01821 | 0.01821 | 0.0 | 0.07 Other | | 1.1 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74970 ave 74970 max 74970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74970 Ave neighs/atom = 646.293 Neighbor list builds = 154 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 881228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881228 -200.31118 -200.31118 6.2589039 -0.86478657 -15.275431 34.916929 -200.31118 0 881300 -200.31134 -200.31134 -0.70890569 -1.4646189 -0.2181512 -0.44394699 -200.31134 0 881400 -200.31135 -200.31135 -0.096529407 -0.073925617 -0.034500792 -0.18116181 -200.31135 0 881500 -200.31135 -200.31135 0.021169156 0.0037406222 0.044399283 0.015367564 -200.31135 0 881600 -200.31135 -200.31135 0.0074502612 0.0048388878 0.0068681788 0.010643717 -200.31135 0 881659 -200.31135 -200.31135 -0.0082877349 -0.005971087 -0.013392661 -0.005499457 -200.31135 0 Loop time of 14.0895 on 1 procs for 431 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.311180554 -200.311348687 -200.311348687 Force two-norm initial, final = 0.156857 6.39992e-05 Force max component initial, final = 0.14154 5.42957e-05 Final line search alpha, max atom move = 1 5.42957e-05 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.026 | 13.026 | 13.026 | 0.0 | 92.46 Neigh | 0.28972 | 0.28972 | 0.28972 | 0.0 | 2.06 Comm | 0.22208 | 0.22208 | 0.22208 | 0.0 | 1.58 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.00 Modify | 0.0010338 | 0.0010338 | 0.0010338 | 0.0 | 0.01 Other | | 0.55 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75002 ave 75002 max 75002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75002 Ave neighs/atom = 646.569 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 881659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881659 -200.23775 -200.23775 25.099698 -53.957458 -11.625545 140.8821 -200.23775 0 881700 -200.24014 -200.24014 0.30097544 1.9240911 3.3077494 -4.3289142 -200.24014 0 881800 -200.24031 -200.24031 -2.5137337 0.063193514 -5.6891658 -1.9152288 -200.24031 0 881900 -200.24037 -200.24037 -0.25782337 0.011813573 -1.0890714 0.3037877 -200.24037 0 882000 -200.24038 -200.24038 -0.25020068 -0.30283057 -0.044953607 -0.40281786 -200.24038 0 882100 -200.24038 -200.24038 -0.15388335 -0.28357382 -0.058833968 -0.11924227 -200.24038 0 882200 -200.24038 -200.24038 -0.084750744 -0.052698095 -0.036808939 -0.1647452 -200.24038 0 882300 -200.24038 -200.24038 0.016615636 0.016703837 -0.10897891 0.14212198 -200.24038 0 882400 -200.24038 -200.24038 -0.00058793183 -0.0016796176 -0.00080559829 0.0007214204 -200.24038 0 882500 -200.24038 -200.24038 0.00040466656 0.00028147248 0.00075269718 0.00017983002 -200.24038 0 882600 -200.24038 -200.24038 -0.00018522732 -0.00060121191 0.00059836624 -0.00055283629 -200.24038 0 882700 -200.24038 -200.24038 -0.00017568787 -9.8516348e-05 -0.0002455231 -0.00018302417 -200.24038 0 882800 -200.24038 -200.24038 1.7518211e-09 -3.9680409e-07 -3.8403108e-07 7.8609063e-07 -200.24038 0 882891 -200.24038 -200.24038 -6.9409079e-09 2.0801056e-09 -2.1737011e-08 -1.165818e-09 -200.24038 0 Loop time of 37.118 on 1 procs for 1232 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.237751363 -200.240378575 -200.240378575 Force two-norm initial, final = 0.622934 1.18619e-10 Force max component initial, final = 0.57112 8.81366e-11 Final line search alpha, max atom move = 1 8.81366e-11 Iterations, force evaluations = 1232 2463 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.425 | 33.425 | 33.425 | 0.0 | 90.05 Neigh | 1.6675 | 1.6675 | 1.6675 | 0.0 | 4.49 Comm | 0.57492 | 0.57492 | 0.57492 | 0.0 | 1.55 Output | 0.029262 | 0.029262 | 0.029262 | 0.0 | 0.08 Modify | 0.0028224 | 0.0028224 | 0.0028224 | 0.0 | 0.01 Other | | 1.418 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74906 ave 74906 max 74906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74906 Ave neighs/atom = 645.741 Neighbor list builds = 172 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 : 882891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882891 -200.17258 -200.17258 23.236533 -53.372807 -8.5273043 131.60971 -200.17258 0 882900 -200.1743 -200.1743 -8.9623179 -21.724351 -12.22737 7.0647674 -200.1743 0 883000 -200.17477 -200.17477 -0.43425826 -0.53618185 -3.0091885 2.2425955 -200.17477 0 883100 -200.17481 -200.17481 0.030341768 0.10788947 0.40442864 -0.42129281 -200.17481 0 883200 -200.17482 -200.17482 0.46575093 0.60933305 -0.16689397 0.95481372 -200.17482 0 883300 -200.17482 -200.17482 -0.00088064426 0.01780864 -0.038417319 0.017966746 -200.17482 0 883400 -200.17482 -200.17482 -0.0062003172 0.039489667 0.036458195 -0.094548814 -200.17482 0 883500 -200.17482 -200.17482 -0.0095893455 -0.04825493 0.037591404 -0.018104511 -200.17482 0 883600 -200.17482 -200.17482 -0.012216732 -0.02065896 0.0015391952 -0.017530431 -200.17482 0 883700 -200.17482 -200.17482 -0.009799634 -0.010927637 -0.0090234445 -0.0094478205 -200.17482 0 883800 -200.17482 -200.17482 -0.0027834247 -0.0002832312 -5.7786557e-05 -0.0080092563 -200.17482 0 883900 -200.17482 -200.17482 -0.0053785661 -0.0018871743 -0.0013542844 -0.01289424 -200.17482 0 884000 -200.17482 -200.17482 -0.0072134923 -0.0067482887 -0.011250816 -0.0036413727 -200.17482 0 884100 -200.17482 -200.17482 -0.0027339181 -0.0013136232 -0.0011621411 -0.0057259899 -200.17482 0 884200 -200.17482 -200.17482 -0.0020470034 -0.0009299584 -0.00090508857 -0.0043059632 -200.17482 0 884300 -200.17482 -200.17482 0.00093469896 0.0028600282 0.002956392 -0.0030123233 -200.17482 0 884400 -200.17482 -200.17482 -0.00064564928 -0.000289572 -0.00027084741 -0.0013765284 -200.17482 0 884500 -200.17482 -200.17482 -0.00047318515 -0.00016803623 -0.00015213331 -0.0010993859 -200.17482 0 884600 -200.17482 -200.17482 -0.00041302566 -0.00014757719 -0.00013372736 -0.00095777241 -200.17482 0 884700 -200.17482 -200.17482 0.0043618332 -0.010215944 0.008064016 0.015237428 -200.17482 0 884800 -200.17482 -200.17482 0.0011441241 4.4602719e-05 0.00043026758 0.0029575021 -200.17482 0 884900 -200.17482 -200.17482 -0.00022699135 -0.00031069451 -0.00042406785 5.3788329e-05 -200.17482 0 885000 -200.17482 -200.17482 -1.0609417e-06 -7.0323946e-06 4.8666923e-06 -1.0171227e-06 -200.17482 0 885100 -200.17482 -200.17482 6.1975658e-05 -1.796068e-05 0.00010547563 9.8412018e-05 -200.17482 0 885200 -200.17482 -200.17482 2.1912119e-05 4.2528471e-06 2.5528711e-05 3.5954799e-05 -200.17482 0 885300 -200.17482 -200.17482 1.668603e-05 1.3559747e-05 1.6929781e-05 1.9568563e-05 -200.17482 0 885400 -200.17482 -200.17482 -1.4629463e-06 2.8448174e-07 -3.1508437e-06 -1.522477e-06 -200.17482 0 885500 -200.17482 -200.17482 -4.2655472e-07 7.178926e-08 -9.2651148e-07 -4.2494196e-07 -200.17482 0 885600 -200.17482 -200.17482 -4.5353892e-08 5.5241102e-09 -1.0127941e-07 -4.0306374e-08 -200.17482 0 885700 -200.17482 -200.17482 -4.2634065e-10 -1.3198403e-09 1.0058601e-09 -9.6504174e-10 -200.17482 0 885739 -200.17482 -200.17482 -1.3635822e-10 3.8826532e-09 -6.5693467e-09 2.2776188e-09 -200.17482 0 Loop time of 73.9277 on 1 procs for 2848 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.172575706 -200.174816078 -200.174816078 Force two-norm initial, final = 0.585616 3.2553e-11 Force max component initial, final = 0.533668 2.66428e-11 Final line search alpha, max atom move = 1 2.66428e-11 Iterations, force evaluations = 2848 5695 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.608 | 68.608 | 68.608 | 0.0 | 92.80 Neigh | 1.0252 | 1.0252 | 1.0252 | 0.0 | 1.39 Comm | 1.2968 | 1.2968 | 1.2968 | 0.0 | 1.75 Output | 0.0016301 | 0.0016301 | 0.0016301 | 0.0 | 0.00 Modify | 0.018543 | 0.018543 | 0.018543 | 0.0 | 0.03 Other | | 2.978 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74814 ave 74814 max 74814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74814 Ave neighs/atom = 644.948 Neighbor list builds = 142 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 885739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885739 -200.11515 -200.11515 20.666427 -49.162528 -5.9464708 117.10828 -200.11515 0 885800 -200.11686 -200.11686 1.2702411 0.44906163 -0.54794702 3.9096088 -200.11686 0 885900 -200.1169 -200.1169 0.12723884 0.30688796 -0.039693873 0.11452245 -200.1169 0 886000 -200.1169 -200.1169 0.074793311 0.1332134 0.055588854 0.035577684 -200.1169 0 886100 -200.1169 -200.1169 0.0050870623 0.00079151193 -0.0010194916 0.015489167 -200.1169 0 886200 -200.1169 -200.1169 -0.0011735071 0.0036595877 0.00047676666 -0.0076568757 -200.1169 0 886300 -200.1169 -200.1169 0.00024373041 0.00045377999 0.00032449702 -4.7085791e-05 -200.1169 0 886400 -200.1169 -200.1169 1.5573989e-05 -3.761145e-06 9.1624883e-06 4.1320622e-05 -200.1169 0 886445 -200.1169 -200.1169 -6.4591933e-08 -1.6382229e-07 5.6062934e-09 -3.5559801e-08 -200.1169 0 Loop time of 18.6059 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.115152718 -200.116897858 -200.116897858 Force two-norm initial, final = 0.523307 1.86161e-08 Force max component initial, final = 0.47498 3.52356e-09 Final line search alpha, max atom move = 0.5 1.76178e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.955 | 16.955 | 16.955 | 0.0 | 91.13 Neigh | 0.4279 | 0.4279 | 0.4279 | 0.0 | 2.30 Comm | 0.4306 | 0.4306 | 0.4306 | 0.0 | 2.31 Output | 0.020737 | 0.020737 | 0.020737 | 0.0 | 0.11 Modify | 0.0015941 | 0.0015941 | 0.0015941 | 0.0 | 0.01 Other | | 0.7701 | | | 4.14 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: 74762 ave 74762 max 74762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74762 Ave neighs/atom = 644.5 Neighbor list builds = 66 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 : 886445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886445 -200.06708 -200.06708 17.33058 -42.667691 -4.1068497 98.76628 -200.06708 0 886500 -200.06826 -200.06826 -1.5128622 -1.7617844 -2.7540422 -0.022760053 -200.06826 0 886600 -200.0683 -200.0683 0.6942886 0.9072204 -0.32347746 1.4991229 -200.0683 0 886700 -200.06831 -200.06831 0.14514334 -0.19774216 -0.18151774 0.81468991 -200.06831 0 886800 -200.06831 -200.06831 0.0224267 0.006879047 0.026931887 0.033469167 -200.06831 0 886900 -200.06831 -200.06831 -0.021276459 -0.00053165043 -0.034421987 -0.028875738 -200.06831 0 887000 -200.06831 -200.06831 0.00026472019 -3.4816144e-05 0.0030759498 -0.0022469731 -200.06831 0 887100 -200.06831 -200.06831 -6.3732783e-05 -0.0019061133 -0.0069449874 0.0086599024 -200.06831 0 887200 -200.06831 -200.06831 -0.0013511265 -0.0012933892 -0.0015567023 -0.0012032879 -200.06831 0 887300 -200.06831 -200.06831 -5.9368696e-07 -2.4826157e-06 -1.5582625e-06 2.2598174e-06 -200.06831 0 887400 -200.06831 -200.06831 9.8415121e-09 8.4998835e-09 7.63302e-09 1.3391633e-08 -200.06831 0 887500 -200.06831 -200.06831 1.5703139e-09 1.6624078e-10 -1.3189562e-10 4.6765965e-09 -200.06831 0 887600 -200.06831 -200.06831 6.5661371e-10 7.4777404e-10 9.3831451e-11 1.1282356e-09 -200.06831 0 887700 -200.06831 -200.06831 3.6320183e-10 8.0291385e-11 4.2158618e-10 5.8772791e-10 -200.06831 0 887777 -200.06831 -200.06831 -5.2299568e-11 1.3261589e-11 -3.1903335e-11 -1.3825696e-10 -200.06831 0 Loop time of 34.8913 on 1 procs for 1332 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.067084243 -200.068309801 -200.068309801 Force two-norm initial, final = 0.443097 9.1009e-13 Force max component initial, final = 0.400676 5.60815e-13 Final line search alpha, max atom move = 1 5.60815e-13 Iterations, force evaluations = 1332 2664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.237 | 32.237 | 32.237 | 0.0 | 92.39 Neigh | 0.75099 | 0.75099 | 0.75099 | 0.0 | 2.15 Comm | 0.43263 | 0.43263 | 0.43263 | 0.0 | 1.24 Output | 0.025243 | 0.025243 | 0.025243 | 0.0 | 0.07 Modify | 0.015171 | 0.015171 | 0.015171 | 0.0 | 0.04 Other | | 1.431 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74734 ave 74734 max 74734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74734 Ave neighs/atom = 644.259 Neighbor list builds = 104 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 887777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887777 -200.02952 -200.02952 13.621491 -34.012837 -2.6459105 77.523222 -200.02952 0 887800 -200.03018 -200.03018 8.7643246 9.8446725 6.8403674 9.607934 -200.03018 0 887900 -200.03025 -200.03025 -1.0178243 0.33642201 -0.47063454 -2.9192603 -200.03025 0 888000 -200.03026 -200.03026 0.75551109 1.2183471 0.15294414 0.89524205 -200.03026 0 888100 -200.03027 -200.03027 0.16423354 0.34098942 0.12144248 0.030268724 -200.03027 0 888200 -200.03027 -200.03027 -0.21253151 -0.2401512 -0.14864595 -0.24879737 -200.03027 0 888300 -200.03027 -200.03027 0.040331512 0.0036474609 0.014470967 0.10287611 -200.03027 0 888400 -200.03027 -200.03027 -0.081628092 -0.027750424 -0.049966925 -0.16716693 -200.03027 0 888500 -200.03027 -200.03027 0.032282023 0.072945742 -0.0090854513 0.032985778 -200.03027 0 888600 -200.03027 -200.03027 -0.0039053547 -0.0020265995 -0.0057115848 -0.0039778798 -200.03027 0 888700 -200.03027 -200.03027 -0.0035084571 0.00076125211 -0.0015658807 -0.0097207426 -200.03027 0 888800 -200.03027 -200.03027 7.060584e-05 0.00048393759 -3.20686e-05 -0.00024005147 -200.03027 0 888900 -200.03027 -200.03027 3.3292154e-06 3.2970977e-06 3.3407352e-06 3.3498131e-06 -200.03027 0 888926 -200.03027 -200.03027 -7.270434e-09 -7.0854631e-09 2.9790905e-08 -4.4516744e-08 -200.03027 0 Loop time of 30.5325 on 1 procs for 1149 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.029519097 -200.030270367 -200.030270367 Force two-norm initial, final = 0.348576 4.24371e-10 Force max component initial, final = 0.314557 1.80613e-10 Final line search alpha, max atom move = 0.5 9.03067e-11 Iterations, force evaluations = 1149 2298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.14 | 28.14 | 28.14 | 0.0 | 92.17 Neigh | 0.67517 | 0.67517 | 0.67517 | 0.0 | 2.21 Comm | 0.45478 | 0.45478 | 0.45478 | 0.0 | 1.49 Output | 0.012968 | 0.012968 | 0.012968 | 0.0 | 0.04 Modify | 0.035214 | 0.035214 | 0.035214 | 0.0 | 0.12 Other | | 1.214 | | | 3.98 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: 74698 ave 74698 max 74698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74698 Ave neighs/atom = 643.948 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 : 888926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888926 -200.00326 -200.00326 9.350158 -24.344617 -1.7587644 54.153855 -200.00326 0 889000 -200.00362 -200.00362 -0.12920417 -0.084253332 -0.21255701 -0.09080217 -200.00362 0 889100 -200.00363 -200.00363 -0.1264834 0.0027517868 -0.34724337 -0.034958608 -200.00363 0 889200 -200.00363 -200.00363 0.031716189 0.087464525 -0.050534682 0.058218724 -200.00363 0 889300 -200.00363 -200.00363 0.057631212 0.057588006 0.056506754 0.058798877 -200.00363 0 889400 -200.00363 -200.00363 -0.0014879496 -0.0051921561 0.0017879573 -0.0010596499 -200.00363 0 889500 -200.00363 -200.00363 -0.0025550187 -0.00073387168 -0.0050572031 -0.0018739814 -200.00363 0 889573 -200.00363 -200.00363 -0.0031451772 -0.0043381081 -0.0033963317 -0.0017010917 -200.00363 0 Loop time of 17.2387 on 1 procs for 647 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.003260318 -200.003629435 -200.003629435 Force two-norm initial, final = 0.244489 2.47813e-05 Force max component initial, final = 0.219765 1.76084e-05 Final line search alpha, max atom move = 1 1.76084e-05 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.029 | 16.029 | 16.029 | 0.0 | 92.98 Neigh | 0.29418 | 0.29418 | 0.29418 | 0.0 | 1.71 Comm | 0.32379 | 0.32379 | 0.32379 | 0.0 | 1.88 Output | 0.00033188 | 0.00033188 | 0.00033188 | 0.0 | 0.00 Modify | 0.0014505 | 0.0014505 | 0.0014505 | 0.0 | 0.01 Other | | 0.5904 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74682 ave 74682 max 74682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74682 Ave neighs/atom = 643.81 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 : 889573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889573 -199.98881 -199.98881 5.3309101 -13.262109 -0.6397182 29.894558 -199.98881 0 889600 -199.98892 -199.98892 -1.063707 -1.3808614 -0.17519291 -1.6350668 -199.98892 0 889700 -199.98893 -199.98893 0.025471775 0.13675315 -0.097475029 0.037137201 -199.98893 0 889800 -199.98893 -199.98893 -0.03379458 -0.034124172 -0.057390856 -0.0098687114 -199.98893 0 889900 -199.98893 -199.98893 0.051363963 0.017193169 -0.05628002 0.19317874 -199.98893 0 890000 -199.98893 -199.98893 0.017491879 -0.02636777 0.031019973 0.047823433 -199.98893 0 890100 -199.98893 -199.98893 0.00055763699 0.041206152 0.013206976 -0.052740217 -199.98893 0 890200 -199.98893 -199.98893 0.015773127 0.0077035567 0.018470139 0.021145687 -199.98893 0 890300 -199.98893 -199.98893 -0.031646405 -0.075051872 -0.017811945 -0.0020753991 -199.98893 0 890400 -199.98893 -199.98893 0.0029511167 0.00063047824 -2.5221827e-05 0.0082480937 -199.98893 0 890500 -199.98893 -199.98893 0.0014288174 0.0030845489 0.0022992704 -0.001097367 -199.98893 0 890600 -199.98893 -199.98893 0.0063765576 0.0097335771 0.0082678059 0.0011282899 -199.98893 0 890700 -199.98893 -199.98893 0.00059431547 0.0068087981 0.00072269393 -0.0057485457 -199.98893 0 890800 -199.98893 -199.98893 0.008818273 0.0095243115 0.0030360469 0.013894461 -199.98893 0 890900 -199.98893 -199.98893 0.00038654725 0.00016930318 0.00038638725 0.00060395132 -199.98893 0 891000 -199.98893 -199.98893 1.8363295e-05 2.2840197e-05 1.2804451e-05 1.9445236e-05 -199.98893 0 891100 -199.98893 -199.98893 7.2979864e-06 -2.191643e-06 4.8974513e-06 1.9188151e-05 -199.98893 0 891200 -199.98893 -199.98893 1.8494331e-06 2.8047758e-06 -2.3641854e-06 5.1077088e-06 -199.98893 0 891300 -199.98893 -199.98893 7.7138595e-07 1.6456725e-07 8.3881117e-07 1.3107794e-06 -199.98893 0 891373 -199.98893 -199.98893 5.5826315e-08 3.4355284e-08 8.0396493e-08 5.2727169e-08 -199.98893 0 Loop time of 40.9195 on 1 procs for 1800 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -199.988811745 -199.988928415 -199.988928415 Force two-norm initial, final = 0.13471 2.87105e-09 Force max component initial, final = 0.12133 6.67391e-10 Final line search alpha, max atom move = 0.5 3.33696e-10 Iterations, force evaluations = 1800 3598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.241 | 38.241 | 38.241 | 0.0 | 93.46 Neigh | 0.19289 | 0.19289 | 0.19289 | 0.0 | 0.47 Comm | 0.55457 | 0.55457 | 0.55457 | 0.0 | 1.36 Output | 0.001019 | 0.001019 | 0.001019 | 0.0 | 0.00 Modify | 0.0040329 | 0.0040329 | 0.0040329 | 0.0 | 0.01 Other | | 1.926 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74662 ave 74662 max 74662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74662 Ave neighs/atom = 643.638 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 : 891373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891373 -199.98644 -199.98644 0.76292092 -2.5497197 0.03756196 4.8009205 -199.98644 0 891400 -199.98645 -199.98645 0.30601491 0.25389787 0.51795085 0.14619601 -199.98645 0 891500 -199.98645 -199.98645 -0.28869668 -0.14459782 -0.29201896 -0.42947325 -199.98645 0 891600 -199.98645 -199.98645 0.088809772 -0.078924297 0.15207401 0.1932796 -199.98645 0 891700 -199.98645 -199.98645 0.092241761 -0.014744504 0.083632233 0.20783755 -199.98645 0 891800 -199.98645 -199.98645 0.00061884225 -0.026372044 0.0141333 0.014095271 -199.98645 0 891900 -199.98645 -199.98645 -0.0092121791 -0.0097647964 -0.010530554 -0.0073411867 -199.98645 0 892000 -199.98645 -199.98645 -0.019277201 -0.023509967 -0.022143972 -0.012177663 -199.98645 0 892100 -199.98645 -199.98645 -0.0014696142 -0.0039460739 -0.0022184664 0.0017556976 -199.98645 0 892200 -199.98645 -199.98645 0.0004078099 4.0991234e-05 0.00051849083 0.00066394763 -199.98645 0 892300 -199.98645 -199.98645 8.1530366e-06 -6.0710703e-06 4.5550744e-05 -1.5020564e-05 -199.98645 0 892400 -199.98645 -199.98645 -9.1738454e-05 -0.00013644961 -6.5211563e-05 -7.3554194e-05 -199.98645 0 892500 -199.98645 -199.98645 -9.2536134e-08 -1.1998393e-07 -1.314669e-06 1.1570445e-06 -199.98645 0 892512 -199.98645 -199.98645 2.8490824e-09 1.0204028e-08 -2.0052041e-08 1.8395261e-08 -199.98645 0 Loop time of 22.8087 on 1 procs for 1139 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -199.986438082 -199.986447176 -199.986447176 Force two-norm initial, final = 0.0229789 5.3149e-10 Force max component initial, final = 0.019486 1.32989e-10 Final line search alpha, max atom move = 0.5 6.64945e-11 Iterations, force evaluations = 1139 2278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.373 | 21.373 | 21.373 | 0.0 | 93.71 Neigh | 0.039921 | 0.039921 | 0.039921 | 0.0 | 0.18 Comm | 0.36266 | 0.36266 | 0.36266 | 0.0 | 1.59 Output | 0.012986 | 0.012986 | 0.012986 | 0.0 | 0.06 Modify | 0.0026062 | 0.0026062 | 0.0026062 | 0.0 | 0.01 Other | | 1.017 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74650 ave 74650 max 74650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74650 Ave neighs/atom = 643.534 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 : 892512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892512 -199.99618 -199.99618 -3.3346008 8.8712429 0.45682882 -19.331874 -199.99618 0 892600 -199.99623 -199.99623 0.25361608 0.17171298 0.53150451 0.057630754 -199.99623 0 892700 -199.99623 -199.99623 -0.19971457 -0.02229324 -0.38387625 -0.19297422 -199.99623 0 892800 -199.99623 -199.99623 0.017167311 0.059513883 -0.010922884 0.0029109338 -199.99623 0 892900 -199.99623 -199.99623 0.02193808 -0.011803046 0.042453393 0.035163894 -199.99623 0 893000 -199.99623 -199.99623 -0.01442927 -0.0035887561 0.0054831938 -0.045182247 -199.99623 0 893100 -199.99623 -199.99623 0.024798118 0.038224951 0.02385707 0.012312334 -199.99623 0 893200 -199.99623 -199.99623 0.0025974934 0.0030926138 0.0022827257 0.0024171408 -199.99623 0 893300 -199.99623 -199.99623 0.0059188166 0.0043022481 0.0024749777 0.010979224 -199.99623 0 893400 -199.99623 -199.99623 -0.00014584973 0.00014187637 5.5640059e-05 -0.00063506562 -199.99623 0 893481 -199.99623 -199.99623 0.00075010434 0.0011304197 0.0008809616 0.00023893171 -199.99623 0 Loop time of 19.4793 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 = -199.996175736 -199.996229749 -199.996229749 Force two-norm initial, final = 0.087733 7.02558e-06 Force max component initial, final = 0.0784648 4.58784e-06 Final line search alpha, max atom move = 1 4.58784e-06 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.174 | 18.174 | 18.174 | 0.0 | 93.30 Neigh | 0.13666 | 0.13666 | 0.13666 | 0.0 | 0.70 Comm | 0.36709 | 0.36709 | 0.36709 | 0.0 | 1.88 Output | 0.025063 | 0.025063 | 0.025063 | 0.0 | 0.13 Modify | 0.0022321 | 0.0022321 | 0.0022321 | 0.0 | 0.01 Other | | 0.7744 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74630 ave 74630 max 74630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74630 Ave neighs/atom = 643.362 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 : 893481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893481 -200.01786 -200.01786 -7.7041503 19.555989 1.223775 -43.892215 -200.01786 0 893500 -200.01804 -200.01804 -1.6751409 -5.2641431 4.0840909 -3.8453705 -200.01804 0 893600 -200.01809 -200.01809 0.12976945 -1.3357994 0.46829132 1.2568164 -200.01809 0 893700 -200.0181 -200.0181 -0.5199273 -0.26260579 -1.2783826 -0.018793477 -200.0181 0 893800 -200.0181 -200.0181 0.093041481 -0.57128785 0.23552638 0.61488591 -200.0181 0 893900 -200.0181 -200.0181 0.094704427 -0.20139155 0.053793084 0.43171174 -200.0181 0 894000 -200.0181 -200.0181 -0.11811746 -0.16596462 -0.026151539 -0.16223623 -200.0181 0 894100 -200.0181 -200.0181 -0.021965574 -0.023329731 -0.05029887 0.0077318787 -200.0181 0 894200 -200.0181 -200.0181 -0.0075332845 -0.010346267 -0.0081621379 -0.0040914481 -200.0181 0 894300 -200.0181 -200.0181 -0.002260183 0.00496574 0.0031665667 -0.014912856 -200.0181 0 894400 -200.0181 -200.0181 0.00046331726 0.00013552541 0.00023186551 0.0010225609 -200.0181 0 894500 -200.0181 -200.0181 -0.00093501918 4.8233034e-05 -0.00091602388 -0.0019372667 -200.0181 0 894518 -200.0181 -200.0181 0.0011855325 0.0038295424 0.0010744867 -0.0013474316 -200.0181 0 Loop time of 21.1369 on 1 procs for 1037 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.017855306 -200.018102694 -200.018102694 Force two-norm initial, final = 0.197837 1.71069e-05 Force max component initial, final = 0.178146 1.55404e-05 Final line search alpha, max atom move = 1 1.55404e-05 Iterations, force evaluations = 1037 2074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.552 | 19.552 | 19.552 | 0.0 | 92.50 Neigh | 0.38139 | 0.38139 | 0.38139 | 0.0 | 1.80 Comm | 0.39514 | 0.39514 | 0.39514 | 0.0 | 1.87 Output | 0.00066018 | 0.00066018 | 0.00066018 | 0.0 | 0.00 Modify | 0.0024121 | 0.0024121 | 0.0024121 | 0.0 | 0.01 Other | | 0.8054 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74650 ave 74650 max 74650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74650 Ave neighs/atom = 643.534 Neighbor list builds = 62 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 894518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894518 -200.05106 -200.05106 -11.668605 29.10905 2.2746103 -66.389475 -200.05106 0 894600 -200.05162 -200.05162 0.075686166 -0.037974833 0.045448946 0.21958438 -200.05162 0 894700 -200.05163 -200.05163 -0.12365326 -0.18484781 -0.0091241301 -0.17698783 -200.05163 0 894800 -200.05163 -200.05163 -0.045436484 -0.052487982 -0.045019645 -0.038801825 -200.05163 0 894900 -200.05163 -200.05163 0.021536671 0.020693524 0.00041745932 0.043499031 -200.05163 0 895000 -200.05163 -200.05163 0.043669962 0.064686321 0.025960129 0.040363436 -200.05163 0 895100 -200.05163 -200.05163 -0.010628492 -0.030985575 -0.0053004003 0.0044004984 -200.05163 0 895200 -200.05163 -200.05163 0.011618926 -0.0016114107 0.012841314 0.023626873 -200.05163 0 895300 -200.05163 -200.05163 0.0029402956 0.0086335317 0.0059388827 -0.0057515277 -200.05163 0 895400 -200.05163 -200.05163 0.0025227789 0.001912814 0.0010155875 0.0046399351 -200.05163 0 895492 -200.05163 -200.05163 0.0040093792 0.00038190606 0.0010191699 0.010627062 -200.05163 0 Loop time of 19.6133 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 = -200.051061212 -200.051632164 -200.051632164 Force two-norm initial, final = 0.298493 4.37272e-05 Force max component initial, final = 0.269432 4.31319e-05 Final line search alpha, max atom move = 1 4.31319e-05 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.124 | 18.124 | 18.124 | 0.0 | 92.41 Neigh | 0.26495 | 0.26495 | 0.26495 | 0.0 | 1.35 Comm | 0.26363 | 0.26363 | 0.26363 | 0.0 | 1.34 Output | 0.00053144 | 0.00053144 | 0.00053144 | 0.0 | 0.00 Modify | 0.010369 | 0.010369 | 0.010369 | 0.0 | 0.05 Other | | 0.9498 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74686 ave 74686 max 74686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74686 Ave neighs/atom = 643.845 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 : 895492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895492 -200.09512 -200.09512 -15.283895 37.503606 3.4526205 -86.807912 -200.09512 0 895500 -200.09579 -200.09579 4.4957408 15.789417 13.089765 -15.39196 -200.09579 0 895600 -200.09608 -200.09608 2.8231448 -1.1989905 -1.6269932 11.295418 -200.09608 0 895700 -200.09611 -200.09611 1.2063454 0.73862226 2.3301747 0.55023935 -200.09611 0 895800 -200.09611 -200.09611 -0.26237138 -0.23515454 -0.70661174 0.15465213 -200.09611 0 895900 -200.09611 -200.09611 0.060699934 0.027961619 0.062479481 0.091658703 -200.09611 0 896000 -200.09611 -200.09611 0.0073581189 0.071603205 -0.026469745 -0.023059104 -200.09611 0 896100 -200.09611 -200.09611 0.0060074274 -0.011227077 0.049507474 -0.020258114 -200.09611 0 896200 -200.09611 -200.09611 0.00030596101 -0.0031173875 0.010276682 -0.0062414113 -200.09611 0 896300 -200.09611 -200.09611 -0.004399775 -0.0095679549 0.029402317 -0.033033688 -200.09611 0 896400 -200.09611 -200.09611 -0.0054840288 0.00039117108 -0.0017266399 -0.015116618 -200.09611 0 896500 -200.09611 -200.09611 0.00097588946 0.00047658164 -0.016740862 0.019191949 -200.09611 0 896600 -200.09611 -200.09611 0.0025466649 0.0017528143 0.0023094441 0.0035777362 -200.09611 0 896700 -200.09611 -200.09611 -0.00014548055 0.0025296355 -0.0014402683 -0.0015258089 -200.09611 0 896800 -200.09611 -200.09611 -0.00043624848 -0.00079599865 0.00070387567 -0.0012166225 -200.09611 0 896900 -200.09611 -200.09611 -0.0013165869 -0.00029617726 -0.00027367885 -0.0033799045 -200.09611 0 897000 -200.09611 -200.09611 1.1859377e-08 2.5826158e-06 -1.0679171e-06 -1.4791206e-06 -200.09611 0 897077 -200.09611 -200.09611 1.3079456e-09 1.9559011e-09 1.0801512e-09 8.8778451e-10 -200.09611 0 Loop time of 32.2733 on 1 procs for 1585 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.095116312 -200.096109684 -200.096109684 Force two-norm initial, final = 0.389472 2.53022e-11 Force max component initial, final = 0.352252 7.93401e-12 Final line search alpha, max atom move = 1 7.93401e-12 Iterations, force evaluations = 1585 3170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.694 | 29.694 | 29.694 | 0.0 | 92.01 Neigh | 0.86832 | 0.86832 | 0.86832 | 0.0 | 2.69 Comm | 0.54034 | 0.54034 | 0.54034 | 0.0 | 1.67 Output | 0.0009377 | 0.0009377 | 0.0009377 | 0.0 | 0.00 Modify | 0.0035014 | 0.0035014 | 0.0035014 | 0.0 | 0.01 Other | | 1.166 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74746 ave 74746 max 74746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74746 Ave neighs/atom = 644.362 Neighbor list builds = 138 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 897077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897077 -200.14899 -200.14899 -18.36846 44.568267 5.1325657 -104.80621 -200.14899 0 897100 -200.15023 -200.15023 -1.0498524 0.78644246 1.6738614 -5.6098611 -200.15023 0 897200 -200.15045 -200.15045 1.0994042 1.7358086 2.0680107 -0.50560678 -200.15045 0 897300 -200.15046 -200.15046 -0.024880125 0.14995962 -0.0049665819 -0.21963341 -200.15046 0 897400 -200.15046 -200.15046 -0.098192369 -0.038744105 -0.25951003 0.0036770226 -200.15046 0 897500 -200.15046 -200.15046 0.0018967615 -0.048761171 0.011992623 0.042458832 -200.15046 0 897600 -200.15046 -200.15046 -0.023724053 -0.021435454 -0.016694624 -0.033042082 -200.15046 0 897700 -200.15046 -200.15046 0.0024340791 0.0015471665 0.0012305962 0.0045244746 -200.15046 0 897800 -200.15046 -200.15046 -0.0023079625 -0.0037120021 -0.003229022 1.713647e-05 -200.15046 0 897900 -200.15046 -200.15046 4.7173877e-06 1.0336951e-05 9.0838114e-07 2.9068307e-06 -200.15046 0 898000 -200.15046 -200.15046 -1.5120399e-08 9.6694312e-08 1.4059132e-07 -2.8264683e-07 -200.15046 0 898100 -200.15046 -200.15046 1.1838898e-10 -1.0762234e-09 7.358374e-10 6.9555293e-10 -200.15046 0 898124 -200.15046 -200.15046 -1.2423933e-09 -9.7913093e-10 -1.6197728e-09 -1.1282762e-09 -200.15046 0 Loop time of 21.5 on 1 procs for 1047 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.148988451 -200.150464003 -200.150464003 Force two-norm initial, final = 0.469224 9.28834e-12 Force max component initial, final = 0.425212 6.5707e-12 Final line search alpha, max atom move = 1 6.5707e-12 Iterations, force evaluations = 1047 2093 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.645 | 19.645 | 19.645 | 0.0 | 91.37 Neigh | 0.72693 | 0.72693 | 0.72693 | 0.0 | 3.38 Comm | 0.36304 | 0.36304 | 0.36304 | 0.0 | 1.69 Output | 0.008822 | 0.008822 | 0.008822 | 0.0 | 0.04 Modify | 0.02689 | 0.02689 | 0.02689 | 0.0 | 0.13 Other | | 0.7292 | | | 3.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74790 ave 74790 max 74790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74790 Ave neighs/atom = 644.741 Neighbor list builds = 120 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 : 898124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898124 -200.21124 -200.21124 -20.903477 49.243969 7.302945 -119.25735 -200.21124 0 898200 -200.21314 -200.21314 -1.3010827 0.83484936 -2.3882244 -2.3498731 -200.21314 0 898300 -200.21317 -200.21317 -0.060205746 0.48082461 0.3943029 -1.0557448 -200.21317 0 898400 -200.21319 -200.21319 0.42523965 1.2605453 0.67879457 -0.6636209 -200.21319 0 898500 -200.2132 -200.2132 0.072823896 0.091889556 0.14365982 -0.017077684 -200.2132 0 898600 -200.2132 -200.2132 0.050071669 0.061587482 0.049851198 0.038776327 -200.2132 0 898700 -200.2132 -200.2132 -0.023631105 -0.022539765 -0.024147404 -0.024206146 -200.2132 0 898800 -200.2132 -200.2132 -0.008159842 -0.0063328879 -0.002601682 -0.015544956 -200.2132 0 898889 -200.2132 -200.2132 -0.00021703959 0.0017763959 0.0015604673 -0.003987982 -200.2132 0 Loop time of 15.6528 on 1 procs for 765 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.211241196 -200.213197947 -200.213197947 Force two-norm initial, final = 0.531935 1.94332e-05 Force max component initial, final = 0.483741 1.61791e-05 Final line search alpha, max atom move = 1 1.61791e-05 Iterations, force evaluations = 765 1529 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.267 | 14.267 | 14.267 | 0.0 | 91.15 Neigh | 0.4972 | 0.4972 | 0.4972 | 0.0 | 3.18 Comm | 0.26777 | 0.26777 | 0.26777 | 0.0 | 1.71 Output | 0.00040269 | 0.00040269 | 0.00040269 | 0.0 | 0.00 Modify | 0.013886 | 0.013886 | 0.013886 | 0.0 | 0.09 Other | | 0.6064 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74866 ave 74866 max 74866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74866 Ave neighs/atom = 645.397 Neighbor list builds = 86 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 898889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898889 -200.27993 -200.27993 -23.016667 50.954539 9.7231855 -129.72773 -200.27993 0 898900 -200.28178 -200.28178 -4.6575112 -24.150508 14.550369 -4.3723941 -200.28178 0 899000 -200.28224 -200.28224 -0.41411021 -1.9033023 3.4197233 -2.7587517 -200.28224 0 899100 -200.2823 -200.2823 0.70858156 0.26910021 -0.21521753 2.071862 -200.2823 0 899200 -200.2823 -200.2823 -0.74361012 -1.2655591 -1.4097039 0.44443265 -200.2823 0 899300 -200.28231 -200.28231 -0.0039428616 0.33960059 0.44029313 -0.7917223 -200.28231 0 899400 -200.28231 -200.28231 -0.039390699 -0.27336803 -0.23809901 0.39329495 -200.28231 0 899500 -200.28231 -200.28231 -0.073771173 -0.13664122 -0.14232728 0.05765499 -200.28231 0 899600 -200.28231 -200.28231 0.013083869 -0.073985281 0.027558363 0.085678527 -200.28231 0 899700 -200.28231 -200.28231 0.017507852 0.040178092 0.014561859 -0.0022163947 -200.28231 0 899800 -200.28231 -200.28231 0.00019754207 -0.00042337115 0.00026218329 0.00075381406 -200.28231 0 899900 -200.28231 -200.28231 -0.00064713903 -0.00084802135 -0.00028072469 -0.00081267104 -200.28231 0 900000 -200.28231 -200.28231 0.00011739815 0.00011358219 0.0001213039 0.00011730836 -200.28231 0 900100 -200.28231 -200.28231 8.8762473e-07 9.451073e-07 9.2281573e-07 7.9495116e-07 -200.28231 0 900200 -200.28231 -200.28231 -2.6854726e-06 -3.3041846e-06 -3.2668909e-06 -1.4853422e-06 -200.28231 0 900300 -200.28231 -200.28231 -8.1085515e-10 -9.4892169e-08 3.594109e-07 -2.669513e-07 -200.28231 0 900400 -200.28231 -200.28231 -4.6602743e-08 -4.3801907e-08 -5.3997692e-08 -4.2008631e-08 -200.28231 0 900500 -200.28231 -200.28231 -2.0598472e-08 -2.4491373e-08 -4.0294497e-08 2.9904517e-09 -200.28231 0 900600 -200.28231 -200.28231 -6.7740639e-09 -1.4376398e-08 -1.3035857e-08 7.0900632e-09 -200.28231 0 900605 -200.28231 -200.28231 -9.3379282e-10 -7.4781716e-11 1.5064264e-10 -2.8772394e-09 -200.28231 0 Loop time of 35.5019 on 1 procs for 1716 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.279934124 -200.28230873 -200.28230873 Force two-norm initial, final = 0.575153 1.97378e-11 Force max component initial, final = 0.52609 1.16705e-11 Final line search alpha, max atom move = 1 1.16705e-11 Iterations, force evaluations = 1716 3431 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.216 | 32.216 | 32.216 | 0.0 | 90.75 Neigh | 1.3935 | 1.3935 | 1.3935 | 0.0 | 3.93 Comm | 0.55271 | 0.55271 | 0.55271 | 0.0 | 1.56 Output | 0.0010536 | 0.0010536 | 0.0010536 | 0.0 | 0.00 Modify | 0.0038049 | 0.0038049 | 0.0038049 | 0.0 | 0.01 Other | | 1.334 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9374 ave 9374 max 9374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74934 ave 74934 max 74934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74934 Ave neighs/atom = 645.983 Neighbor list builds = 250 Dangerous builds = 167 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 900605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900605 -200.35257 -200.35257 -23.872616 49.673311 13.014161 -134.30532 -200.35257 0 900700 -200.35517 -200.35517 -0.46815308 0.39509405 -1.8852387 0.085685446 -200.35517 0 900800 -200.35519 -200.35519 1.6593877 1.4434492 0.90145008 2.6332638 -200.35519 0 900900 -200.35519 -200.35519 -0.72064073 -0.85636787 -0.63272241 -0.67283192 -200.35519 0 901000 -200.3552 -200.3552 -0.018358868 -0.15016037 0.054569744 0.040514024 -200.3552 0 901100 -200.35521 -200.35521 -0.019371107 -0.091162494 -0.020875292 0.053924464 -200.35521 0 901200 -200.35521 -200.35521 -0.018083846 -0.12863497 0.070639873 0.0037435533 -200.35521 0 901300 -200.35521 -200.35521 -0.022475798 0.0042646524 -0.057716364 -0.013975681 -200.35521 0 901400 -200.35521 -200.35521 -0.00084459553 -0.0018028288 -0.0043818914 0.0036509336 -200.35521 0 901500 -200.35521 -200.35521 4.8836844e-06 3.4031032e-06 4.2225983e-05 -3.0978033e-05 -200.35521 0 901600 -200.35521 -200.35521 -6.7537161e-08 -3.3519033e-07 -1.2000244e-07 2.5258129e-07 -200.35521 0 901700 -200.35521 -200.35521 3.3299625e-08 3.1493752e-08 2.0147593e-08 4.8257529e-08 -200.35521 0 901724 -200.35521 -200.35521 3.2395229e-08 3.3452723e-08 -2.7318099e-08 9.1051062e-08 -200.35521 0 Loop time of 23.4363 on 1 procs for 1119 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.352572624 -200.355205263 -200.355205263 Force two-norm initial, final = 0.592089 4.10081e-10 Force max component initial, final = 0.544515 3.69234e-10 Final line search alpha, max atom move = 1 3.69234e-10 Iterations, force evaluations = 1119 2238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.57 | 21.57 | 21.57 | 0.0 | 92.04 Neigh | 0.50814 | 0.50814 | 0.50814 | 0.0 | 2.17 Comm | 0.39588 | 0.39588 | 0.39588 | 0.0 | 1.69 Output | 0.00066853 | 0.00066853 | 0.00066853 | 0.0 | 0.00 Modify | 0.0025084 | 0.0025084 | 0.0025084 | 0.0 | 0.01 Other | | 0.9593 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74854 ave 74854 max 74854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74854 Ave neighs/atom = 645.293 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 : 901724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901724 -200.42601 -200.42601 -24.082541 44.560808 16.938087 -133.74652 -200.42601 0 901800 -200.4286 -200.4286 15.360741 8.6063592 23.688447 13.787416 -200.4286 0 901900 -200.42868 -200.42868 -1.3879427 -0.26125051 -2.633169 -1.2694085 -200.42868 0 902000 -200.42869 -200.42869 0.50259519 0.017201413 0.92792218 0.56266198 -200.42869 0 902100 -200.42869 -200.42869 0.082461092 1.1533881 0.16953985 -1.0755447 -200.42869 0 902200 -200.42869 -200.42869 0.021046821 0.019180442 0.022999241 0.02096078 -200.42869 0 902300 -200.42869 -200.42869 -0.0014503382 0.0079829998 -0.0087034696 -0.0036305447 -200.42869 0 902400 -200.42869 -200.42869 -0.00076685022 -0.00085237434 -0.00037427337 -0.001073903 -200.42869 0 902500 -200.42869 -200.42869 9.7294933e-07 1.5817548e-05 1.7520633e-05 -3.0419333e-05 -200.42869 0 902600 -200.42869 -200.42869 1.4109456e-06 1.9253818e-06 -1.5128944e-06 3.8203494e-06 -200.42869 0 902700 -200.42869 -200.42869 6.1676387e-07 -6.3392327e-06 7.1243885e-06 1.0651357e-06 -200.42869 0 902800 -200.42869 -200.42869 3.0708545e-06 5.5102082e-06 9.2985629e-06 -5.5962075e-06 -200.42869 0 902886 -200.42869 -200.42869 2.7538353e-08 1.4731073e-08 2.9736778e-08 3.8147208e-08 -200.42869 0 Loop time of 24.6029 on 1 procs for 1162 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.42601497 -200.428692212 -200.428692212 Force two-norm initial, final = 0.584816 2.05215e-10 Force max component initial, final = 0.54211 1.54659e-10 Final line search alpha, max atom move = 1 1.54659e-10 Iterations, force evaluations = 1162 2323 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.107 | 22.107 | 22.107 | 0.0 | 89.86 Neigh | 1.0939 | 1.0939 | 1.0939 | 0.0 | 4.45 Comm | 0.42419 | 0.42419 | 0.42419 | 0.0 | 1.72 Output | 0.01688 | 0.01688 | 0.01688 | 0.0 | 0.07 Modify | 0.0025842 | 0.0025842 | 0.0025842 | 0.0 | 0.01 Other | | 0.9579 | | | 3.89 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: 74862 ave 74862 max 74862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74862 Ave neighs/atom = 645.362 Neighbor list builds = 186 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 902886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902886 -200.49658 -200.49658 -22.978608 36.037816 21.597974 -126.57161 -200.49658 0 902900 -200.49833 -200.49833 7.1746394 17.233657 -4.2101887 8.5004499 -200.49833 0 903000 -200.49893 -200.49893 2.7969682 4.6461668 3.8373643 -0.092626385 -200.49893 0 903100 -200.49903 -200.49903 -3.8767129 -4.3623549 -5.2482172 -2.0195667 -200.49903 0 903200 -200.49904 -200.49904 -0.94366149 -0.50092224 -1.9605656 -0.36949664 -200.49904 0 903300 -200.49904 -200.49904 -0.31193526 -0.19444994 -0.068466963 -0.67288888 -200.49904 0 903400 -200.49905 -200.49905 -0.15252709 -0.20541379 -0.22420472 -0.027962761 -200.49905 0 903500 -200.49905 -200.49905 -0.085067843 -0.22641476 -0.057836877 0.029048107 -200.49905 0 903600 -200.49905 -200.49905 -0.1680922 -0.56751382 0.19286341 -0.12962619 -200.49905 0 903700 -200.49905 -200.49905 0.0034452224 0.002872295 0.0033643458 0.0040990263 -200.49905 0 903800 -200.49905 -200.49905 7.5534325e-05 0.00013564838 0.0001205709 -2.9616309e-05 -200.49905 0 903900 -200.49905 -200.49905 -4.5849622e-05 0.00012658543 -0.00015891983 -0.00010521447 -200.49905 0 903941 -200.49905 -200.49905 -4.0795272e-07 1.0979291e-05 -1.3125576e-05 9.2242705e-07 -200.49905 0 Loop time of 17.5201 on 1 procs for 1055 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.496583859 -200.499047224 -200.499047224 Force two-norm initial, final = 0.549429 7.10392e-08 Force max component initial, final = 0.5129 5.31749e-08 Final line search alpha, max atom move = 1 5.31749e-08 Iterations, force evaluations = 1055 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.609 | 15.609 | 15.609 | 0.0 | 89.09 Neigh | 0.91147 | 0.91147 | 0.91147 | 0.0 | 5.20 Comm | 0.29867 | 0.29867 | 0.29867 | 0.0 | 1.70 Output | 0.00062203 | 0.00062203 | 0.00062203 | 0.0 | 0.00 Modify | 0.014412 | 0.014412 | 0.014412 | 0.0 | 0.08 Other | | 0.6857 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74862 ave 74862 max 74862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74862 Ave neighs/atom = 645.362 Neighbor list builds = 226 Dangerous builds = 159 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 903941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903941 -200.56028 -200.56028 -20.33297 23.853601 27.140414 -111.99292 -200.56028 0 904000 -200.56212 -200.56212 -1.8839504 -1.6186725 3.7564481 -7.7896267 -200.56212 0 904100 -200.56227 -200.56227 -1.1294872 -3.0066373 -1.4200588 1.0382346 -200.56227 0 904200 -200.56228 -200.56228 0.38156631 0.5275277 0.26523077 0.35194045 -200.56228 0 904300 -200.56228 -200.56228 -0.011031155 -0.012035174 0.0074864265 -0.028544717 -200.56228 0 904400 -200.56228 -200.56228 0.016887786 0.050658918 0.0032278498 -0.0032234088 -200.56228 0 904500 -200.56228 -200.56228 -0.00016452524 0.00060788179 0.00010962618 -0.0012110837 -200.56228 0 904600 -200.56228 -200.56228 -6.4748229e-07 2.2318862e-06 -2.8398128e-08 -4.145935e-06 -200.56228 0 904667 -200.56228 -200.56228 -2.8607668e-07 -3.0871891e-07 -2.8802413e-07 -2.61487e-07 -200.56228 0 Loop time of 12.1705 on 1 procs for 726 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.560284164 -200.562276777 -200.562276777 Force two-norm initial, final = 0.484968 8.32091e-09 Force max component initial, final = 0.453719 1.74422e-09 Final line search alpha, max atom move = 0.5 8.72112e-10 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.758 | 10.758 | 10.758 | 0.0 | 88.40 Neigh | 0.73745 | 0.73745 | 0.73745 | 0.0 | 6.06 Comm | 0.16795 | 0.16795 | 0.16795 | 0.0 | 1.38 Output | 0.00041056 | 0.00041056 | 0.00041056 | 0.0 | 0.00 Modify | 0.001559 | 0.001559 | 0.001559 | 0.0 | 0.01 Other | | 0.5048 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74886 ave 74886 max 74886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74886 Ave neighs/atom = 645.569 Neighbor list builds = 175 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 904667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904667 -200.61317 -200.61317 -16.78097 8.7016818 32.970218 -92.01481 -200.61317 0 904700 -200.61431 -200.61431 1.3985234 0.10965916 4.8211888 -0.73527788 -200.61431 0 904800 -200.6145 -200.6145 1.4099157 5.253737 1.3067481 -2.3307381 -200.6145 0 904900 -200.61454 -200.61454 0.98054048 0.161635 0.48336877 2.2966177 -200.61454 0 905000 -200.61455 -200.61455 -0.054662976 -0.14459902 0.41147274 -0.43086264 -200.61455 0 905100 -200.61455 -200.61455 -0.32597586 -0.2662227 -0.34916264 -0.36254223 -200.61455 0 905200 -200.61455 -200.61455 0.002310378 0.016209549 -0.021439494 0.012161079 -200.61455 0 905300 -200.61455 -200.61455 -0.00017547295 -0.0065039071 0.0024023744 0.0035751139 -200.61455 0 905373 -200.61455 -200.61455 0.000351994 0.00035768685 0.00034414132 0.00035415383 -200.61455 0 Loop time of 12.5917 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 = -200.613174847 -200.614550576 -200.614550576 Force two-norm initial, final = 0.40423 2.51022e-06 Force max component initial, final = 0.372708 1.44847e-06 Final line search alpha, max atom move = 1 1.44847e-06 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.404 | 10.404 | 10.404 | 0.0 | 82.63 Neigh | 1.4089 | 1.4089 | 1.4089 | 0.0 | 11.19 Comm | 0.29601 | 0.29601 | 0.29601 | 0.0 | 2.35 Output | 0.00043511 | 0.00043511 | 0.00043511 | 0.0 | 0.00 Modify | 0.001507 | 0.001507 | 0.001507 | 0.0 | 0.01 Other | | 0.4808 | | | 3.82 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: 74906 ave 74906 max 74906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74906 Ave neighs/atom = 645.741 Neighbor list builds = 326 Dangerous builds = 240 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 905373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905373 -200.65205 -200.65205 -12.070722 -8.3219738 38.393004 -66.283197 -200.65205 0 905400 -200.6527 -200.6527 -2.9443827 -4.9045317 -21.868614 17.939998 -200.6527 0 905500 -200.65279 -200.65279 0.16337635 0.0035674294 0.2042427 0.28231892 -200.65279 0 905600 -200.6528 -200.6528 -0.36378998 -0.84775037 -0.18454595 -0.059073622 -200.6528 0 905700 -200.6528 -200.6528 -0.04836309 -0.2305584 0.010009706 0.075459427 -200.6528 0 905800 -200.6528 -200.6528 -0.020610964 -0.020891449 -0.057883495 0.016942052 -200.6528 0 905900 -200.6528 -200.6528 -0.00065680421 0.00068339107 9.483386e-05 -0.0027486376 -200.6528 0 905908 -200.6528 -200.6528 -0.00025961773 0.00080457549 -0.00016609123 -0.0014173375 -200.6528 0 Loop time of 8.78343 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 = -200.652047747 -200.652799438 -200.652799438 Force two-norm initial, final = 0.3167 6.67852e-06 Force max component initial, final = 0.268439 5.74098e-06 Final line search alpha, max atom move = 1 5.74098e-06 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8681 | 7.8681 | 7.8681 | 0.0 | 89.58 Neigh | 0.45232 | 0.45232 | 0.45232 | 0.0 | 5.15 Comm | 0.14118 | 0.14118 | 0.14118 | 0.0 | 1.61 Output | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.00 Modify | 0.0011194 | 0.0011194 | 0.0011194 | 0.0 | 0.01 Other | | 0.3203 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74906 ave 74906 max 74906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74906 Ave neighs/atom = 645.741 Neighbor list builds = 92 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 905908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905908 -200.67503 -200.67503 -7.1689856 -25.647642 43.061226 -38.920541 -200.67503 0 906000 -200.67531 -200.67531 -0.4397982 2.179797 -2.3018766 -1.197315 -200.67531 0 906100 -200.67531 -200.67531 0.074366939 0.28242995 -0.037082421 -0.022246709 -200.67531 0 906200 -200.67531 -200.67531 -0.31154494 -0.38902949 -0.44354926 -0.10205608 -200.67531 0 906300 -200.67532 -200.67532 -0.01189118 -0.0057410881 -0.030048074 0.00011562112 -200.67532 0 906400 -200.67532 -200.67532 -0.0015690771 -0.0013160932 -0.0017592435 -0.0016318947 -200.67532 0 906500 -200.67532 -200.67532 -0.00014491252 -0.00010984438 -0.00021025207 -0.00011464112 -200.67532 0 906600 -200.67532 -200.67532 -1.8568999e-05 -1.1499308e-05 -3.2509647e-05 -1.1698042e-05 -200.67532 0 906700 -200.67532 -200.67532 4.6406393e-08 1.1609298e-07 1.2274727e-07 -9.9621069e-08 -200.67532 0 906800 -200.67532 -200.67532 -3.7290525e-10 -2.7297551e-09 1.9759294e-10 1.4134464e-09 -200.67532 0 906900 -200.67532 -200.67532 1.8582822e-10 -2.9750439e-10 1.9400359e-10 6.6098547e-10 -200.67532 0 906994 -200.67532 -200.67532 1.4793695e-10 9.2874464e-12 6.706733e-11 3.6745608e-10 -200.67532 0 Loop time of 17.2411 on 1 procs for 1086 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.675025157 -200.675315114 -200.675315114 Force two-norm initial, final = 0.25899 1.77219e-12 Force max component initial, final = 0.174373 1.48813e-12 Final line search alpha, max atom move = 1 1.48813e-12 Iterations, force evaluations = 1086 2172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.028 | 16.028 | 16.028 | 0.0 | 92.96 Neigh | 0.32013 | 0.32013 | 0.32013 | 0.0 | 1.86 Comm | 0.23699 | 0.23699 | 0.23699 | 0.0 | 1.37 Output | 0.00056815 | 0.00056815 | 0.00056815 | 0.0 | 0.00 Modify | 0.002291 | 0.002291 | 0.002291 | 0.0 | 0.01 Other | | 0.6532 | | | 3.79 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: 74870 ave 74870 max 74870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74870 Ave neighs/atom = 645.431 Neighbor list builds = 68 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 906994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906994 -200.68202 -200.68202 -2.2532963 -41.48223 46.347172 -11.624831 -200.68202 0 907000 -200.68209 -200.68209 -3.6648467 -2.5903489 -8.5225932 0.11840195 -200.68209 0 907100 -200.6821 -200.6821 -0.072124684 -0.08990633 0.12501408 -0.2514818 -200.6821 0 907200 -200.6821 -200.6821 -0.23835762 -0.12508784 -0.35464805 -0.23533696 -200.6821 0 907300 -200.6821 -200.6821 -0.0226795 0.033911067 0.008141884 -0.11009145 -200.6821 0 907400 -200.6821 -200.6821 -0.082397698 -0.060361559 -0.11082934 -0.076002191 -200.6821 0 907500 -200.6821 -200.6821 -0.0015106269 0.0063830142 -0.00079392667 -0.010120968 -200.6821 0 907600 -200.6821 -200.6821 -0.00085563311 -0.0010366149 -0.0012185072 -0.00031177722 -200.6821 0 907700 -200.6821 -200.6821 -0.0013209955 -0.010678582 -0.0060673334 0.012782929 -200.6821 0 907719 -200.6821 -200.6821 2.3227171e-05 0.00053165352 0.00040636202 -0.00086833403 -200.6821 0 Loop time of 11.3574 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 = -200.682023391 -200.682103 -200.682103 Force two-norm initial, final = 0.256464 5.69724e-06 Force max component initial, final = 0.187668 3.51613e-06 Final line search alpha, max atom move = 1 3.51613e-06 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.653 | 10.653 | 10.653 | 0.0 | 93.80 Neigh | 0.067614 | 0.067614 | 0.067614 | 0.0 | 0.60 Comm | 0.14729 | 0.14729 | 0.14729 | 0.0 | 1.30 Output | 0.00043678 | 0.00043678 | 0.00043678 | 0.0 | 0.00 Modify | 0.0015543 | 0.0015543 | 0.0015543 | 0.0 | 0.01 Other | | 0.4874 | | | 4.29 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: 74790 ave 74790 max 74790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74790 Ave neighs/atom = 644.741 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 : 907719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907719 -200.67476 -200.67476 2.2938097 -54.556546 48.113281 13.324694 -200.67476 0 907800 -200.67486 -200.67486 -0.40564292 -0.58675059 0.15685082 -0.78702899 -200.67486 0 907900 -200.67486 -200.67486 -0.028164395 -0.075311344 -0.044549766 0.035367924 -200.67486 0 908000 -200.67486 -200.67486 -0.00051062421 -0.0010200969 -0.00096906639 0.00045729063 -200.67486 0 908087 -200.67486 -200.67486 8.7492156e-06 3.5969909e-06 1.7796287e-05 4.8543688e-06 -200.67486 0 Loop time of 5.79462 on 1 procs for 368 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.674759799 -200.674863038 -200.674863038 Force two-norm initial, final = 0.299674 7.33857e-07 Force max component initial, final = 0.220905 1.51558e-07 Final line search alpha, max atom move = 0.5 7.5779e-08 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3953 | 5.3953 | 5.3953 | 0.0 | 93.11 Neigh | 0.047545 | 0.047545 | 0.047545 | 0.0 | 0.82 Comm | 0.093564 | 0.093564 | 0.093564 | 0.0 | 1.61 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.00 Modify | 0.00078034 | 0.00078034 | 0.00078034 | 0.0 | 0.01 Other | | 0.2573 | | | 4.44 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: 74806 ave 74806 max 74806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74806 Ave neighs/atom = 644.879 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 : 908087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908087 -200.65634 -200.65634 6.0066441 -62.556525 47.806597 32.76986 -200.65634 0 908100 -200.65655 -200.65655 0.36046247 -0.046462722 0.96755317 0.16029695 -200.65655 0 908200 -200.65659 -200.65659 -0.19049556 -0.12051247 -0.29645798 -0.15451623 -200.65659 0 908300 -200.65659 -200.65659 -0.011391226 -0.025365507 -0.028180238 0.019372066 -200.65659 0 908400 -200.65659 -200.65659 0.037011317 0.031482934 0.042675707 0.03687531 -200.65659 0 908500 -200.65659 -200.65659 -0.0066772928 -0.0085870654 -0.0043955677 -0.0070492454 -200.65659 0 908600 -200.65659 -200.65659 -0.0013529488 -0.00060740066 -0.00071724122 -0.0027342046 -200.65659 0 908608 -200.65659 -200.65659 -0.0018895606 -0.001563509 -0.0011459964 -0.0029591764 -200.65659 0 Loop time of 8.31611 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 = -200.656337584 -200.656592236 -200.656592236 Force two-norm initial, final = 0.34636 1.5566e-05 Force max component initial, final = 0.253302 1.19812e-05 Final line search alpha, max atom move = 1 1.19812e-05 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6528 | 7.6528 | 7.6528 | 0.0 | 92.02 Neigh | 0.20418 | 0.20418 | 0.20418 | 0.0 | 2.46 Comm | 0.12118 | 0.12118 | 0.12118 | 0.0 | 1.46 Output | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.00 Modify | 0.013374 | 0.013374 | 0.013374 | 0.0 | 0.16 Other | | 0.3243 | | | 3.90 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: 74722 ave 74722 max 74722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74722 Ave neighs/atom = 644.155 Neighbor list builds = 42 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 908608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908608 -200.63059 -200.63059 8.6103632 -66.403691 45.646288 46.588493 -200.63059 0 908700 -200.631 -200.631 -0.68888056 -0.3723672 -1.7528408 0.058566289 -200.631 0 908800 -200.63101 -200.63101 0.27936076 0.50173321 0.34085991 -0.0045108343 -200.63101 0 908900 -200.63101 -200.63101 0.048251379 0.024344409 0.19954789 -0.079138164 -200.63101 0 909000 -200.63101 -200.63101 -0.0065930468 -0.01667766 0.027670115 -0.030771595 -200.63101 0 909100 -200.63101 -200.63101 0.010561484 -0.0052049171 0.0024251497 0.03446422 -200.63101 0 909200 -200.63101 -200.63101 -0.0024708104 -0.016754514 -0.010164043 0.019506125 -200.63101 0 909300 -200.63101 -200.63101 0.012425562 -0.00024794566 -0.011108161 0.048632794 -200.63101 0 909400 -200.63101 -200.63101 -0.0038183474 -0.0031188808 -0.0052588963 -0.0030772651 -200.63101 0 909500 -200.63101 -200.63101 0.0004791676 0.00080292944 -0.00083228856 0.0014668619 -200.63101 0 909600 -200.63101 -200.63101 -0.0001565004 -0.00017017418 -0.00010026525 -0.00019906175 -200.63101 0 909700 -200.63101 -200.63101 2.3482296e-05 2.618868e-05 -3.7537766e-06 4.8011985e-05 -200.63101 0 909800 -200.63101 -200.63101 5.9866335e-06 1.0917411e-05 -2.2642721e-06 9.3067616e-06 -200.63101 0 909900 -200.63101 -200.63101 5.2267689e-09 9.1313022e-09 3.9316405e-09 2.6173639e-09 -200.63101 0 910000 -200.63101 -200.63101 4.0058351e-09 8.4794689e-09 1.9585127e-09 1.5795235e-09 -200.63101 0 910072 -200.63101 -200.63101 -2.5866559e-10 -2.8381901e-10 -3.0509455e-10 -1.8708321e-10 -200.63101 0 Loop time of 22.997 on 1 procs for 1464 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.630588681 -200.631006165 -200.631006165 Force two-norm initial, final = 0.378756 2.26847e-12 Force max component initial, final = 0.268893 1.23518e-12 Final line search alpha, max atom move = 1 1.23518e-12 Iterations, force evaluations = 1464 2927 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.464 | 21.464 | 21.464 | 0.0 | 93.33 Neigh | 0.19127 | 0.19127 | 0.19127 | 0.0 | 0.83 Comm | 0.40895 | 0.40895 | 0.40895 | 0.0 | 1.78 Output | 0.00083947 | 0.00083947 | 0.00083947 | 0.0 | 0.00 Modify | 0.011225 | 0.011225 | 0.011225 | 0.0 | 0.05 Other | | 0.9209 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74414 ave 74414 max 74414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74414 Ave neighs/atom = 641.5 Neighbor list builds = 48 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 910072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910072 -200.60141 -200.60141 9.733444 -64.7963 41.419431 52.577201 -200.60141 0 910100 -200.60188 -200.60188 -0.29510074 -0.81734663 -0.7198312 0.65187561 -200.60188 0 910200 -200.60191 -200.60191 -0.10181249 -0.10616217 -0.1649493 -0.034326002 -200.60191 0 910300 -200.60191 -200.60191 0.13275612 0.20914899 0.07432368 0.1147957 -200.60191 0 910400 -200.60191 -200.60191 -0.10712481 -0.15893053 -0.065804688 -0.096639198 -200.60191 0 910500 -200.60191 -200.60191 -0.020322086 0.0132191 -0.03567673 -0.038508628 -200.60191 0 910600 -200.60191 -200.60191 -0.020268225 -0.022090244 0.0001984381 -0.038912869 -200.60191 0 910700 -200.60191 -200.60191 0.00034388985 -0.0082914722 -0.009960569 0.019283711 -200.60191 0 910800 -200.60191 -200.60191 1.6837606e-07 2.0086883e-05 -8.2500003e-06 -1.1331755e-05 -200.60191 0 910900 -200.60191 -200.60191 -1.7884622e-06 -1.7538616e-06 -1.7159835e-06 -1.8955416e-06 -200.60191 0 910911 -200.60191 -200.60191 -4.5262302e-07 -1.5577672e-07 -2.1584225e-07 -9.8625007e-07 -200.60191 0 Loop time of 13.2479 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 = -200.601412886 -200.601911879 -200.601911879 Force two-norm initial, final = 0.379638 4.24033e-09 Force max component initial, final = 0.262404 3.99348e-09 Final line search alpha, max atom move = 1 3.99348e-09 Iterations, force evaluations = 839 1677 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.319 | 12.319 | 12.319 | 0.0 | 92.99 Neigh | 0.17121 | 0.17121 | 0.17121 | 0.0 | 1.29 Comm | 0.2076 | 0.2076 | 0.2076 | 0.0 | 1.57 Output | 0.012799 | 0.012799 | 0.012799 | 0.0 | 0.10 Modify | 0.0099931 | 0.0099931 | 0.0099931 | 0.0 | 0.08 Other | | 0.5272 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74162 ave 74162 max 74162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74162 Ave neighs/atom = 639.328 Neighbor list builds = 38 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 910911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910911 -200.57236 -200.57236 9.8624269 -59.180643 35.848819 52.919105 -200.57236 0 911000 -200.57282 -200.57282 -0.32068888 0.53947022 -1.8352805 0.33374365 -200.57282 0 911100 -200.57284 -200.57284 0.68718558 1.5430583 -0.75729585 1.2757943 -200.57284 0 911200 -200.57284 -200.57284 0.45908866 0.12243792 1.1807413 0.074086783 -200.57284 0 911300 -200.57285 -200.57285 -0.0089519802 0.012985317 -0.019976675 -0.019864582 -200.57285 0 911400 -200.57285 -200.57285 -0.17069132 -0.23081277 -0.10664121 -0.17461999 -200.57285 0 911500 -200.57285 -200.57285 -0.023091321 -0.10606654 -0.02182353 0.058616111 -200.57285 0 911600 -200.57285 -200.57285 0.024932476 -0.0012846662 0.0031533315 0.072928762 -200.57285 0 911700 -200.57285 -200.57285 -0.0012225101 -0.00013945657 -0.001342741 -0.0021853328 -200.57285 0 911800 -200.57285 -200.57285 0.00017793704 0.00013441417 0.0014164102 -0.0010170132 -200.57285 0 911831 -200.57285 -200.57285 -0.00056370924 -0.00018523986 -0.0012904669 -0.00021542094 -200.57285 0 Loop time of 14.8429 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 = -200.572364623 -200.57284628 -200.57284628 Force two-norm initial, final = 0.355323 5.36264e-06 Force max component initial, final = 0.23968 5.22563e-06 Final line search alpha, max atom move = 1 5.22563e-06 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.627 | 13.627 | 13.627 | 0.0 | 91.81 Neigh | 0.38929 | 0.38929 | 0.38929 | 0.0 | 2.62 Comm | 0.28139 | 0.28139 | 0.28139 | 0.0 | 1.90 Output | 0.00053453 | 0.00053453 | 0.00053453 | 0.0 | 0.00 Modify | 0.010102 | 0.010102 | 0.010102 | 0.0 | 0.07 Other | | 0.5345 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74158 ave 74158 max 74158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74158 Ave neighs/atom = 639.293 Neighbor list builds = 98 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 : 911831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911831 -200.5464 -200.5464 8.313658 -50.731602 28.854669 46.817907 -200.5464 0 911900 -200.54676 -200.54676 -1.1286685 -0.89206785 -0.7423831 -1.7515546 -200.54676 0 912000 -200.54677 -200.54677 0.53961919 0.60973409 -0.030754863 1.0398784 -200.54677 0 912100 -200.54677 -200.54677 -0.21980458 -0.53016323 0.22850207 -0.35775256 -200.54677 0 912200 -200.54677 -200.54677 0.098079254 0.21437782 0.080818104 -0.00095816044 -200.54677 0 912300 -200.54678 -200.54678 0.0056313204 0.033590996 -0.031396511 0.014699477 -200.54678 0 912400 -200.54678 -200.54678 0.042617703 0.074952363 -0.035465344 0.088366092 -200.54678 0 912500 -200.54678 -200.54678 0.0047720868 -0.00891998 0.016011907 0.0072243338 -200.54678 0 912600 -200.54678 -200.54678 0.0014541768 0.0018804239 0.0018317007 0.0006504059 -200.54678 0 912700 -200.54678 -200.54678 0.0016728015 0.0018947419 0.0007038993 0.0024197633 -200.54678 0 912800 -200.54678 -200.54678 -0.0012073671 -0.001291501 -0.0014352623 -0.00089533796 -200.54678 0 912836 -200.54678 -200.54678 -0.00065606662 -0.0017275578 -0.0010597541 0.00081911197 -200.54678 0 Loop time of 16.0213 on 1 procs for 1005 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.546400525 -200.546775031 -200.546775031 Force two-norm initial, final = 0.305412 1.07928e-05 Force max component initial, final = 0.205478 6.99954e-06 Final line search alpha, max atom move = 1 6.99954e-06 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.919 | 14.919 | 14.919 | 0.0 | 93.12 Neigh | 0.25114 | 0.25114 | 0.25114 | 0.0 | 1.57 Comm | 0.24112 | 0.24112 | 0.24112 | 0.0 | 1.50 Output | 0.00057983 | 0.00057983 | 0.00057983 | 0.0 | 0.00 Modify | 0.0020983 | 0.0020983 | 0.0020983 | 0.0 | 0.01 Other | | 0.6073 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74354 ave 74354 max 74354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74354 Ave neighs/atom = 640.983 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 : 912836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912836 -200.52579 -200.52579 7.058924 -38.340853 21.7354 37.782224 -200.52579 0 912900 -200.52602 -200.52602 -0.051840556 -0.20085385 -0.063778094 0.10911028 -200.52602 0 913000 -200.52603 -200.52603 -0.18694899 -0.10416851 -0.38552158 -0.071156898 -200.52603 0 913100 -200.52603 -200.52603 0.1384596 0.21174702 0.24930237 -0.045670595 -200.52603 0 913200 -200.52603 -200.52603 0.0093153198 -0.044097934 0.021644305 0.050399589 -200.52603 0 913300 -200.52603 -200.52603 0.0081440218 0.029116725 -0.021875404 0.017190745 -200.52603 0 913400 -200.52603 -200.52603 -0.048275373 -0.090624344 -0.0088630523 -0.045338722 -200.52603 0 913500 -200.52603 -200.52603 0.027771554 0.035691486 0.074485008 -0.026861833 -200.52603 0 913600 -200.52603 -200.52603 -0.0023226366 -0.0047478418 -0.00078101672 -0.0014390515 -200.52603 0 913700 -200.52603 -200.52603 -0.0026492906 -0.00078683399 -0.004544553 -0.0026164849 -200.52603 0 913800 -200.52603 -200.52603 -0.0042074123 -0.0035168092 -0.0038897786 -0.005215649 -200.52603 0 913900 -200.52603 -200.52603 0.0020491207 0.0014669267 0.0030444971 0.0016359384 -200.52603 0 914000 -200.52603 -200.52603 0.00023722609 0.00031738752 9.6801853e-05 0.0002974889 -200.52603 0 914100 -200.52603 -200.52603 -0.00042440529 -0.00069157881 -0.00021303421 -0.00036860286 -200.52603 0 914200 -200.52603 -200.52603 5.4643625e-06 3.6820736e-06 1.0027426e-05 2.6835875e-06 -200.52603 0 914256 -200.52603 -200.52603 3.0736472e-07 3.0151371e-07 3.2511356e-07 2.9546689e-07 -200.52603 0 Loop time of 22.379 on 1 procs for 1420 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.525790824 -200.526026674 -200.526026674 Force two-norm initial, final = 0.237081 1.59447e-08 Force max component initial, final = 0.155303 3.84082e-09 Final line search alpha, max atom move = 0.5 1.92041e-09 Iterations, force evaluations = 1420 2839 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.979 | 20.979 | 20.979 | 0.0 | 93.75 Neigh | 0.17974 | 0.17974 | 0.17974 | 0.0 | 0.80 Comm | 0.33062 | 0.33062 | 0.33062 | 0.0 | 1.48 Output | 0.00082922 | 0.00082922 | 0.00082922 | 0.0 | 0.00 Modify | 0.0029392 | 0.0029392 | 0.0029392 | 0.0 | 0.01 Other | | 0.8856 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74142 ave 74142 max 74142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74142 Ave neighs/atom = 639.155 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 914256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914256 -200.51215 -200.51215 4.8766779 -24.653525 13.754374 25.529185 -200.51215 0 914300 -200.51225 -200.51225 -0.68900769 -0.56988695 -1.0374619 -0.45967426 -200.51225 0 914400 -200.51225 -200.51225 -0.36046012 -0.75837442 -0.58878235 0.2657764 -200.51225 0 914500 -200.51225 -200.51225 -0.22283654 -0.17303126 -0.12589239 -0.36958597 -200.51225 0 914600 -200.51225 -200.51225 0.087626137 0.10154005 0.11697599 0.044362369 -200.51225 0 914700 -200.51225 -200.51225 -0.0078275675 -0.012417278 -0.00042237301 -0.010643051 -200.51225 0 914800 -200.51225 -200.51225 0.0012386401 0.0022442274 0.00062755475 0.00084413813 -200.51225 0 914825 -200.51225 -200.51225 -0.0026319099 -0.0043425695 -0.0025700908 -0.00098306942 -200.51225 0 Loop time of 9.17183 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 = -200.512148871 -200.51225431 -200.51225431 Force two-norm initial, final = 0.155504 2.15697e-05 Force max component initial, final = 0.103415 1.75941e-05 Final line search alpha, max atom move = 1 1.75941e-05 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4472 | 8.4472 | 8.4472 | 0.0 | 92.10 Neigh | 0.24367 | 0.24367 | 0.24367 | 0.0 | 2.66 Comm | 0.12823 | 0.12823 | 0.12823 | 0.0 | 1.40 Output | 0.00036716 | 0.00036716 | 0.00036716 | 0.0 | 0.00 Modify | 0.0093787 | 0.0093787 | 0.0093787 | 0.0 | 0.10 Other | | 0.343 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9394 ave 9394 max 9394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74146 ave 74146 max 74146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74146 Ave neighs/atom = 639.19 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 : 914825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914825 -200.50646 -200.50646 1.7743527 -10.527083 5.5471669 10.302975 -200.50646 0 914900 -200.50648 -200.50648 -0.2878657 -0.71990751 -0.23903699 0.095347398 -200.50648 0 915000 -200.50648 -200.50648 -0.25653819 -0.32880852 -0.32771239 -0.11309367 -200.50648 0 915100 -200.50648 -200.50648 0.078865952 -0.10309867 0.023702671 0.31599386 -200.50648 0 915200 -200.50648 -200.50648 0.012181695 0.012889989 0.016754013 0.0069010823 -200.50648 0 915300 -200.50648 -200.50648 0.0040852101 0.0070867295 0.010475678 -0.0053067771 -200.50648 0 915400 -200.50648 -200.50648 0.0037813155 0.003391236 0.0024457908 0.0055069196 -200.50648 0 915500 -200.50648 -200.50648 0.0026673269 0.010681662 0.009116426 -0.011796108 -200.50648 0 915547 -200.50648 -200.50648 -1.2625946e-05 -4.0980511e-05 -9.223219e-06 1.2325892e-05 -200.50648 0 Loop time of 11.2952 on 1 procs for 722 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.506458592 -200.506479154 -200.506479154 Force two-norm initial, final = 0.0643975 2.26855e-06 Force max component initial, final = 0.0426456 4.3364e-07 Final line search alpha, max atom move = 0.5 2.1682e-07 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.613 | 10.613 | 10.613 | 0.0 | 93.96 Neigh | 0.027564 | 0.027564 | 0.027564 | 0.0 | 0.24 Comm | 0.15828 | 0.15828 | 0.15828 | 0.0 | 1.40 Output | 0.0004003 | 0.0004003 | 0.0004003 | 0.0 | 0.00 Modify | 0.0015142 | 0.0015142 | 0.0015142 | 0.0 | 0.01 Other | | 0.495 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74158 ave 74158 max 74158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74158 Ave neighs/atom = 639.293 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 : 915547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915547 -200.50909 -200.50909 -0.74257355 4.6995968 -2.4355786 -4.4917389 -200.50909 0 915600 -200.50909 -200.50909 -0.028377786 -0.13129938 0.029746825 0.016419197 -200.50909 0 915700 -200.50909 -200.50909 -0.024024066 -0.0037082437 -0.040482907 -0.027881049 -200.50909 0 915800 -200.50909 -200.50909 -0.0083370147 -0.011573551 -0.0016542785 -0.011783214 -200.50909 0 915900 -200.50909 -200.50909 0.019097675 -0.03423724 0.090673882 0.00085638205 -200.50909 0 916000 -200.50909 -200.50909 -0.0063458951 -0.0051212952 -0.0091142426 -0.0048021474 -200.50909 0 916100 -200.50909 -200.50909 -0.00057672783 -0.00016774212 0.00031454919 -0.0018769906 -200.50909 0 916200 -200.50909 -200.50909 0.0020302951 0.0020058398 0.0027481558 0.0013368898 -200.50909 0 916300 -200.50909 -200.50909 -0.0001907673 -0.00021290738 -0.00015449217 -0.00020490235 -200.50909 0 916325 -200.50909 -200.50909 -3.8515304e-09 -3.1213097e-07 3.1787235e-07 -1.7295968e-08 -200.50909 0 Loop time of 12.2084 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 = linesearch alpha is zero Energy initial, next-to-last, final = -200.509085803 -200.509091921 -200.509091921 Force two-norm initial, final = 0.0285654 4.06518e-09 Force max component initial, final = 0.0190385 1.28774e-09 Final line search alpha, max atom move = 0.5 6.43871e-10 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.53 | 11.53 | 11.53 | 0.0 | 94.44 Neigh | 0.031732 | 0.031732 | 0.031732 | 0.0 | 0.26 Comm | 0.20623 | 0.20623 | 0.20623 | 0.0 | 1.69 Output | 0.00047898 | 0.00047898 | 0.00047898 | 0.0 | 0.00 Modify | 0.001663 | 0.001663 | 0.001663 | 0.0 | 0.01 Other | | 0.4384 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74150 ave 74150 max 74150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74150 Ave neighs/atom = 639.224 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 916325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916325 -200.51985 -200.51985 -3.6032359 19.140772 -10.610054 -19.340426 -200.51985 0 916400 -200.51992 -200.51992 0.053800307 0.12273764 0.088735201 -0.05007192 -200.51992 0 916500 -200.51992 -200.51992 -0.0059451206 0.067778138 -0.012096776 -0.073516723 -200.51992 0 916600 -200.51992 -200.51992 0.0039710341 0.014208829 0.0021511043 -0.0044468315 -200.51992 0 916700 -200.51992 -200.51992 0.0076359158 0.0050724409 0.010733495 0.0071018109 -200.51992 0 916800 -200.51992 -200.51992 -1.2953361e-05 -3.2867628e-05 7.7021266e-06 -1.3694581e-05 -200.51992 0 916900 -200.51992 -200.51992 -8.3796507e-10 2.8728854e-08 7.7330164e-09 -3.8975766e-08 -200.51992 0 916974 -200.51992 -200.51992 1.1828865e-11 -6.1706185e-09 9.7024112e-10 5.235864e-09 -200.51992 0 Loop time of 10.2258 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 = -200.519854034 -200.519917719 -200.519917719 Force two-norm initial, final = 0.119357 4.12048e-11 Force max component initial, final = 0.0783495 2.49943e-11 Final line search alpha, max atom move = 1 2.49943e-11 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6138 | 9.6138 | 9.6138 | 0.0 | 94.02 Neigh | 0.075979 | 0.075979 | 0.075979 | 0.0 | 0.74 Comm | 0.16501 | 0.16501 | 0.16501 | 0.0 | 1.61 Output | 0.00035548 | 0.00035548 | 0.00035548 | 0.0 | 0.00 Modify | 0.0013683 | 0.0013683 | 0.0013683 | 0.0 | 0.01 Other | | 0.3693 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74130 ave 74130 max 74130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74130 Ave neighs/atom = 639.052 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 916974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916974 -200.53799 -200.53799 -5.9905829 32.795887 -18.300967 -32.466669 -200.53799 0 917000 -200.53816 -200.53816 1.8356573 0.3569822 0.77150136 4.3784885 -200.53816 0 917100 -200.53817 -200.53817 -0.21700827 -0.09349433 0.075247331 -0.63277782 -200.53817 0 917200 -200.53817 -200.53817 -0.065730693 -0.090369795 -0.032597705 -0.074224578 -200.53817 0 917300 -200.53817 -200.53817 0.058129365 0.060495383 -0.0051981437 0.11909086 -200.53817 0 917400 -200.53817 -200.53817 0.028633319 0.038992429 0.052346657 -0.0054391296 -200.53817 0 917500 -200.53817 -200.53817 -0.0068626825 -0.01513217 -0.015285568 0.0098296903 -200.53817 0 917600 -200.53817 -200.53817 -0.0019897376 -0.0009202675 -0.0080869061 0.0030379606 -200.53817 0 917700 -200.53817 -200.53817 0.00099085259 0.0098526896 -0.0053576137 -0.0015225181 -200.53817 0 917800 -200.53817 -200.53817 0.00013173541 0.00019609061 0.00012474895 7.436669e-05 -200.53817 0 917888 -200.53817 -200.53817 2.5928227e-05 0.00021271033 7.3980494e-05 -0.00020890614 -200.53817 0 Loop time of 14.5147 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 = -200.537993259 -200.538171005 -200.538171005 Force two-norm initial, final = 0.202788 1.38052e-06 Force max component initial, final = 0.132854 8.61479e-07 Final line search alpha, max atom move = 1 8.61479e-07 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.642 | 13.642 | 13.642 | 0.0 | 93.98 Neigh | 0.14263 | 0.14263 | 0.14263 | 0.0 | 0.98 Comm | 0.19993 | 0.19993 | 0.19993 | 0.0 | 1.38 Output | 0.00050688 | 0.00050688 | 0.00050688 | 0.0 | 0.00 Modify | 0.0018945 | 0.0018945 | 0.0018945 | 0.0 | 0.01 Other | | 0.5281 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74330 ave 74330 max 74330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74330 Ave neighs/atom = 640.776 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 : 917888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917888 -200.56212 -200.56212 -7.9962383 44.813439 -25.830241 -42.971913 -200.56212 0 917900 -200.56237 -200.56237 -0.95955497 -2.184716 -2.1609556 1.4670067 -200.56237 0 918000 -200.56242 -200.56242 0.68711588 2.1081305 -0.81142688 0.76464401 -200.56242 0 918100 -200.56243 -200.56243 -0.32993847 -0.72323154 0.74060217 -1.007186 -200.56243 0 918200 -200.56244 -200.56244 -0.28287987 -0.75258815 -0.74639352 0.65034208 -200.56244 0 918300 -200.56244 -200.56244 -0.14844233 0.10442221 -0.12537371 -0.42437548 -200.56244 0 918400 -200.56244 -200.56244 -0.059563359 -0.13077728 -0.01426134 -0.033651458 -200.56244 0 918500 -200.56244 -200.56244 -0.0047349876 -0.006425493 -0.003294363 -0.0044851068 -200.56244 0 918536 -200.56244 -200.56244 -0.0023435186 -0.002339112 -0.0013148369 -0.0033766069 -200.56244 0 Loop time of 10.6469 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 = -200.562123818 -200.562439928 -200.562439928 Force two-norm initial, final = 0.27456 1.85313e-05 Force max component initial, final = 0.181526 1.36789e-05 Final line search alpha, max atom move = 1 1.36789e-05 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6378 | 9.6378 | 9.6378 | 0.0 | 90.52 Neigh | 0.47913 | 0.47913 | 0.47913 | 0.0 | 4.50 Comm | 0.14689 | 0.14689 | 0.14689 | 0.0 | 1.38 Output | 0.00040817 | 0.00040817 | 0.00040817 | 0.0 | 0.00 Modify | 0.021847 | 0.021847 | 0.021847 | 0.0 | 0.21 Other | | 0.3609 | | | 3.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74122 ave 74122 max 74122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74122 Ave neighs/atom = 638.983 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 : 918536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918536 -200.59022 -200.59022 -9.2697186 54.521992 -32.473749 -49.857399 -200.59022 0 918600 -200.59063 -200.59063 -1.2035631 0.97503734 -2.3759425 -2.2097842 -200.59063 0 918700 -200.59065 -200.59065 0.40551486 0.4297075 0.41810571 0.36873136 -200.59065 0 918800 -200.59066 -200.59066 -0.094674261 -0.077806629 0.22450451 -0.43072067 -200.59066 0 918900 -200.59066 -200.59066 -0.48418388 -0.95127097 0.013820323 -0.51510099 -200.59066 0 919000 -200.59066 -200.59066 0.057792575 0.091438719 0.043323528 0.038615478 -200.59066 0 919100 -200.59066 -200.59066 0.025922262 0.15377665 0.087582268 -0.16359213 -200.59066 0 919200 -200.59066 -200.59066 -0.0053085877 -0.003191633 0.036137419 -0.048871549 -200.59066 0 919300 -200.59066 -200.59066 0.0010461445 -0.0017672055 0.00093175799 0.0039738809 -200.59066 0 919400 -200.59066 -200.59066 -0.0031988677 -0.0021895035 -0.0045016064 -0.0029054932 -200.59066 0 919500 -200.59066 -200.59066 0.0015952637 0.0064107781 0.0016731929 -0.0032981799 -200.59066 0 919539 -200.59066 -200.59066 -0.0036520706 -0.001914869 -0.0045104779 -0.004530865 -200.59066 0 Loop time of 15.9433 on 1 procs for 1003 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.59022237 -200.590658101 -200.590658101 Force two-norm initial, final = 0.329303 3.19739e-05 Force max component initial, final = 0.220837 1.83541e-05 Final line search alpha, max atom move = 1 1.83541e-05 Iterations, force evaluations = 1003 2005 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.678 | 14.678 | 14.678 | 0.0 | 92.07 Neigh | 0.30196 | 0.30196 | 0.30196 | 0.0 | 1.89 Comm | 0.24927 | 0.24927 | 0.24927 | 0.0 | 1.56 Output | 0.0087209 | 0.0087209 | 0.0087209 | 0.0 | 0.05 Modify | 0.0020888 | 0.0020888 | 0.0020888 | 0.0 | 0.01 Other | | 0.7028 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74130 ave 74130 max 74130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74130 Ave neighs/atom = 639.052 Neighbor list builds = 72 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 919539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919539 -200.61961 -200.61961 -9.7355139 61.123625 -38.423741 -51.906426 -200.61961 0 919600 -200.62007 -200.62007 -2.6759551 -0.10695806 -5.3183009 -2.6026063 -200.62007 0 919700 -200.62009 -200.62009 -0.26178864 -1.4053278 0.34267987 0.27728198 -200.62009 0 919800 -200.6201 -200.6201 -0.018041414 0.062795492 0.11818996 -0.23510969 -200.6201 0 919900 -200.6201 -200.6201 -0.42331415 -0.44812493 -1.2529771 0.43115962 -200.6201 0 920000 -200.6201 -200.6201 0.00062320619 -0.0076905217 0.0022256272 0.007334513 -200.6201 0 920100 -200.6201 -200.6201 0.00019972683 0.036893178 0.012708446 -0.049002444 -200.6201 0 920200 -200.6201 -200.6201 -0.00387304 -0.0055796526 -0.0059264319 -0.00011303566 -200.6201 0 920300 -200.6201 -200.6201 -5.7675256e-05 -0.00019490435 -5.2119466e-05 7.3998049e-05 -200.6201 0 920400 -200.6201 -200.6201 -1.0841054e-07 -2.1001402e-07 -1.9349208e-07 7.8274489e-08 -200.6201 0 920500 -200.6201 -200.6201 7.4085968e-11 -8.7952418e-10 8.6458605e-11 1.0153235e-09 -200.6201 0 920515 -200.6201 -200.6201 -8.0882272e-11 -6.9936047e-10 4.6301091e-09 -4.1733955e-09 -200.6201 0 Loop time of 15.6298 on 1 procs for 976 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.619613505 -200.620103655 -200.620103655 Force two-norm initial, final = 0.362525 2.66951e-11 Force max component initial, final = 0.247558 1.87556e-11 Final line search alpha, max atom move = 1 1.87556e-11 Iterations, force evaluations = 976 1951 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.352 | 14.352 | 14.352 | 0.0 | 91.83 Neigh | 0.36925 | 0.36925 | 0.36925 | 0.0 | 2.36 Comm | 0.29795 | 0.29795 | 0.29795 | 0.0 | 1.91 Output | 0.00058818 | 0.00058818 | 0.00058818 | 0.0 | 0.00 Modify | 0.014324 | 0.014324 | 0.014324 | 0.0 | 0.09 Other | | 0.5952 | | | 3.81 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: 74306 ave 74306 max 74306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74306 Ave neighs/atom = 640.569 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 : 920515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920515 -200.647 -200.647 -8.884594 64.217237 -42.913711 -47.957308 -200.647 0 920600 -200.64743 -200.64743 -0.018134559 0.37331827 -0.87074229 0.44302034 -200.64743 0 920700 -200.64744 -200.64744 -0.31759417 0.98955706 -1.9222072 -0.020132404 -200.64744 0 920800 -200.64744 -200.64744 0.6457869 0.039023151 0.8566675 1.0416701 -200.64744 0 920900 -200.64744 -200.64744 -0.043506695 -0.063770351 -0.031343708 -0.035406027 -200.64744 0 921000 -200.64744 -200.64744 -0.049885954 -0.030583063 -0.043515829 -0.075558968 -200.64744 0 921100 -200.64744 -200.64744 0.011595096 0.016595384 -0.0023227849 0.020512689 -200.64744 0 921200 -200.64744 -200.64744 -0.01369801 -0.021366382 -0.0052279973 -0.014499649 -200.64744 0 921300 -200.64744 -200.64744 -0.00013103983 2.0579626e-05 -4.4443994e-05 -0.00036925512 -200.64744 0 921400 -200.64744 -200.64744 -5.7310985e-07 0.00023235246 0.00030187866 -0.00053595045 -200.64744 0 921500 -200.64744 -200.64744 -0.00023867932 0.0007916617 0.00036996242 -0.0018776621 -200.64744 0 921600 -200.64744 -200.64744 0.00022410096 0.00029356372 4.7274848e-05 0.00033146432 -200.64744 0 921700 -200.64744 -200.64744 1.1488078e-06 -2.9885214e-06 2.3496323e-06 4.0853124e-06 -200.64744 0 921800 -200.64744 -200.64744 -7.7084698e-10 4.569648e-10 -3.1388947e-09 3.6938898e-10 -200.64744 0 921900 -200.64744 -200.64744 1.3855678e-09 1.0421249e-09 3.0564507e-09 5.8127645e-11 -200.64744 0 921945 -200.64744 -200.64744 -6.6263898e-11 -2.4568165e-10 -6.2112779e-11 1.0900273e-10 -200.64744 0 Loop time of 22.6195 on 1 procs for 1430 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.646998027 -200.64744341 -200.64744341 Force two-norm initial, final = 0.370205 1.58784e-12 Force max component initial, final = 0.260067 9.94497e-13 Final line search alpha, max atom move = 1 9.94497e-13 Iterations, force evaluations = 1430 2859 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.931 | 20.931 | 20.931 | 0.0 | 92.53 Neigh | 0.28991 | 0.28991 | 0.28991 | 0.0 | 1.28 Comm | 0.37784 | 0.37784 | 0.37784 | 0.0 | 1.67 Output | 0.00084734 | 0.00084734 | 0.00084734 | 0.0 | 0.00 Modify | 0.015274 | 0.015274 | 0.015274 | 0.0 | 0.07 Other | | 1.005 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74342 ave 74342 max 74342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74342 Ave neighs/atom = 640.879 Neighbor list builds = 79 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 921945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921945 -200.66861 -200.66861 -6.8657397 63.392812 -46.324947 -37.665084 -200.66861 0 922000 -200.66891 -200.66891 -0.54390569 -0.86667683 0.088803325 -0.85384357 -200.66891 0 922100 -200.66892 -200.66892 -0.12635202 0.12517046 -0.041495519 -0.46273102 -200.66892 0 922200 -200.66892 -200.66892 -0.08585493 -0.0098354536 -0.075967442 -0.17176189 -200.66892 0 922300 -200.66892 -200.66892 0.0076573105 0.021896851 0.012964421 -0.01188934 -200.66892 0 922400 -200.66892 -200.66892 0.11805531 0.1164586 0.1393711 0.098336218 -200.66892 0 922500 -200.66892 -200.66892 0.020871241 0.060802221 0.026483588 -0.024672087 -200.66892 0 922600 -200.66892 -200.66892 -0.0013973652 -1.1034822e-05 0.00054730032 -0.0047283612 -200.66892 0 922700 -200.66892 -200.66892 7.1238345e-05 0.0002199108 -2.2939272e-05 1.6743506e-05 -200.66892 0 922800 -200.66892 -200.66892 1.7999554e-05 -3.5256251e-05 -1.0853347e-05 0.00010010826 -200.66892 0 922900 -200.66892 -200.66892 3.4047191e-06 -5.7135201e-06 7.8746153e-06 8.0530622e-06 -200.66892 0 923000 -200.66892 -200.66892 4.5703812e-08 -1.0667497e-06 -2.2556259e-07 1.4294237e-06 -200.66892 0 923080 -200.66892 -200.66892 2.1255684e-08 2.5528003e-08 2.7572381e-08 1.0666669e-08 -200.66892 0 Loop time of 17.8804 on 1 procs for 1135 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.668609208 -200.668922689 -200.668922689 Force two-norm initial, final = 0.353961 1.59519e-10 Force max component initial, final = 0.256708 1.11681e-10 Final line search alpha, max atom move = 1 1.11681e-10 Iterations, force evaluations = 1135 2269 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.654 | 16.654 | 16.654 | 0.0 | 93.14 Neigh | 0.18622 | 0.18622 | 0.18622 | 0.0 | 1.04 Comm | 0.20667 | 0.20667 | 0.20667 | 0.0 | 1.16 Output | 0.0006237 | 0.0006237 | 0.0006237 | 0.0 | 0.00 Modify | 0.03104 | 0.03104 | 0.03104 | 0.0 | 0.17 Other | | 0.8015 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74694 ave 74694 max 74694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74694 Ave neighs/atom = 643.914 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 923080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923080 -200.68058 -200.68058 -3.7499671 57.342344 -47.712321 -20.879925 -200.68058 0 923100 -200.68072 -200.68072 -6.1221406 -2.7184989 -8.8001229 -6.8478001 -200.68072 0 923200 -200.68073 -200.68073 -0.042650237 0.40753424 -0.68767472 0.15218977 -200.68073 0 923300 -200.68073 -200.68073 -0.030032769 -0.29114495 0.075437642 0.125609 -200.68073 0 923400 -200.68073 -200.68073 -0.15405873 -0.16315214 0.0038247504 -0.30284879 -200.68073 0 923500 -200.68073 -200.68073 0.014461089 -0.014478716 0.048811487 0.0090504955 -200.68073 0 923600 -200.68073 -200.68073 0.0023346912 0.0082362888 -0.0029081946 0.0016759794 -200.68073 0 923700 -200.68073 -200.68073 0.0048399894 0.0045975786 0.0035301377 0.0063922519 -200.68073 0 923800 -200.68073 -200.68073 8.6963269e-05 0.0015714219 0.0029720317 -0.0042825638 -200.68073 0 923859 -200.68073 -200.68073 5.0506366e-07 -3.9111347e-06 -1.8085028e-06 7.2348285e-06 -200.68073 0 Loop time of 12.2809 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 = linesearch alpha is zero Energy initial, next-to-last, final = -200.680582693 -200.680732097 -200.680732097 Force two-norm initial, final = 0.314157 4.64349e-08 Force max component initial, final = 0.232194 2.92973e-08 Final line search alpha, max atom move = 0.5 1.46487e-08 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.49 | 11.49 | 11.49 | 0.0 | 93.56 Neigh | 0.13213 | 0.13213 | 0.13213 | 0.0 | 1.08 Comm | 0.15839 | 0.15839 | 0.15839 | 0.0 | 1.29 Output | 0.00047445 | 0.00047445 | 0.00047445 | 0.0 | 0.00 Modify | 0.013923 | 0.013923 | 0.013923 | 0.0 | 0.11 Other | | 0.4864 | | | 3.96 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: 74758 ave 74758 max 74758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74758 Ave neighs/atom = 644.466 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 : 923859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923859 -200.67946 -200.67946 0.49037913 46.991076 -47.398995 1.8790562 -200.67946 0 923900 -200.67953 -200.67953 -0.18546257 0.19309389 -0.1622238 -0.58725779 -200.67953 0 924000 -200.67953 -200.67953 0.178009 0.17961258 0.01135595 0.34305846 -200.67953 0 924100 -200.67953 -200.67953 -0.026998781 0.022507972 -0.07676198 -0.026742334 -200.67953 0 924200 -200.67953 -200.67953 -0.02505104 -0.0017647696 -0.045762457 -0.027625893 -200.67953 0 924300 -200.67953 -200.67953 0.00070233166 0.00056386291 0.0018358344 -0.0002927023 -200.67953 0 924400 -200.67953 -200.67953 -3.8201785e-05 3.6084492e-05 -0.00010472312 -4.5966725e-05 -200.67953 0 924500 -200.67953 -200.67953 -5.3796094e-07 -3.0115654e-07 -8.4419883e-07 -4.6852746e-07 -200.67953 0 924558 -200.67953 -200.67953 8.9658312e-07 1.3744784e-06 3.0984466e-07 1.0054263e-06 -200.67953 0 Loop time of 10.9305 on 1 procs for 699 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.679464805 -200.679530437 -200.679530437 Force two-norm initial, final = 0.270431 7.23773e-09 Force max component initial, final = 0.191924 5.56381e-09 Final line search alpha, max atom move = 1 5.56381e-09 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.264 | 10.264 | 10.264 | 0.0 | 93.90 Neigh | 0.0317 | 0.0317 | 0.0317 | 0.0 | 0.29 Comm | 0.2382 | 0.2382 | 0.2382 | 0.0 | 2.18 Output | 0.00039053 | 0.00039053 | 0.00039053 | 0.0 | 0.00 Modify | 0.0014491 | 0.0014491 | 0.0014491 | 0.0 | 0.01 Other | | 0.395 | | | 3.61 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: 74754 ave 74754 max 74754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74754 Ave neighs/atom = 644.431 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 : 924558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924558 -200.66289 -200.66289 5.5660117 32.781404 -45.179999 29.09663 -200.66289 0 924600 -200.66305 -200.66305 0.84708607 -0.77768262 -0.29813011 3.6170709 -200.66305 0 924700 -200.66307 -200.66307 0.11200223 1.441361 -0.11234976 -0.9930045 -200.66307 0 924800 -200.66307 -200.66307 -0.041897793 0.052438346 -0.11030987 -0.067821856 -200.66307 0 924900 -200.66307 -200.66307 0.0023795719 -0.21010043 0.27517448 -0.057935335 -200.66307 0 925000 -200.66307 -200.66307 0.0074369093 -0.0046910732 -0.046309187 0.073310988 -200.66307 0 925100 -200.66307 -200.66307 0.0014495339 0.0012788973 0.018119168 -0.015049463 -200.66307 0 925200 -200.66307 -200.66307 3.4511117e-05 0.00012476988 0.00014225513 -0.00016349166 -200.66307 0 925300 -200.66307 -200.66307 2.1331774e-08 -1.0098433e-06 5.0289227e-07 5.709464e-07 -200.66307 0 925328 -200.66307 -200.66307 4.479083e-07 4.7981126e-07 4.3587351e-07 4.2804013e-07 -200.66307 0 Loop time of 12.2123 on 1 procs for 770 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.662890059 -200.663072825 -200.663072825 Force two-norm initial, final = 0.25606 7.62158e-09 Force max component initial, final = 0.18294 1.94253e-09 Final line search alpha, max atom move = 0.5 9.71266e-10 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.308 | 11.308 | 11.308 | 0.0 | 92.60 Neigh | 0.1862 | 0.1862 | 0.1862 | 0.0 | 1.52 Comm | 0.18179 | 0.18179 | 0.18179 | 0.0 | 1.49 Output | 0.00047445 | 0.00047445 | 0.00047445 | 0.0 | 0.00 Modify | 0.0016418 | 0.0016418 | 0.0016418 | 0.0 | 0.01 Other | | 0.5338 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74926 ave 74926 max 74926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74926 Ave neighs/atom = 645.914 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 : 925328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925328 -200.63012 -200.63012 10.806325 15.677279 -41.367957 58.109653 -200.63012 0 925400 -200.63067 -200.63067 0.34919612 0.28756808 0.33531709 0.4247032 -200.63067 0 925500 -200.63068 -200.63068 0.0085224171 -0.40828972 0.55245901 -0.11860203 -200.63068 0 925600 -200.63068 -200.63068 0.047688499 -0.15890723 0.28593321 0.016039522 -200.63068 0 925700 -200.63068 -200.63068 0.027577236 -0.008376274 0.013949029 0.077158953 -200.63068 0 925800 -200.63069 -200.63069 -0.00091991455 -0.0030708095 0.0067556002 -0.0064445344 -200.63069 0 925894 -200.63069 -200.63069 -0.0028538058 -0.0027449665 -0.0020987788 -0.0037176721 -200.63069 0 Loop time of 9.1251 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 = -200.630121313 -200.630685035 -200.630685035 Force two-norm initial, final = 0.299532 3.04587e-05 Force max component initial, final = 0.235305 1.5052e-05 Final line search alpha, max atom move = 1 1.5052e-05 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4043 | 8.4043 | 8.4043 | 0.0 | 92.10 Neigh | 0.27614 | 0.27614 | 0.27614 | 0.0 | 3.03 Comm | 0.097234 | 0.097234 | 0.097234 | 0.0 | 1.07 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.00 Modify | 0.0012066 | 0.0012066 | 0.0012066 | 0.0 | 0.01 Other | | 0.3459 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74882 ave 74882 max 74882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74882 Ave neighs/atom = 645.534 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 : 925894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925894 -200.58228 -200.58228 15.922847 -2.0819029 -36.382498 86.232942 -200.58228 0 925900 -200.58302 -200.58302 0.41933544 0.14961027 -1.6368752 2.7452712 -200.58302 0 926000 -200.58344 -200.58344 0.69629065 -0.37094229 0.93166027 1.528154 -200.58344 0 926100 -200.58345 -200.58345 0.2628096 -0.25141118 0.55449902 0.48534095 -200.58345 0 926200 -200.58345 -200.58345 0.16668928 0.19907826 0.33466971 -0.033680134 -200.58345 0 926300 -200.58345 -200.58345 0.0018343705 -0.018371998 -0.021064578 0.044939688 -200.58345 0 926400 -200.58345 -200.58345 0.013337583 0.018130074 0.0091406108 0.012742065 -200.58345 0 926500 -200.58345 -200.58345 7.9846252e-05 -7.4786258e-06 0.000490764 -0.00024374662 -200.58345 0 926600 -200.58345 -200.58345 -1.2091773e-05 -8.2341375e-06 -9.4725798e-06 -1.8568601e-05 -200.58345 0 926663 -200.58345 -200.58345 3.345034e-09 -1.4171166e-07 1.4309341e-07 8.6533521e-09 -200.58345 0 Loop time of 12.2708 on 1 procs for 769 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.582281248 -200.583446926 -200.583446926 Force two-norm initial, final = 0.385489 4.42981e-09 Force max component initial, final = 0.349218 8.91324e-10 Final line search alpha, max atom move = 0.5 4.45662e-10 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.334 | 11.334 | 11.334 | 0.0 | 92.36 Neigh | 0.24429 | 0.24429 | 0.24429 | 0.0 | 1.99 Comm | 0.23207 | 0.23207 | 0.23207 | 0.0 | 1.89 Output | 0.00043631 | 0.00043631 | 0.00043631 | 0.0 | 0.00 Modify | 0.0015874 | 0.0015874 | 0.0015874 | 0.0 | 0.01 Other | | 0.4587 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74898 ave 74898 max 74898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74898 Ave neighs/atom = 645.672 Neighbor list builds = 66 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 : 926663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926663 -200.52213 -200.52213 20.065655 -19.275485 -30.837509 110.30996 -200.52213 0 926700 -200.52386 -200.52386 -1.255737 -2.5132003 -0.55554224 -0.69846844 -200.52386 0 926800 -200.52396 -200.52396 0.0023942698 -0.10796399 -1.0752136 1.1903604 -200.52396 0 926900 -200.52396 -200.52396 0.48819303 0.42670307 0.63709583 0.40078018 -200.52396 0 927000 -200.52397 -200.52397 0.088861434 2.7151253e-06 0.2012673 0.06531429 -200.52397 0 927100 -200.52397 -200.52397 -0.019744007 -0.035260214 -0.036184954 0.012213148 -200.52397 0 927200 -200.52397 -200.52397 0.014982769 0.016514549 0.019119769 0.0093139904 -200.52397 0 927300 -200.52397 -200.52397 0.0040063788 0.0035669952 0.014123309 -0.005671168 -200.52397 0 927400 -200.52397 -200.52397 3.4310964e-05 7.2640913e-05 8.0837982e-05 -5.0546003e-05 -200.52397 0 927500 -200.52397 -200.52397 2.1805252e-09 -3.5070374e-09 -4.7160323e-09 1.4764645e-08 -200.52397 0 927582 -200.52397 -200.52397 -1.9310387e-08 2.2250962e-08 -3.6028581e-08 -4.4153541e-08 -200.52397 0 Loop time of 14.7165 on 1 procs for 919 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.522127988 -200.523967197 -200.523967197 Force two-norm initial, final = 0.478721 2.97814e-10 Force max component initial, final = 0.446785 1.78792e-10 Final line search alpha, max atom move = 1 1.78792e-10 Iterations, force evaluations = 919 1837 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.498 | 13.498 | 13.498 | 0.0 | 91.72 Neigh | 0.29933 | 0.29933 | 0.29933 | 0.0 | 2.03 Comm | 0.31203 | 0.31203 | 0.31203 | 0.0 | 2.12 Output | 0.00054598 | 0.00054598 | 0.00054598 | 0.0 | 0.00 Modify | 0.010144 | 0.010144 | 0.010144 | 0.0 | 0.07 Other | | 0.5962 | | | 4.05 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: 74886 ave 74886 max 74886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74886 Ave neighs/atom = 645.569 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 : 927582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927582 -200.45344 -200.45344 23.327017 -33.811816 -25.094173 128.88704 -200.45344 0 927600 -200.45557 -200.45557 4.2127849 -0.086902007 -5.4403625 18.165619 -200.45557 0 927700 -200.45583 -200.45583 -1.2851852 -0.48564469 -0.73032972 -2.6395811 -200.45583 0 927800 -200.45585 -200.45585 0.234047 0.17244917 0.17182708 0.35786476 -200.45585 0 927900 -200.45585 -200.45585 0.14893619 0.21847486 0.30720033 -0.078866621 -200.45585 0 928000 -200.45585 -200.45585 0.090545707 0.1414842 0.11534707 0.01480585 -200.45585 0 928100 -200.45585 -200.45585 -0.00075908055 -0.0010677779 -0.00083993398 -0.0003695298 -200.45585 0 928140 -200.45585 -200.45585 -8.9769664e-05 0.0011921053 0.0006492425 -0.0021106568 -200.45585 0 Loop time of 9.00323 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 = -200.453435412 -200.455854344 -200.455854344 Force two-norm initial, final = 0.558752 1.04271e-05 Force max component initial, final = 0.522122 8.5481e-06 Final line search alpha, max atom move = 1 8.5481e-06 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1577 | 8.1577 | 8.1577 | 0.0 | 90.61 Neigh | 0.34644 | 0.34644 | 0.34644 | 0.0 | 3.85 Comm | 0.15381 | 0.15381 | 0.15381 | 0.0 | 1.71 Output | 0.00033927 | 0.00033927 | 0.00033927 | 0.0 | 0.00 Modify | 0.0011656 | 0.0011656 | 0.0011656 | 0.0 | 0.01 Other | | 0.3437 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9353 ave 9353 max 9353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74902 ave 74902 max 74902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74902 Ave neighs/atom = 645.707 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 : 928140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928140 -200.38035 -200.38035 25.327516 -44.613162 -19.848944 140.44466 -200.38035 0 928200 -200.38303 -200.38303 -5.2574777 3.3080802 -13.933205 -5.1473084 -200.38303 0 928300 -200.38308 -200.38308 0.014536729 -0.058557469 1.1717337 -1.069566 -200.38308 0 928400 -200.38309 -200.38309 -0.45344031 -1.8256354 0.32822344 0.13709105 -200.38309 0 928500 -200.3831 -200.3831 -0.84319761 -0.82402182 -0.31387075 -1.3917003 -200.3831 0 928600 -200.38311 -200.38311 0.12657882 0.060770983 0.19472479 0.12424067 -200.38311 0 928700 -200.38311 -200.38311 -0.042792171 -0.063762302 -0.049425383 -0.015188828 -200.38311 0 928800 -200.38311 -200.38311 -0.0071727422 -0.025377471 -0.0065919407 0.010451185 -200.38311 0 928900 -200.38311 -200.38311 -0.00011250389 0.00032300383 -0.00036764708 -0.00029286843 -200.38311 0 929000 -200.38311 -200.38311 -2.8923218e-05 -5.9245805e-05 1.6767292e-05 -4.4291139e-05 -200.38311 0 929100 -200.38311 -200.38311 -7.4261485e-09 2.3261655e-08 4.8698053e-08 -9.4238153e-08 -200.38311 0 929136 -200.38311 -200.38311 4.7364723e-08 1.4559733e-07 3.4037089e-08 -3.7540252e-08 -200.38311 0 Loop time of 16.2906 on 1 procs for 996 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.380347141 -200.383110817 -200.383110817 Force two-norm initial, final = 0.612489 6.28131e-10 Force max component initial, final = 0.569066 5.90242e-10 Final line search alpha, max atom move = 1 5.90242e-10 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.666 | 14.666 | 14.666 | 0.0 | 90.03 Neigh | 0.70985 | 0.70985 | 0.70985 | 0.0 | 4.36 Comm | 0.2856 | 0.2856 | 0.2856 | 0.0 | 1.75 Output | 0.00056386 | 0.00056386 | 0.00056386 | 0.0 | 0.00 Modify | 0.0021951 | 0.0021951 | 0.0021951 | 0.0 | 0.01 Other | | 0.6265 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74854 ave 74854 max 74854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74854 Ave neighs/atom = 645.293 Neighbor list builds = 158 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 : 929136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929136 -200.30677 -200.30677 25.747256 -51.279242 -15.369136 143.89014 -200.30677 0 929200 -200.30952 -200.30952 4.330917 5.9473283 2.1374512 4.9079715 -200.30952 0 929300 -200.30958 -200.30958 -0.8613587 -0.77036505 -0.94694175 -0.8667693 -200.30958 0 929400 -200.30959 -200.30959 -0.0025492524 0.87743968 -0.48707322 -0.39801422 -200.30959 0 929500 -200.30959 -200.30959 0.050382145 -0.042303161 0.22883072 -0.035381126 -200.30959 0 929600 -200.30959 -200.30959 -0.16347073 -0.18535268 -0.048922148 -0.25613735 -200.30959 0 929700 -200.30959 -200.30959 0.00049437605 -0.025419767 0.021771238 0.0051316576 -200.30959 0 929800 -200.30959 -200.30959 -0.00021074638 0.00022452354 -0.00033536806 -0.00052139462 -200.30959 0 929900 -200.30959 -200.30959 5.5753986e-06 1.1019963e-05 9.5118372e-06 -3.8056046e-06 -200.30959 0 930000 -200.30959 -200.30959 3.7648269e-09 3.392614e-09 1.9316799e-09 5.9701869e-09 -200.30959 0 930052 -200.30959 -200.30959 -8.5644433e-10 -5.7309705e-10 2.287585e-09 -4.283821e-09 -200.30959 0 Loop time of 14.8883 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 = -200.306769729 -200.309592624 -200.309592624 Force two-norm initial, final = 0.632234 3.6693e-11 Force max component initial, final = 0.583168 1.73576e-11 Final line search alpha, max atom move = 1 1.73576e-11 Iterations, force evaluations = 916 1831 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.565 | 13.565 | 13.565 | 0.0 | 91.11 Neigh | 0.50263 | 0.50263 | 0.50263 | 0.0 | 3.38 Comm | 0.32127 | 0.32127 | 0.32127 | 0.0 | 2.16 Output | 0.00054312 | 0.00054312 | 0.00054312 | 0.0 | 0.00 Modify | 0.0019197 | 0.0019197 | 0.0019197 | 0.0 | 0.01 Other | | 0.4971 | | | 3.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74986 ave 74986 max 74986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74986 Ave neighs/atom = 646.431 Neighbor list builds = 124 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 930052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930052 -200.29414 -200.29414 5.2461339 -0.79085605 -13.04146 29.570718 -200.29414 0 930100 -200.29425 -200.29425 0.015182439 -0.43115518 0.39231192 0.084390569 -200.29425 0 930200 -200.29426 -200.29426 0.10153763 -0.052203746 0.0034907559 0.35332587 -200.29426 0 930300 -200.29426 -200.29426 0.13649299 0.40190329 0.1641101 -0.15653441 -200.29426 0 930400 -200.29426 -200.29426 -0.0098427472 -0.036783867 -0.017388198 0.024643823 -200.29426 0 930500 -200.29426 -200.29426 -0.0067740908 -0.026269233 -0.021235066 0.027182027 -200.29426 0 930600 -200.29426 -200.29426 0.00017078787 -0.00035133176 -0.00015305439 0.0010167497 -200.29426 0 930700 -200.29426 -200.29426 2.8836544e-05 0.000169487 4.9841832e-05 -0.0001328192 -200.29426 0 930753 -200.29426 -200.29426 -8.2447275e-07 -1.2862342e-05 0.00010846583 -9.8076911e-05 -200.29426 0 Loop time of 11.0529 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 = -200.294135453 -200.294256309 -200.294256309 Force two-norm initial, final = 0.133036 1.10185e-06 Force max component initial, final = 0.119877 4.39758e-07 Final line search alpha, max atom move = 1 4.39758e-07 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.364 | 10.364 | 10.364 | 0.0 | 93.76 Neigh | 0.11887 | 0.11887 | 0.11887 | 0.0 | 1.08 Comm | 0.16381 | 0.16381 | 0.16381 | 0.0 | 1.48 Output | 0.00039697 | 0.00039697 | 0.00039697 | 0.0 | 0.00 Modify | 0.0014668 | 0.0014668 | 0.0014668 | 0.0 | 0.01 Other | | 0.4047 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75022 ave 75022 max 75022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75022 Ave neighs/atom = 646.741 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 930753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930753 -200.21902 -200.21902 25.68615 -53.626143 -13.743523 144.42812 -200.21902 0 930800 -200.22155 -200.22155 -1.6580288 -2.5195379 -4.1528493 1.6983007 -200.22155 0 930900 -200.22176 -200.22176 1.3482188 1.9621774 -0.10007292 2.1825519 -200.22176 0 931000 -200.22176 -200.22176 0.29677501 0.4501331 0.23416967 0.20602226 -200.22176 0 931100 -200.22176 -200.22176 0.19092053 -0.20874695 0.094406576 0.68710198 -200.22176 0 931200 -200.22176 -200.22176 -0.35423599 -0.3678508 -0.12699458 -0.56786259 -200.22176 0 931300 -200.22176 -200.22176 -0.03508886 0.028672058 -0.067296464 -0.066642175 -200.22176 0 931400 -200.22176 -200.22176 -0.11753957 -0.15374076 0.0077972259 -0.20667518 -200.22176 0 931500 -200.22176 -200.22176 -0.0088739378 -0.0083574187 -0.037273146 0.019008751 -200.22176 0 931600 -200.22176 -200.22176 0.0013857873 0.001071335 -0.0011824992 0.0042685261 -200.22176 0 931700 -200.22176 -200.22176 -0.0026608084 -0.0062557314 -0.0029469329 0.001220239 -200.22176 0 931725 -200.22176 -200.22176 0.00064177586 0.0015549176 0.0031188913 -0.0027484813 -200.22176 0 Loop time of 15.8088 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 = -200.21902307 -200.221761463 -200.221761463 Force two-norm initial, final = 0.636846 1.83792e-05 Force max component initial, final = 0.585531 1.2647e-05 Final line search alpha, max atom move = 1 1.2647e-05 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.304 | 14.304 | 14.304 | 0.0 | 90.48 Neigh | 0.63257 | 0.63257 | 0.63257 | 0.0 | 4.00 Comm | 0.26354 | 0.26354 | 0.26354 | 0.0 | 1.67 Output | 0.00055289 | 0.00055289 | 0.00055289 | 0.0 | 0.00 Modify | 0.0020144 | 0.0020144 | 0.0020144 | 0.0 | 0.01 Other | | 0.6063 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74894 ave 74894 max 74894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74894 Ave neighs/atom = 645.638 Neighbor list builds = 139 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 931725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931725 -200.15285 -200.15285 23.605594 -52.87156 -10.332114 134.02045 -200.15285 0 931800 -200.15501 -200.15501 2.4206011 0.44287648 4.3882621 2.4306646 -200.15501 0 931900 -200.15512 -200.15512 -1.4521135 -4.0610905 -0.9981653 0.70291516 -200.15512 0 932000 -200.15516 -200.15516 -0.50235739 -0.79977037 -0.12497048 -0.58233132 -200.15516 0 932100 -200.15516 -200.15516 -0.2687625 -0.019808433 -0.46955058 -0.31692848 -200.15516 0 932200 -200.15516 -200.15516 -0.013519754 0.019491327 -0.017949483 -0.042101107 -200.15516 0 932300 -200.15516 -200.15516 0.0091180581 -0.0055135951 0.057923809 -0.02505604 -200.15516 0 932400 -200.15516 -200.15516 0.0080894074 -0.0069472114 0.0090233484 0.022192085 -200.15516 0 932500 -200.15516 -200.15516 0.014705924 0.033565553 -0.0026665506 0.013218769 -200.15516 0 932600 -200.15516 -200.15516 -0.0017068324 -0.0029990602 -0.0013828588 -0.00073857811 -200.15516 0 932700 -200.15516 -200.15516 -0.00024667248 0.0014552975 0.0014508423 -0.0036461572 -200.15516 0 932800 -200.15516 -200.15516 -0.00033086477 -0.00072875109 -0.0012142939 0.00095045063 -200.15516 0 932900 -200.15516 -200.15516 5.4561288e-07 0.0017711701 -0.001326976 -0.00044255724 -200.15516 0 933000 -200.15516 -200.15516 0.00046716352 0.00073410242 0.00058970633 7.7681819e-05 -200.15516 0 933100 -200.15516 -200.15516 0.00053036699 0.00095917874 0.00099670579 -0.00036478357 -200.15516 0 933200 -200.15516 -200.15516 0.00013548648 0.00047919651 0.00047730091 -0.00055003797 -200.15516 0 933300 -200.15516 -200.15516 -0.0003539683 -0.00026091799 -0.00028733359 -0.0005136533 -200.15516 0 933400 -200.15516 -200.15516 7.4461406e-05 7.7279051e-05 7.5874181e-05 7.0230985e-05 -200.15516 0 933500 -200.15516 -200.15516 -1.9810373e-06 -2.0153644e-06 -2.1277282e-06 -1.8000192e-06 -200.15516 0 933600 -200.15516 -200.15516 -7.12918e-09 -3.4837832e-08 -6.5599051e-08 7.9049343e-08 -200.15516 0 933700 -200.15516 -200.15516 3.6705301e-09 8.3496733e-09 1.1034072e-09 1.5585097e-09 -200.15516 0 933800 -200.15516 -200.15516 -2.5838439e-10 -3.2781962e-10 -4.7789364e-10 3.0560084e-11 -200.15516 0 933828 -200.15516 -200.15516 1.4621322e-10 2.776884e-10 4.1269452e-10 -2.5174328e-10 -200.15516 0 Loop time of 33.6339 on 1 procs for 2103 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.152851024 -200.15515762 -200.15515762 Force two-norm initial, final = 0.594615 2.88258e-12 Force max component initial, final = 0.543481 1.67387e-12 Final line search alpha, max atom move = 1 1.67387e-12 Iterations, force evaluations = 2103 4206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.964 | 30.964 | 30.964 | 0.0 | 92.06 Neigh | 0.75173 | 0.75173 | 0.75173 | 0.0 | 2.24 Comm | 0.57678 | 0.57678 | 0.57678 | 0.0 | 1.71 Output | 0.001231 | 0.001231 | 0.001231 | 0.0 | 0.00 Modify | 0.012625 | 0.012625 | 0.012625 | 0.0 | 0.04 Other | | 1.327 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74842 ave 74842 max 74842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74842 Ave neighs/atom = 645.19 Neighbor list builds = 188 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 933828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933828 -200.09479 -200.09479 21.04439 -48.602456 -7.4219499 119.15758 -200.09479 0 933900 -200.09653 -200.09653 -1.9200125 1.9380308 2.1577587 -9.855827 -200.09653 0 934000 -200.09657 -200.09657 0.46394199 0.088371151 1.1986787 0.10477615 -200.09657 0 934100 -200.09658 -200.09658 -0.058414833 -0.012095171 -0.10530797 -0.057841363 -200.09658 0 934200 -200.09658 -200.09658 0.01144222 0.016319404 0.020954847 -0.0029475893 -200.09658 0 934300 -200.09658 -200.09658 -0.0015840057 -0.0019853519 -0.0029625985 0.00019593329 -200.09658 0 934400 -200.09658 -200.09658 0.00021080455 0.00084467485 0.00046574572 -0.00067800692 -200.09658 0 934500 -200.09658 -200.09658 -9.1614132e-06 -0.00055129388 -5.7627644e-06 0.00052957241 -200.09658 0 934600 -200.09658 -200.09658 -2.5898654e-05 -1.7367605e-05 -2.9902836e-05 -3.0425521e-05 -200.09658 0 934700 -200.09658 -200.09658 -1.9534798e-06 -2.2247757e-06 -2.3785689e-08 -3.611878e-06 -200.09658 0 934800 -200.09658 -200.09658 -1.3823022e-08 -3.5464253e-09 5.4570994e-09 -4.3379741e-08 -200.09658 0 934900 -200.09658 -200.09658 -1.1505717e-08 -6.5456895e-08 8.581026e-08 -5.4870514e-08 -200.09658 0 934914 -200.09658 -200.09658 -1.5432326e-09 -2.5937246e-09 8.5119428e-09 -1.0547916e-08 -200.09658 0 Loop time of 17.3548 on 1 procs for 1086 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.094789001 -200.096575484 -200.096575484 Force two-norm initial, final = 0.530554 6.04612e-11 Force max component initial, final = 0.483329 4.27782e-11 Final line search alpha, max atom move = 1 4.27782e-11 Iterations, force evaluations = 1086 2171 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.964 | 15.964 | 15.964 | 0.0 | 91.99 Neigh | 0.4111 | 0.4111 | 0.4111 | 0.0 | 2.37 Comm | 0.24974 | 0.24974 | 0.24974 | 0.0 | 1.44 Output | 0.00062323 | 0.00062323 | 0.00062323 | 0.0 | 0.00 Modify | 0.0022857 | 0.0022857 | 0.0022857 | 0.0 | 0.01 Other | | 0.727 | | | 4.19 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: 74766 ave 74766 max 74766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74766 Ave neighs/atom = 644.534 Neighbor list builds = 100 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 934914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934914 -200.04637 -200.04637 17.447896 -42.025737 -5.373333 99.742759 -200.04637 0 935000 -200.04759 -200.04759 -2.1505483 -1.6350626 -3.0039487 -1.8126338 -200.04759 0 935100 -200.0476 -200.0476 -0.3864684 -0.16308084 -0.46893328 -0.5273911 -200.0476 0 935200 -200.04761 -200.04761 -0.34563549 -0.45677115 0.26049028 -0.84062559 -200.04761 0 935300 -200.04761 -200.04761 -0.033083401 -0.76941012 0.90050059 -0.23034067 -200.04761 0 935400 -200.04761 -200.04761 0.11529591 0.080789576 0.022178838 0.24291932 -200.04761 0 935500 -200.04761 -200.04761 0.022781065 0.028704581 0.01570545 0.023933165 -200.04761 0 935600 -200.04761 -200.04761 0.0014172739 0.0039031492 0.0033848417 -0.0030361691 -200.04761 0 935700 -200.04761 -200.04761 -0.0027625401 -0.0013788966 -0.00027134874 -0.006637375 -200.04761 0 935800 -200.04761 -200.04761 2.0720901e-06 -7.3169718e-05 2.2037407e-05 5.7348582e-05 -200.04761 0 935838 -200.04761 -200.04761 -5.6333692e-07 -2.7247463e-05 9.5526522e-06 1.60048e-05 -200.04761 0 Loop time of 14.8199 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 = -200.046368966 -200.047613054 -200.047613054 Force two-norm initial, final = 0.446049 1.38815e-07 Force max component initial, final = 0.404669 1.10588e-07 Final line search alpha, max atom move = 1 1.10588e-07 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.468 | 13.468 | 13.468 | 0.0 | 90.88 Neigh | 0.42234 | 0.42234 | 0.42234 | 0.0 | 2.85 Comm | 0.31307 | 0.31307 | 0.31307 | 0.0 | 2.11 Output | 0.00051427 | 0.00051427 | 0.00051427 | 0.0 | 0.00 Modify | 0.0019088 | 0.0019088 | 0.0019088 | 0.0 | 0.01 Other | | 0.6141 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74742 ave 74742 max 74742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74742 Ave neighs/atom = 644.328 Neighbor list builds = 88 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 935838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935838 -200.00867 -200.00867 13.677527 -33.451217 -3.6397182 78.123518 -200.00867 0 935900 -200.00937 -200.00937 0.81368075 2.0365093 5.6957141 -5.2911811 -200.00937 0 936000 -200.00942 -200.00942 2.8913392 0.58579103 -0.14739083 8.2356173 -200.00942 0 936100 -200.00942 -200.00942 -0.01442373 0.072991214 0.025817186 -0.14207959 -200.00942 0 936200 -200.00942 -200.00942 -0.17463755 -0.23673433 0.047038526 -0.33421684 -200.00942 0 936300 -200.00942 -200.00942 0.00095905895 -0.021953433 -0.06003929 0.0848699 -200.00942 0 936400 -200.00942 -200.00942 0.068586152 0.062793181 0.062028679 0.080936597 -200.00942 0 936500 -200.00942 -200.00942 -0.056180359 -0.085928765 -0.085177703 0.0025653894 -200.00942 0 936600 -200.00942 -200.00942 0.0099847032 -0.0059276041 -0.034669703 0.070551417 -200.00942 0 936700 -200.00942 -200.00942 0.0063661211 0.0061114493 0.0052681541 0.0077187597 -200.00942 0 936800 -200.00942 -200.00942 0.0015142871 0.001237716 0.00058125166 0.0027238937 -200.00942 0 936900 -200.00942 -200.00942 -2.0690651e-06 1.2892815e-05 3.7671397e-05 -5.6771407e-05 -200.00942 0 937000 -200.00942 -200.00942 8.7562262e-06 7.6819239e-06 2.3444728e-05 -4.857973e-06 -200.00942 0 937100 -200.00942 -200.00942 1.8994319e-06 3.905634e-07 4.5124845e-06 7.9524778e-07 -200.00942 0 937200 -200.00942 -200.00942 1.4032383e-08 2.2061679e-08 2.6075211e-08 -6.0397396e-09 -200.00942 0 937300 -200.00942 -200.00942 1.6742493e-10 5.0051307e-10 1.2323169e-09 -1.2305552e-09 -200.00942 0 937400 -200.00942 -200.00942 1.2120726e-10 -1.4864068e-10 -7.387859e-11 5.8614104e-10 -200.00942 0 937438 -200.00942 -200.00942 1.4768314e-10 2.3697276e-10 -1.7482311e-10 3.8089976e-10 -200.00942 0 Loop time of 25.4919 on 1 procs for 1600 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.008666009 -200.009423183 -200.009423183 Force two-norm initial, final = 0.350113 2.13117e-12 Force max component initial, final = 0.317018 1.54552e-12 Final line search alpha, max atom move = 1 1.54552e-12 Iterations, force evaluations = 1600 3199 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.469 | 23.469 | 23.469 | 0.0 | 92.06 Neigh | 0.46933 | 0.46933 | 0.46933 | 0.0 | 1.84 Comm | 0.4364 | 0.4364 | 0.4364 | 0.0 | 1.71 Output | 0.00094581 | 0.00094581 | 0.00094581 | 0.0 | 0.00 Modify | 0.0033865 | 0.0033865 | 0.0033865 | 0.0 | 0.01 Other | | 1.113 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74694 ave 74694 max 74694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74694 Ave neighs/atom = 643.914 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 : 937438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937438 -199.98243 -199.98243 9.514695 -23.76496 -2.0450518 54.354097 -199.98243 0 937500 -199.98277 -199.98277 0.37817919 -0.84033319 1.1530707 0.82180011 -199.98277 0 937600 -199.9828 -199.9828 -0.51805383 -0.64375709 -0.74218361 -0.16822079 -199.9828 0 937700 -199.9828 -199.9828 0.15458833 -0.030637524 0.52280675 -0.028404249 -199.9828 0 937800 -199.9828 -199.9828 -0.05501773 -0.02657141 -0.082101083 -0.056380696 -199.9828 0 937900 -199.9828 -199.9828 -0.0078259648 -0.016269551 -0.019923524 0.01271518 -199.9828 0 938000 -199.9828 -199.9828 0.012963458 0.051331032 0.034043981 -0.046484638 -199.9828 0 938100 -199.9828 -199.9828 0.00019657823 0.00099692936 0.0014777769 -0.0018849716 -199.9828 0 938200 -199.9828 -199.9828 0.00027841505 0.00011889607 0.00037078799 0.00034556109 -199.9828 0 938300 -199.9828 -199.9828 -5.4776695e-06 1.6305221e-06 -3.1496305e-06 -1.49139e-05 -199.9828 0 938400 -199.9828 -199.9828 -2.8451887e-07 -8.2389949e-08 -1.1104899e-06 3.3932328e-07 -199.9828 0 938500 -199.9828 -199.9828 4.183157e-07 3.8213628e-07 4.6526916e-07 4.0754165e-07 -199.9828 0 938600 -199.9828 -199.9828 -1.162273e-08 -1.3569582e-08 2.6421462e-08 -4.772007e-08 -199.9828 0 938700 -199.9828 -199.9828 5.1594656e-10 -3.3724034e-10 1.1446337e-09 7.4044632e-10 -199.9828 0 938800 -199.9828 -199.9828 2.2358889e-10 -1.1791118e-09 8.7676503e-10 9.7311348e-10 -199.9828 0 938858 -199.9828 -199.9828 -6.7492131e-10 -9.4423312e-10 -6.6917032e-10 -4.113605e-10 -199.9828 0 Loop time of 22.5615 on 1 procs for 1420 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -199.982433802 -199.982802938 -199.982802938 Force two-norm initial, final = 0.244342 5.15162e-12 Force max component initial, final = 0.220596 3.83295e-12 Final line search alpha, max atom move = 1 3.83295e-12 Iterations, force evaluations = 1420 2839 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.889 | 20.889 | 20.889 | 0.0 | 92.59 Neigh | 0.44296 | 0.44296 | 0.44296 | 0.0 | 1.96 Comm | 0.31763 | 0.31763 | 0.31763 | 0.0 | 1.41 Output | 0.0008707 | 0.0008707 | 0.0008707 | 0.0 | 0.00 Modify | 0.015139 | 0.015139 | 0.015139 | 0.0 | 0.07 Other | | 0.8959 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74642 ave 74642 max 74642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74642 Ave neighs/atom = 643.466 Neighbor list builds = 90 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 938858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938858 -199.96815 -199.96815 5.2287521 -12.895024 -1.1484477 29.729728 -199.96815 0 938900 -199.96825 -199.96825 -2.4698868 -4.4327654 -4.8703883 1.8934933 -199.96825 0 939000 -199.96826 -199.96826 0.073323302 -0.18890868 0.24336871 0.16550989 -199.96826 0 939100 -199.96826 -199.96826 0.026409175 0.17121356 0.13066918 -0.22265521 -199.96826 0 939200 -199.96826 -199.96826 0.0068741476 0.0069956301 0.082845248 -0.069218435 -199.96826 0 939300 -199.96826 -199.96826 0.0031152311 0.11164009 -0.20741562 0.10512123 -199.96826 0 939400 -199.96826 -199.96826 -0.02410442 -0.022887031 0.015181667 -0.064607895 -199.96826 0 939500 -199.96826 -199.96826 -0.013686398 0.0035639579 -0.066055044 0.021431894 -199.96826 0 939600 -199.96826 -199.96826 0.0039010859 0.0080822018 -0.0012286731 0.0048497289 -199.96826 0 939700 -199.96826 -199.96826 0.0015961305 -0.0022298037 0.005453419 0.0015647762 -199.96826 0 939800 -199.96826 -199.96826 -0.0003903896 0.0055740734 -0.0023607071 -0.0043845351 -199.96826 0 939900 -199.96826 -199.96826 -0.00063005237 -0.0014475051 0.00012397473 -0.00056662674 -199.96826 0 940000 -199.96826 -199.96826 -2.9206642e-05 -0.0013966668 0.00011080986 0.001198237 -199.96826 0 940055 -199.96826 -199.96826 -0.0011623552 -0.00094194912 7.2024468e-06 -0.0025523189 -199.96826 0 Loop time of 18.7468 on 1 procs for 1197 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -199.968147282 -199.968261523 -199.968261523 Force two-norm initial, final = 0.133552 1.29634e-05 Force max component initial, final = 0.120671 1.03594e-05 Final line search alpha, max atom move = 1 1.03594e-05 Iterations, force evaluations = 1197 2394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.496 | 17.496 | 17.496 | 0.0 | 93.33 Neigh | 0.12684 | 0.12684 | 0.12684 | 0.0 | 0.68 Comm | 0.24018 | 0.24018 | 0.24018 | 0.0 | 1.28 Output | 0.00068641 | 0.00068641 | 0.00068641 | 0.0 | 0.00 Modify | 0.014755 | 0.014755 | 0.014755 | 0.0 | 0.08 Other | | 0.8683 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74630 ave 74630 max 74630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74630 Ave neighs/atom = 643.362 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 : 940055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940055 -199.96605 -199.96605 0.63707819 -2.1558234 -0.18070651 4.2477645 -199.96605 0 940100 -199.96605 -199.96605 -0.092062103 -0.12614698 0.031471818 -0.18151115 -199.96605 0 940200 -199.96605 -199.96605 -0.036702127 -0.1734386 0.19669484 -0.13336262 -199.96605 0 940300 -199.96605 -199.96605 0.1052607 0.23087705 0.096738162 -0.011833099 -199.96605 0 940400 -199.96605 -199.96605 0.037424516 0.024091637 0.0062684778 0.081913433 -199.96605 0 940500 -199.96605 -199.96605 -0.013756053 0.0066861516 0.034203494 -0.082157805 -199.96605 0 940600 -199.96605 -199.96605 -0.0050466521 -0.0093911004 -0.0085994364 0.0028505806 -199.96605 0 940700 -199.96605 -199.96605 -0.01632561 -0.026957014 -0.022781974 0.00076215704 -199.96605 0 940800 -199.96605 -199.96605 -0.0030608032 -0.0014988833 -0.0012546326 -0.0064288936 -199.96605 0 940900 -199.96605 -199.96605 -0.0019293783 0.00070029469 0.0006495227 -0.0071379523 -199.96605 0 941000 -199.96605 -199.96605 -0.00038951171 -0.0045208581 -0.0045737464 0.0079260694 -199.96605 0 941100 -199.96605 -199.96605 0.0003070158 2.5735267e-05 0.00025398803 0.00064132412 -199.96605 0 941131 -199.96605 -199.96605 -0.00022280449 -0.00018544581 -0.00026290815 -0.00022005953 -199.96605 0 Loop time of 16.8248 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 = -199.966045925 -199.966054476 -199.966054476 Force two-norm initial, final = 0.0203231 1.922e-06 Force max component initial, final = 0.0172424 1.0672e-06 Final line search alpha, max atom move = 1 1.0672e-06 Iterations, force evaluations = 1076 2152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.943 | 15.943 | 15.943 | 0.0 | 94.76 Neigh | 0.011482 | 0.011482 | 0.011482 | 0.0 | 0.07 Comm | 0.23685 | 0.23685 | 0.23685 | 0.0 | 1.41 Output | 0.00064325 | 0.00064325 | 0.00064325 | 0.0 | 0.00 Modify | 0.0022547 | 0.0022547 | 0.0022547 | 0.0 | 0.01 Other | | 0.6306 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74634 ave 74634 max 74634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74634 Ave neighs/atom = 643.397 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 941131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941131 -199.97617 -199.97617 -3.602992 8.9307928 0.82689521 -20.566664 -199.97617 0 941200 -199.97622 -199.97622 0.5090753 1.3035646 0.23167888 -0.0080175976 -199.97622 0 941300 -199.97623 -199.97623 -0.048292385 -0.24743896 -0.21190226 0.31446406 -199.97623 0 941400 -199.97623 -199.97623 -0.012518246 0.027589521 -0.0028223397 -0.06232192 -199.97623 0 941500 -199.97623 -199.97623 -0.011797728 -0.011450977 -0.021629909 -0.0023122979 -199.97623 0 941600 -199.97623 -199.97623 -0.03301282 0.068478099 -0.05299609 -0.11452047 -199.97623 0 941700 -199.97623 -199.97623 0.019446865 0.034566098 -0.025179348 0.048953846 -199.97623 0 941800 -199.97623 -199.97623 -0.0029200334 -0.017210678 -0.0049519837 0.013402562 -199.97623 0 941900 -199.97623 -199.97623 -0.02302752 -0.031577785 -0.03206386 -0.0054409138 -199.97623 0 941960 -199.97623 -199.97623 0.0075779056 0.0077986446 0.0080025573 0.006932515 -199.97623 0 Loop time of 13.073 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 = -199.976168747 -199.976227196 -199.976227196 Force two-norm initial, final = 0.0924815 5.70986e-05 Force max component initial, final = 0.0834844 3.24831e-05 Final line search alpha, max atom move = 1 3.24831e-05 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.303 | 12.303 | 12.303 | 0.0 | 94.11 Neigh | 0.17599 | 0.17599 | 0.17599 | 0.0 | 1.35 Comm | 0.16501 | 0.16501 | 0.16501 | 0.0 | 1.26 Output | 0.00046444 | 0.00046444 | 0.00046444 | 0.0 | 0.00 Modify | 0.014012 | 0.014012 | 0.014012 | 0.0 | 0.11 Other | | 0.4145 | | | 3.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74598 ave 74598 max 74598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74598 Ave neighs/atom = 643.086 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 : 941960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941960 -199.99834 -199.99834 -7.7664579 19.449093 1.7259825 -44.474449 -199.99834 0 942000 -199.99857 -199.99857 2.5197188 4.2133115 8.1389262 -4.7930812 -199.99857 0 942100 -199.99859 -199.99859 -0.12329501 -0.16150064 -0.32672494 0.11834055 -199.99859 0 942200 -199.9986 -199.9986 0.23946828 0.35089073 0.3173789 0.050135202 -199.9986 0 942300 -199.9986 -199.9986 -0.069129962 -0.1426721 -0.0090089118 -0.055708876 -199.9986 0 942400 -199.9986 -199.9986 0.0092361145 0.0030639288 -0.030704936 0.055349351 -199.9986 0 942500 -199.9986 -199.9986 -0.025677872 -0.02155541 -0.0219719 -0.033506304 -199.9986 0 942600 -199.9986 -199.9986 -0.0050581153 -0.012798421 -0.024281634 0.021905709 -199.9986 0 942666 -199.9986 -199.9986 9.3156939e-07 -2.5555646e-05 2.3856301e-05 4.4940537e-06 -199.9986 0 Loop time of 11.379 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -199.998338056 -199.998595572 -199.998595572 Force two-norm initial, final = 0.2 1.13412e-06 Force max component initial, final = 0.180523 2.04707e-07 Final line search alpha, max atom move = 0.5 1.02354e-07 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.502 | 10.502 | 10.502 | 0.0 | 92.30 Neigh | 0.26723 | 0.26723 | 0.26723 | 0.0 | 2.35 Comm | 0.16471 | 0.16471 | 0.16471 | 0.0 | 1.45 Output | 0.00041604 | 0.00041604 | 0.00041604 | 0.0 | 0.00 Modify | 0.0015023 | 0.0015023 | 0.0015023 | 0.0 | 0.01 Other | | 0.4427 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74638 ave 74638 max 74638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74638 Ave neighs/atom = 643.431 Neighbor list builds = 66 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 : 942666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942666 -200.03217 -200.03217 -11.82761 29.062978 3.0959158 -67.641723 -200.03217 0 942700 -200.03271 -200.03271 -0.029253335 1.4835254 -1.2327322 -0.33855319 -200.03271 0 942800 -200.03275 -200.03275 1.2544846 0.72351485 -1.0505502 4.0904891 -200.03275 0 942900 -200.03276 -200.03276 -0.41137427 -0.1564892 -1.1444245 0.066790887 -200.03276 0 943000 -200.03276 -200.03276 0.021991971 -0.23942366 0.11311504 0.19228453 -200.03276 0 943100 -200.03276 -200.03276 -0.0042544046 -0.016831641 -0.028527662 0.032596088 -200.03276 0 943200 -200.03276 -200.03276 0.021422412 -0.00063742715 0.010119661 0.054785003 -200.03276 0 943300 -200.03276 -200.03276 -0.017453804 -0.023486748 -0.024324056 -0.0045506092 -200.03276 0 943400 -200.03276 -200.03276 -0.0031717998 -0.0037389762 -0.005351556 -0.00042486732 -200.03276 0 943500 -200.03276 -200.03276 0.0050539585 0.0089559861 0.0093195083 -0.003113619 -200.03276 0 943600 -200.03276 -200.03276 0.00073688235 0.00063118984 0.00086498757 0.00071446965 -200.03276 0 943700 -200.03276 -200.03276 1.2875294e-05 4.6659615e-06 -0.00013850626 0.00017246618 -200.03276 0 943800 -200.03276 -200.03276 -5.7637589e-05 -7.4897469e-05 -7.7066891e-05 -2.0948406e-05 -200.03276 0 943900 -200.03276 -200.03276 -2.4814117e-06 -2.1305678e-05 -3.0366472e-05 4.4227915e-05 -200.03276 0 944000 -200.03276 -200.03276 3.4605285e-05 1.4884719e-05 4.7639805e-06 8.4167155e-05 -200.03276 0 944059 -200.03276 -200.03276 2.364577e-05 0.00010548004 3.5957506e-05 -7.0500241e-05 -200.03276 0 Loop time of 22.3135 on 1 procs for 1393 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.032167472 -200.032758402 -200.032758402 Force two-norm initial, final = 0.303319 5.91156e-07 Force max component initial, final = 0.274535 4.27998e-07 Final line search alpha, max atom move = 1 4.27998e-07 Iterations, force evaluations = 1393 2785 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.65 | 20.65 | 20.65 | 0.0 | 92.54 Neigh | 0.47869 | 0.47869 | 0.47869 | 0.0 | 2.15 Comm | 0.37044 | 0.37044 | 0.37044 | 0.0 | 1.66 Output | 0.00079226 | 0.00079226 | 0.00079226 | 0.0 | 0.00 Modify | 0.015151 | 0.015151 | 0.015151 | 0.0 | 0.07 Other | | 0.7985 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74682 ave 74682 max 74682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74682 Ave neighs/atom = 643.81 Neighbor list builds = 114 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 944059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944059 -200.077 -200.077 -15.528623 37.372537 4.5656701 -88.524078 -200.077 0 944100 -200.07795 -200.07795 2.715393 -0.10968246 1.8008416 6.4550199 -200.07795 0 944200 -200.07802 -200.07802 0.11745767 -0.31855759 -0.30788988 0.97882049 -200.07802 0 944300 -200.07802 -200.07802 -0.18579213 -0.27937215 -0.20862091 -0.069383338 -200.07802 0 944400 -200.07802 -200.07802 -0.10001156 0.02659951 0.18910464 -0.51573882 -200.07802 0 944500 -200.07802 -200.07802 -0.019288429 -0.025314304 -0.0011664385 -0.031384545 -200.07802 0 944600 -200.07802 -200.07802 0.0038207352 0.0050827142 0.0079510627 -0.0015715714 -200.07802 0 944700 -200.07802 -200.07802 0.00018625071 -0.00087736431 -0.00054414789 0.0019802643 -200.07802 0 944800 -200.07802 -200.07802 2.6241592e-06 -2.8418654e-05 -4.5805968e-05 8.2097099e-05 -200.07802 0 944900 -200.07802 -200.07802 4.679727e-08 3.9539825e-08 -2.632641e-09 1.0348463e-07 -200.07802 0 944935 -200.07802 -200.07802 -1.4007163e-08 -7.9994743e-08 -9.763825e-08 1.356115e-07 -200.07802 0 Loop time of 14.2034 on 1 procs for 876 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.076997097 -200.078024721 -200.078024721 Force two-norm initial, final = 0.395993 7.52917e-10 Force max component initial, final = 0.359244 5.50389e-10 Final line search alpha, max atom move = 1 5.50389e-10 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.887 | 12.887 | 12.887 | 0.0 | 90.73 Neigh | 0.47233 | 0.47233 | 0.47233 | 0.0 | 3.33 Comm | 0.23348 | 0.23348 | 0.23348 | 0.0 | 1.64 Output | 0.00052452 | 0.00052452 | 0.00052452 | 0.0 | 0.00 Modify | 0.0018277 | 0.0018277 | 0.0018277 | 0.0 | 0.01 Other | | 0.6086 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74726 ave 74726 max 74726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74726 Ave neighs/atom = 644.19 Neighbor list builds = 110 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 : 944935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944935 -200.13184 -200.13184 -18.585258 44.339083 6.7056307 -106.80049 -200.13184 0 945000 -200.13333 -200.13333 -0.10361314 0.17886174 -0.2811889 -0.20851224 -200.13333 0 945100 -200.13337 -200.13337 -0.548232 -0.11378446 -0.76694492 -0.76396663 -200.13337 0 945200 -200.13337 -200.13337 0.086817332 -0.0027871041 0.2752814 -0.012042305 -200.13337 0 945300 -200.13337 -200.13337 0.19406398 0.048351782 0.28821506 0.24562509 -200.13337 0 945400 -200.13337 -200.13337 -0.013138606 -0.015772069 -0.056069908 0.032426159 -200.13337 0 945500 -200.13337 -200.13337 0.018319746 0.066199322 -0.019765898 0.0085258134 -200.13337 0 945600 -200.13337 -200.13337 -0.037396175 -0.041283113 -0.045739912 -0.0251655 -200.13337 0 945700 -200.13337 -200.13337 0.018578198 0.042342739 0.017764527 -0.0043726731 -200.13337 0 945800 -200.13337 -200.13337 -0.0054764504 -0.0050120648 -0.0039636045 -0.0074536818 -200.13337 0 945900 -200.13337 -200.13337 -4.267348e-05 0.00016401214 -6.6101653e-05 -0.00022593092 -200.13337 0 946000 -200.13337 -200.13337 2.8334686e-06 -1.351057e-05 4.3323898e-05 -2.1312922e-05 -200.13337 0 946100 -200.13337 -200.13337 4.7219355e-06 4.3707458e-05 1.4554221e-06 -3.0997073e-05 -200.13337 0 946191 -200.13337 -200.13337 -8.4653798e-07 -9.7851182e-06 6.6753973e-06 5.7010701e-07 -200.13337 0 Loop time of 19.8552 on 1 procs for 1256 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.131840629 -200.133367014 -200.133367014 Force two-norm initial, final = 0.476819 7.82621e-08 Force max component initial, final = 0.433334 3.96857e-08 Final line search alpha, max atom move = 1 3.96857e-08 Iterations, force evaluations = 1256 2511 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.477 | 18.477 | 18.477 | 0.0 | 93.06 Neigh | 0.22731 | 0.22731 | 0.22731 | 0.0 | 1.14 Comm | 0.27456 | 0.27456 | 0.27456 | 0.0 | 1.38 Output | 0.00068283 | 0.00068283 | 0.00068283 | 0.0 | 0.00 Modify | 0.023127 | 0.023127 | 0.023127 | 0.0 | 0.12 Other | | 0.853 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74794 ave 74794 max 74794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74794 Ave neighs/atom = 644.776 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 : 946191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946191 -200.19532 -200.19532 -21.267742 48.845684 9.1066714 -121.75558 -200.19532 0 946200 -200.19667 -200.19667 -10.676367 2.0205626 -34.162019 0.11235552 -200.19667 0 946300 -200.19735 -200.19735 -0.94572146 -2.411329 0.06543572 -0.49127112 -200.19735 0 946400 -200.19735 -200.19735 0.0028728334 0.013346337 -0.023592104 0.018864267 -200.19735 0 946500 -200.19735 -200.19735 0.048629308 0.042592319 0.044882062 0.058413542 -200.19735 0 946600 -200.19735 -200.19735 -0.020047555 -0.0060162143 -0.031198593 -0.022927857 -200.19735 0 946700 -200.19735 -200.19735 0.0029986633 0.0028811614 0.0058510987 0.00026372977 -200.19735 0 946800 -200.19735 -200.19735 -0.0016925512 -0.0057669354 -0.00028766596 0.00097694787 -200.19735 0 946900 -200.19735 -200.19735 -0.038224857 -0.02489443 -0.059478401 -0.03030174 -200.19735 0 947000 -200.19735 -200.19735 8.1741986e-06 -2.4946738e-05 -4.8375512e-05 9.7844846e-05 -200.19735 0 947100 -200.19735 -200.19735 1.3184254e-08 1.16737e-07 1.8019745e-07 -2.5738168e-07 -200.19735 0 947200 -200.19735 -200.19735 1.0659421e-09 -4.5441973e-09 6.4075059e-09 1.3345178e-09 -200.19735 0 947300 -200.19735 -200.19735 -1.0528158e-09 -1.8392028e-11 -3.0719483e-09 -6.8107098e-11 -200.19735 0 947400 -200.19735 -200.19735 1.8888205e-10 6.5257483e-11 4.5211663e-10 4.9272041e-11 -200.19735 0 947425 -200.19735 -200.19735 -6.5815767e-11 8.6818491e-10 7.3011623e-10 -1.7957484e-09 -200.19735 0 Loop time of 19.5821 on 1 procs for 1234 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.19532219 -200.197354751 -200.197354751 Force two-norm initial, final = 0.541369 8.66137e-12 Force max component initial, final = 0.493907 7.28579e-12 Final line search alpha, max atom move = 1 7.28579e-12 Iterations, force evaluations = 1234 2468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.105 | 18.105 | 18.105 | 0.0 | 92.46 Neigh | 0.34876 | 0.34876 | 0.34876 | 0.0 | 1.78 Comm | 0.36749 | 0.36749 | 0.36749 | 0.0 | 1.88 Output | 0.00075793 | 0.00075793 | 0.00075793 | 0.0 | 0.00 Modify | 0.0026307 | 0.0026307 | 0.0026307 | 0.0 | 0.01 Other | | 0.7575 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74826 ave 74826 max 74826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74826 Ave neighs/atom = 645.052 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 : 947425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947425 -200.26557 -200.26557 -23.215864 50.717636 12.10717 -132.4724 -200.26557 0 947500 -200.26798 -200.26798 -9.1612089 -8.0371233 -11.917337 -7.5291668 -200.26798 0 947600 -200.26804 -200.26804 -1.2138868 -0.62668853 -1.1836621 -1.8313097 -200.26804 0 947700 -200.26804 -200.26804 -0.12541049 -0.0096352047 0.45780517 -0.82440143 -200.26804 0 947800 -200.26805 -200.26805 0.57581949 1.2611629 -0.14724914 0.61354469 -200.26805 0 947900 -200.26805 -200.26805 0.010059797 -0.015527232 0.053895838 -0.0081892144 -200.26805 0 948000 -200.26805 -200.26805 0.020941393 0.030968711 0.0075502215 0.024305247 -200.26805 0 948100 -200.26805 -200.26805 -0.03920802 -0.0013213661 -0.06098805 -0.055314645 -200.26805 0 948200 -200.26805 -200.26805 -0.010723997 -0.014313453 -0.00038836928 -0.017470169 -200.26805 0 948300 -200.26805 -200.26805 -0.003547401 -0.0043518654 -0.0025016011 -0.0037887365 -200.26805 0 948400 -200.26805 -200.26805 0.0002247881 0.0014618553 0.00045949877 -0.0012469898 -200.26805 0 948459 -200.26805 -200.26805 2.5638906e-06 -4.3053091e-06 -5.2620638e-06 1.7259045e-05 -200.26805 0 Loop time of 17.1843 on 1 procs for 1034 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.265571988 -200.268047604 -200.268047604 Force two-norm initial, final = 0.586161 1.70864e-07 Force max component initial, final = 0.537253 7.00097e-08 Final line search alpha, max atom move = 1 7.00097e-08 Iterations, force evaluations = 1034 2068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.27 | 15.27 | 15.27 | 0.0 | 88.86 Neigh | 0.91749 | 0.91749 | 0.91749 | 0.0 | 5.34 Comm | 0.36028 | 0.36028 | 0.36028 | 0.0 | 2.10 Output | 0.00059938 | 0.00059938 | 0.00059938 | 0.0 | 0.00 Modify | 0.022617 | 0.022617 | 0.022617 | 0.0 | 0.13 Other | | 0.6129 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9374 ave 9374 max 9374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74954 ave 74954 max 74954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74954 Ave neighs/atom = 646.155 Neighbor list builds = 206 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 948459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948459 -200.34017 -200.34017 -24.763853 49.075895 15.493052 -138.86051 -200.34017 0 948500 -200.34269 -200.34269 -1.5533931 -4.9276759 -0.25908714 0.52658375 -200.34269 0 948600 -200.34293 -200.34293 3.1899425 2.2380713 2.0425075 5.2892487 -200.34293 0 948700 -200.34294 -200.34294 0.70785845 1.1657736 0.7944196 0.16338217 -200.34294 0 948800 -200.34294 -200.34294 0.48732671 0.49531562 0.36583287 0.60083162 -200.34294 0 948900 -200.34294 -200.34294 -0.14247787 -0.1125855 -0.10103931 -0.21380882 -200.34294 0 949000 -200.34295 -200.34295 -0.094841702 -0.24930546 -0.067840489 0.03262084 -200.34295 0 949100 -200.34295 -200.34295 -0.002293798 -0.0011309574 -0.021848238 0.016097801 -200.34295 0 949200 -200.34295 -200.34295 -0.012196669 -0.013170379 -0.012429401 -0.010990228 -200.34295 0 949300 -200.34295 -200.34295 -0.00038256124 -0.00099025723 -0.0027192355 0.002561809 -200.34295 0 949400 -200.34295 -200.34295 -0.00046635095 -2.0605834e-06 -0.00044615715 -0.00095083512 -200.34295 0 949500 -200.34295 -200.34295 8.3795576e-05 0.00010827967 8.5956876e-05 5.7150179e-05 -200.34295 0 949534 -200.34295 -200.34295 7.9994517e-09 2.4600855e-08 1.6600101e-08 -1.72026e-08 -200.34295 0 Loop time of 17.7226 on 1 procs for 1075 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.340168456 -200.342945274 -200.342945274 Force two-norm initial, final = 0.609792 9.98201e-09 Force max component initial, final = 0.563014 1.87612e-09 Final line search alpha, max atom move = 0.5 9.38059e-10 Iterations, force evaluations = 1075 2150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.938 | 15.938 | 15.938 | 0.0 | 89.93 Neigh | 0.84112 | 0.84112 | 0.84112 | 0.0 | 4.75 Comm | 0.35316 | 0.35316 | 0.35316 | 0.0 | 1.99 Output | 0.00062609 | 0.00062609 | 0.00062609 | 0.0 | 0.00 Modify | 0.0022798 | 0.0022798 | 0.0022798 | 0.0 | 0.01 Other | | 0.5875 | | | 3.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75030 ave 75030 max 75030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75030 Ave neighs/atom = 646.81 Neighbor list builds = 182 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 949534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949534 -200.41606 -200.41606 -24.847169 44.329436 19.799 -138.66994 -200.41606 0 949600 -200.41877 -200.41877 10.33963 23.140709 12.145008 -4.2668288 -200.41877 0 949700 -200.41892 -200.41892 0.15660148 0.46030693 0.29838951 -0.28889199 -200.41892 0 949800 -200.41892 -200.41892 0.2512324 0.22997523 0.13731794 0.38640404 -200.41892 0 949900 -200.41892 -200.41892 -0.14500366 -0.23921109 -0.46598672 0.27018683 -200.41892 0 950000 -200.41892 -200.41892 0.005376902 -0.07085757 0.055585013 0.031403263 -200.41892 0 950100 -200.41892 -200.41892 -0.0036931815 8.737879e-05 -0.0055662653 -0.0056006581 -200.41892 0 950200 -200.41892 -200.41892 -0.00066879255 -0.0024577224 -0.00041274704 0.00086409183 -200.41892 0 950300 -200.41892 -200.41892 -1.9103526e-06 -4.6630565e-07 -2.4776092e-06 -2.7871429e-06 -200.41892 0 950400 -200.41892 -200.41892 1.8059084e-06 -1.7662685e-06 3.4411837e-06 3.7428099e-06 -200.41892 0 950500 -200.41892 -200.41892 1.929207e-06 1.4926108e-06 1.2809808e-06 3.0140293e-06 -200.41892 0 950600 -200.41892 -200.41892 1.0110161e-07 2.1511643e-07 2.1856398e-07 -1.3037559e-07 -200.41892 0 950700 -200.41892 -200.41892 -3.1585258e-10 9.5024122e-10 -1.4205003e-09 -4.7729867e-10 -200.41892 0 950800 -200.41892 -200.41892 -2.8765994e-10 -4.5807099e-10 -2.7160342e-10 -1.3330542e-10 -200.41892 0 950900 -200.41892 -200.41892 2.5902784e-10 1.4937909e-09 1.3740117e-10 -8.5410856e-10 -200.41892 0 950922 -200.41892 -200.41892 -1.2748509e-09 -1.6744677e-09 -1.5052976e-09 -6.4478733e-10 -200.41892 0 Loop time of 22.261 on 1 procs for 1388 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.416062284 -200.418919927 -200.418919927 Force two-norm initial, final = 0.605135 1.05455e-11 Force max component initial, final = 0.562091 6.78376e-12 Final line search alpha, max atom move = 1 6.78376e-12 Iterations, force evaluations = 1388 2775 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.575 | 20.575 | 20.575 | 0.0 | 92.43 Neigh | 0.46215 | 0.46215 | 0.46215 | 0.0 | 2.08 Comm | 0.33487 | 0.33487 | 0.33487 | 0.0 | 1.50 Output | 0.00079966 | 0.00079966 | 0.00079966 | 0.0 | 0.00 Modify | 0.0029233 | 0.0029233 | 0.0029233 | 0.0 | 0.01 Other | | 0.885 | | | 3.98 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: 74902 ave 74902 max 74902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74902 Ave neighs/atom = 645.707 Neighbor list builds = 107 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 : 950922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950922 -200.48965 -200.48965 -23.826862 35.675972 24.755041 -131.9116 -200.48965 0 951000 -200.49211 -200.49211 3.9779869 2.4042282 13.6537 -4.1239671 -200.49211 0 951100 -200.49227 -200.49227 -0.072977492 -2.4177526 -0.42070613 2.6195263 -200.49227 0 951200 -200.49232 -200.49232 1.1265276 1.2009889 -0.87988641 3.0584802 -200.49232 0 951300 -200.49232 -200.49232 0.32544789 0.42264748 0.30359092 0.25010527 -200.49232 0 951400 -200.49232 -200.49232 0.027851776 0.057863357 0.016268526 0.0094234464 -200.49232 0 951500 -200.49232 -200.49232 0.042171535 0.0023647522 -0.013452074 0.13760193 -200.49232 0 951600 -200.49232 -200.49232 0.012558826 0.0086849688 0.0043053168 0.024686194 -200.49232 0 951700 -200.49232 -200.49232 0.00068978477 0.00069331305 0.00099128706 0.00038475419 -200.49232 0 951800 -200.49232 -200.49232 0.00016199515 8.0027844e-05 0.00034940954 5.6548062e-05 -200.49232 0 951855 -200.49232 -200.49232 1.4738594e-05 0.00026402457 -0.00036763449 0.0001478257 -200.49232 0 Loop time of 15.6579 on 1 procs for 933 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.489651285 -200.492320323 -200.492320323 Force two-norm initial, final = 0.572163 2.09235e-06 Force max component initial, final = 0.534556 1.48939e-06 Final line search alpha, max atom move = 1 1.48939e-06 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.783 | 13.783 | 13.783 | 0.0 | 88.02 Neigh | 0.97603 | 0.97603 | 0.97603 | 0.0 | 6.23 Comm | 0.2528 | 0.2528 | 0.2528 | 0.0 | 1.61 Output | 0.00050592 | 0.00050592 | 0.00050592 | 0.0 | 0.00 Modify | 0.0019603 | 0.0019603 | 0.0019603 | 0.0 | 0.01 Other | | 0.6439 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74878 ave 74878 max 74878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74878 Ave neighs/atom = 645.5 Neighbor list builds = 220 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 951855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951855 -200.55694 -200.55694 -21.517816 23.517418 30.151746 -118.22261 -200.55694 0 951900 -200.55893 -200.55893 2.8860228 3.484512 1.6567211 3.5168354 -200.55893 0 952000 -200.55912 -200.55912 -0.90556118 -2.7469667 -2.3955218 2.4258049 -200.55912 0 952100 -200.55915 -200.55915 -0.041382624 0.79115019 -0.71955628 -0.19574178 -200.55915 0 952200 -200.55915 -200.55915 0.3057616 -0.50910145 0.62292567 0.80346057 -200.55915 0 952300 -200.55915 -200.55915 0.10399673 0.27526991 -0.13414463 0.17086492 -200.55915 0 952400 -200.55915 -200.55915 -0.0097188941 -0.13337598 0.047517045 0.056702254 -200.55915 0 952500 -200.55915 -200.55915 0.050176906 0.078219611 0.13430507 -0.061993968 -200.55915 0 952600 -200.55916 -200.55916 0.010662674 0.026399562 0.0037275545 0.0018609069 -200.55916 0 952700 -200.55916 -200.55916 0.0019022167 0.001926056 0.0031226895 0.00065790456 -200.55916 0 952800 -200.55916 -200.55916 0.00058872124 0.00043503356 -0.00052391323 0.0018550434 -200.55916 0 952900 -200.55916 -200.55916 4.6497303e-05 0.00010761272 0.00020620408 -0.00017432489 -200.55916 0 953000 -200.55916 -200.55916 5.0614719e-05 3.8125424e-05 3.6310957e-05 7.7407775e-05 -200.55916 0 953100 -200.55916 -200.55916 1.7558011e-06 1.9117105e-06 1.8903544e-06 1.4653384e-06 -200.55916 0 953200 -200.55916 -200.55916 1.1707056e-06 2.237729e-06 2.440979e-06 -1.1665911e-06 -200.55916 0 953296 -200.55916 -200.55916 -4.0163607e-09 -2.4991353e-08 4.7839164e-08 -3.4896894e-08 -200.55916 0 Loop time of 23.5528 on 1 procs for 1441 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.556935175 -200.559155045 -200.559155045 Force two-norm initial, final = 0.512061 1.43893e-09 Force max component initial, final = 0.478968 3.2128e-10 Final line search alpha, max atom move = 0.5 1.6064e-10 Iterations, force evaluations = 1441 2881 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.254 | 21.254 | 21.254 | 0.0 | 90.24 Neigh | 0.8944 | 0.8944 | 0.8944 | 0.0 | 3.80 Comm | 0.43599 | 0.43599 | 0.43599 | 0.0 | 1.85 Output | 0.00078726 | 0.00078726 | 0.00078726 | 0.0 | 0.00 Modify | 0.0030987 | 0.0030987 | 0.0030987 | 0.0 | 0.01 Other | | 0.9643 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74922 ave 74922 max 74922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74922 Ave neighs/atom = 645.879 Neighbor list builds = 200 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 : 953296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953296 -200.61394 -200.61394 -18.023551 8.40531 36.302658 -98.77862 -200.61394 0 953300 -200.61482 -200.61482 68.941605 96.77546 59.90962 50.139736 -200.61482 0 953400 -200.61543 -200.61543 -5.881807 -4.4576399 -6.4758561 -6.7119251 -200.61543 0 953500 -200.6155 -200.6155 -2.5416477 -1.7604208 -1.5875981 -4.2769243 -200.6155 0 953600 -200.61553 -200.61553 -1.4956711 -2.0407019 -1.1262557 -1.3200556 -200.61553 0 953700 -200.61554 -200.61554 -0.50072437 -0.24496976 -0.92728109 -0.32992227 -200.61554 0 953800 -200.61554 -200.61554 -0.054637038 0.0069029498 -0.22134344 0.050529381 -200.61554 0 953900 -200.61554 -200.61554 -0.11934683 -0.17833412 -0.075868737 -0.10383764 -200.61554 0 954000 -200.61554 -200.61554 0.0095352273 0.0049973832 -0.13454317 0.15815147 -200.61554 0 954100 -200.61554 -200.61554 -1.8769671e-05 7.7107289e-05 7.9244015e-05 -0.00021266032 -200.61554 0 954200 -200.61554 -200.61554 -1.8558509e-06 -1.7999266e-06 -1.6973387e-06 -2.0702873e-06 -200.61554 0 954300 -200.61554 -200.61554 -2.3611354e-09 -6.758147e-08 3.1388601e-08 2.9109463e-08 -200.61554 0 954400 -200.61554 -200.61554 -5.2434392e-09 -4.7937834e-09 -5.8891481e-09 -5.0473861e-09 -200.61554 0 954500 -200.61554 -200.61554 1.1109534e-09 1.6448415e-09 5.2133339e-09 -3.525315e-09 -200.61554 0 954600 -200.61554 -200.61554 -2.6951455e-10 1.0751766e-09 -1.9526278e-09 6.8907523e-11 -200.61554 0 954651 -200.61554 -200.61554 8.5059169e-11 1.6064392e-10 2.68836e-10 -1.7430242e-10 -200.61554 0 Loop time of 23.1953 on 1 procs for 1355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.613944945 -200.615536994 -200.615536994 Force two-norm initial, final = 0.434897 1.82458e-12 Force max component initial, final = 0.400108 1.08859e-12 Final line search alpha, max atom move = 1 1.08859e-12 Iterations, force evaluations = 1355 2710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.048 | 20.048 | 20.048 | 0.0 | 86.43 Neigh | 1.8148 | 1.8148 | 1.8148 | 0.0 | 7.82 Comm | 0.38802 | 0.38802 | 0.38802 | 0.0 | 1.67 Output | 0.00082207 | 0.00082207 | 0.00082207 | 0.0 | 0.00 Modify | 0.0028439 | 0.0028439 | 0.0028439 | 0.0 | 0.01 Other | | 0.9407 | | | 4.06 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: 74906 ave 74906 max 74906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74906 Ave neighs/atom = 645.741 Neighbor list builds = 407 Dangerous builds = 314 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 954651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954651 -200.65733 -200.65733 -13.606549 -8.7076849 42.152569 -74.26453 -200.65733 0 954700 -200.65821 -200.65821 -1.7433526 -2.1796084 0.74957325 -3.8000226 -200.65821 0 954800 -200.65826 -200.65826 0.039759441 0.30301315 -0.041511766 -0.14222306 -200.65826 0 954900 -200.65826 -200.65826 -0.040090959 -0.089875762 0.19638845 -0.22678556 -200.65826 0 955000 -200.65826 -200.65826 -0.20086082 -0.11690561 -0.48152974 -0.0041471148 -200.65826 0 955100 -200.65826 -200.65826 -0.012490626 0.01683566 -0.021916023 -0.032391516 -200.65826 0 955200 -200.65826 -200.65826 0.0030471989 0.0019862883 0.0051698571 0.0019854512 -200.65826 0 955252 -200.65826 -200.65826 -0.00021427415 -0.0015821218 0.0013226121 -0.00038331281 -200.65826 0 Loop time of 9.69562 on 1 procs for 601 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.657328545 -200.658261277 -200.658261277 Force two-norm initial, final = 0.352803 8.52069e-06 Force max component initial, final = 0.300762 6.40681e-06 Final line search alpha, max atom move = 1 6.40681e-06 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8911 | 8.8911 | 8.8911 | 0.0 | 91.70 Neigh | 0.26854 | 0.26854 | 0.26854 | 0.0 | 2.77 Comm | 0.19 | 0.19 | 0.19 | 0.0 | 1.96 Output | 0.00039554 | 0.00039554 | 0.00039554 | 0.0 | 0.00 Modify | 0.0013077 | 0.0013077 | 0.0013077 | 0.0 | 0.01 Other | | 0.3443 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74922 ave 74922 max 74922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74922 Ave neighs/atom = 645.879 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 : 955252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955252 -200.685 -200.685 -8.7010985 -25.908334 46.86987 -47.06483 -200.685 0 955300 -200.68539 -200.68539 0.64866425 0.6489571 0.7386793 0.55835635 -200.68539 0 955400 -200.68541 -200.68541 0.10294896 -0.11938967 0.31884874 0.10938781 -200.68541 0 955500 -200.68541 -200.68541 -0.076678915 -0.030239128 0.052398634 -0.25219625 -200.68541 0 955600 -200.68541 -200.68541 0.034455472 0.12198011 -0.10070168 0.08208798 -200.68541 0 955700 -200.68541 -200.68541 0.0054684713 0.00038967773 0.079983763 -0.063968027 -200.68541 0 955800 -200.68541 -200.68541 -0.016042022 0.012783175 0.049325119 -0.11023436 -200.68541 0 955900 -200.68541 -200.68541 -0.032837392 -0.0017433293 0.02432736 -0.12109621 -200.68541 0 956000 -200.68541 -200.68541 0.0037690336 0.0045493751 0.0055720407 0.0011856851 -200.68541 0 956100 -200.68541 -200.68541 -0.0025848085 -0.0025512401 -0.0045524657 -0.00065071966 -200.68541 0 956200 -200.68541 -200.68541 0.0018104 0.0012622952 0.0016680021 0.0025009026 -200.68541 0 956300 -200.68541 -200.68541 0.00024725251 -5.5096216e-05 -0.00018345135 0.00098030509 -200.68541 0 956343 -200.68541 -200.68541 -0.0015294696 -0.00088524722 -0.00095129609 -0.0027518655 -200.68541 0 Loop time of 17.4848 on 1 procs for 1091 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.684999321 -200.685409524 -200.685409524 Force two-norm initial, final = 0.291279 1.24508e-05 Force max component initial, final = 0.190583 1.11447e-05 Final line search alpha, max atom move = 1 1.11447e-05 Iterations, force evaluations = 1091 2182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.208 | 16.208 | 16.208 | 0.0 | 92.70 Neigh | 0.33611 | 0.33611 | 0.33611 | 0.0 | 1.92 Comm | 0.30514 | 0.30514 | 0.30514 | 0.0 | 1.75 Output | 0.00062108 | 0.00062108 | 0.00062108 | 0.0 | 0.00 Modify | 0.0023179 | 0.0023179 | 0.0023179 | 0.0 | 0.01 Other | | 0.6327 | | | 3.62 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: 74870 ave 74870 max 74870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74870 Ave neighs/atom = 645.431 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 : 956343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956343 -200.69661 -200.69661 -3.6811638 -41.971594 50.427992 -19.499889 -200.69661 0 956400 -200.69673 -200.69673 -0.76622988 -1.5365626 -1.1068051 0.34467806 -200.69673 0 956500 -200.69673 -200.69673 -0.4008832 0.29213564 -0.90725257 -0.58753266 -200.69673 0 956600 -200.69673 -200.69673 -0.019567306 -0.012960371 -0.01044489 -0.035296656 -200.69673 0 956700 -200.69673 -200.69673 0.00011104997 0.0016289436 -0.00017110378 -0.0011246899 -200.69673 0 956800 -200.69673 -200.69673 -9.3020712e-07 0.00017349926 -0.00016554677 -1.0743111e-05 -200.69673 0 956900 -200.69673 -200.69673 -5.5449286e-08 -8.3000492e-08 1.8991053e-07 -2.7325789e-07 -200.69673 0 956936 -200.69673 -200.69673 1.9034859e-08 -2.1946598e-07 -1.8329806e-07 4.5986862e-07 -200.69673 0 Loop time of 9.37963 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 = -200.696608968 -200.696734584 -200.696734584 Force two-norm initial, final = 0.277662 2.51128e-09 Force max component initial, final = 0.204186 1.86213e-09 Final line search alpha, max atom move = 1 1.86213e-09 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7128 | 8.7128 | 8.7128 | 0.0 | 92.89 Neigh | 0.095137 | 0.095137 | 0.095137 | 0.0 | 1.01 Comm | 0.20886 | 0.20886 | 0.20886 | 0.0 | 2.23 Output | 0.00034189 | 0.00034189 | 0.00034189 | 0.0 | 0.00 Modify | 0.0012467 | 0.0012467 | 0.0012467 | 0.0 | 0.01 Other | | 0.3613 | | | 3.85 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: 74810 ave 74810 max 74810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74810 Ave neighs/atom = 644.914 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 : 956936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956936 -200.69362 -200.69362 0.62437977 -55.305917 51.804903 5.3741529 -200.69362 0 957000 -200.69371 -200.69371 0.10890983 0.19411881 0.46167398 -0.3290633 -200.69371 0 957100 -200.69371 -200.69371 0.25299288 0.16757206 0.25442193 0.33698465 -200.69371 0 957200 -200.69371 -200.69371 -0.10911409 -0.2478359 -0.16469335 0.085186983 -200.69371 0 957300 -200.69371 -200.69371 -0.20770701 -0.22248169 -0.25534454 -0.14529479 -200.69371 0 957400 -200.69371 -200.69371 -0.097452764 -0.15233723 -0.11254554 -0.027475518 -200.69371 0 957500 -200.69371 -200.69371 -0.00076940251 -0.00060646163 -0.00099001819 -0.0007117277 -200.69371 0 957600 -200.69371 -200.69371 2.2755841e-05 0.00019980057 0.00032732994 -0.00045886298 -200.69371 0 957640 -200.69371 -200.69371 5.261632e-06 -9.0001767e-05 3.4244261e-05 7.1542401e-05 -200.69371 0 Loop time of 11.017 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 = -200.693622732 -200.693708223 -200.693708223 Force two-norm initial, final = 0.307676 4.87857e-07 Force max component initial, final = 0.22393 3.6454e-07 Final line search alpha, max atom move = 1 3.6454e-07 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.394 | 10.394 | 10.394 | 0.0 | 94.35 Neigh | 0.032015 | 0.032015 | 0.032015 | 0.0 | 0.29 Comm | 0.15648 | 0.15648 | 0.15648 | 0.0 | 1.42 Output | 0.00042701 | 0.00042701 | 0.00042701 | 0.0 | 0.00 Modify | 0.0014751 | 0.0014751 | 0.0014751 | 0.0 | 0.01 Other | | 0.4323 | | | 3.92 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: 74810 ave 74810 max 74810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74810 Ave neighs/atom = 644.914 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 : 957640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957640 -200.67897 -200.67897 5.1570006 -63.280252 52.242061 26.509193 -200.67897 0 957700 -200.67917 -200.67917 0.69152355 1.5961691 -0.5811977 1.0595993 -200.67917 0 957800 -200.67917 -200.67917 -0.04301196 0.12024867 -0.25089705 0.0016125021 -200.67917 0 957900 -200.67917 -200.67917 -0.03755082 -0.096750957 0.028696536 -0.044598038 -200.67917 0 958000 -200.67917 -200.67917 -0.012239965 -0.0025875212 -0.014247453 -0.019884921 -200.67917 0 958100 -200.67917 -200.67917 0.0039838405 0.0025506474 0.01105236 -0.0016514857 -200.67917 0 958143 -200.67917 -200.67917 -0.0013739956 -0.0039661144 0.0069736557 -0.0071295281 -200.67917 0 Loop time of 8.01556 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 = -200.678972886 -200.679173108 -200.679173108 Force two-norm initial, final = 0.349822 4.50835e-05 Force max component initial, final = 0.256219 2.88652e-05 Final line search alpha, max atom move = 1 2.88652e-05 Iterations, force evaluations = 503 1005 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3418 | 7.3418 | 7.3418 | 0.0 | 91.59 Neigh | 0.15613 | 0.15613 | 0.15613 | 0.0 | 1.95 Comm | 0.11411 | 0.11411 | 0.11411 | 0.0 | 1.42 Output | 0.00028944 | 0.00028944 | 0.00028944 | 0.0 | 0.00 Modify | 0.0010703 | 0.0010703 | 0.0010703 | 0.0 | 0.01 Other | | 0.4022 | | | 5.02 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: 74426 ave 74426 max 74426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74426 Ave neighs/atom = 641.603 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 : 958143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958143 -200.6564 -200.6564 7.3454596 -67.318328 49.310313 40.044394 -200.6564 0 958200 -200.65673 -200.65673 0.24410407 0.56108058 -0.17995634 0.35118796 -200.65673 0 958300 -200.65674 -200.65674 0.58714641 0.42065853 0.74239048 0.59839021 -200.65674 0 958400 -200.65674 -200.65674 0.16037201 0.26300084 -0.016112828 0.23422803 -200.65674 0 958500 -200.65674 -200.65674 0.04284847 -0.046497622 0.40929832 -0.23425529 -200.65674 0 958600 -200.65674 -200.65674 -0.10545145 -0.15598735 -0.066319085 -0.094047901 -200.65674 0 958700 -200.65674 -200.65674 -0.045217557 -0.0099249734 -0.059827647 -0.065900051 -200.65674 0 958800 -200.65674 -200.65674 -0.023158647 -0.028274887 0.013597372 -0.054798427 -200.65674 0 958900 -200.65674 -200.65674 0.024829645 -0.020056427 0.02763695 0.066908411 -200.65674 0 959000 -200.65674 -200.65674 0.0035586706 0.0047352383 0.00077677241 0.005164001 -200.65674 0 959100 -200.65674 -200.65674 0.00011205901 0.00031470518 0.00015159465 -0.00013012279 -200.65674 0 959170 -200.65674 -200.65674 0.00013111329 0.00059904877 0.00023287963 -0.00043858852 -200.65674 0 Loop time of 16.4154 on 1 procs for 1027 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.656401479 -200.656744478 -200.656744478 Force two-norm initial, final = 0.376191 3.234e-06 Force max component initial, final = 0.27258 2.42675e-06 Final line search alpha, max atom move = 1 2.42675e-06 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.173 | 15.173 | 15.173 | 0.0 | 92.43 Neigh | 0.32269 | 0.32269 | 0.32269 | 0.0 | 1.97 Comm | 0.24536 | 0.24536 | 0.24536 | 0.0 | 1.49 Output | 0.00058031 | 0.00058031 | 0.00058031 | 0.0 | 0.00 Modify | 0.0021973 | 0.0021973 | 0.0021973 | 0.0 | 0.01 Other | | 0.6711 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74398 ave 74398 max 74398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74398 Ave neighs/atom = 641.362 Neighbor list builds = 73 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 959170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959170 -200.62981 -200.62981 8.8831839 -65.778642 44.889006 47.539188 -200.62981 0 959200 -200.63021 -200.63021 -0.67210646 -0.59086405 -0.10915022 -1.3163051 -200.63021 0 959300 -200.63024 -200.63024 0.4065571 0.42769039 0.36692453 0.42505636 -200.63024 0 959400 -200.63024 -200.63024 0.21470387 0.22297244 0.22757617 0.19356302 -200.63024 0 959500 -200.63024 -200.63024 -0.066246578 -0.024070817 -0.012189715 -0.1624792 -200.63024 0 959600 -200.63024 -200.63024 0.0078442303 -0.0071800968 0.011453297 0.019259491 -200.63024 0 959700 -200.63024 -200.63024 0.0031675948 0.0015889464 0.0029282305 0.0049856077 -200.63024 0 959800 -200.63024 -200.63024 -0.00015744676 -0.00052122712 -0.00022465239 0.00027353923 -200.63024 0 959877 -200.63024 -200.63024 0.0003894127 0.00036094531 0.00039206866 0.00041522412 -200.63024 0 Loop time of 11.3605 on 1 procs for 707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.62980676 -200.63023785 -200.63023785 Force two-norm initial, final = 0.377526 2.80689e-06 Force max component initial, final = 0.266362 1.6812e-06 Final line search alpha, max atom move = 1 1.6812e-06 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.528 | 10.528 | 10.528 | 0.0 | 92.67 Neigh | 0.26869 | 0.26869 | 0.26869 | 0.0 | 2.37 Comm | 0.1764 | 0.1764 | 0.1764 | 0.0 | 1.55 Output | 0.00040269 | 0.00040269 | 0.00040269 | 0.0 | 0.00 Modify | 0.0014808 | 0.0014808 | 0.0014808 | 0.0 | 0.01 Other | | 0.386 | | | 3.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74182 ave 74182 max 74182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74182 Ave neighs/atom = 639.5 Neighbor list builds = 56 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 959877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959877 -200.6028 -200.6028 8.9775605 -60.038509 38.732248 48.238942 -200.6028 0 959900 -200.60316 -200.60316 -0.016311212 2.4476068 -5.0308615 2.5343211 -200.60316 0 960000 -200.60321 -200.60321 -1.4630329 -1.2357499 -0.86145992 -2.291889 -200.60321 0 960100 -200.60322 -200.60322 -0.33700373 0.20398955 -0.22477522 -0.99022553 -200.60322 0 960200 -200.60322 -200.60322 0.25623639 0.078245749 0.045621036 0.64484239 -200.60322 0 960300 -200.60322 -200.60322 -0.076550414 -0.055563424 -0.1183447 -0.055743122 -200.60322 0 960400 -200.60322 -200.60322 -0.062011059 -0.14864307 -0.065819907 0.028429794 -200.60322 0 960492 -200.60322 -200.60322 -0.0008723215 -0.0035565722 -0.002045375 0.0029849826 -200.60322 0 Loop time of 10.5581 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 = -200.602795937 -200.603220671 -200.603220671 Force two-norm initial, final = 0.3513 3.08274e-05 Force max component initial, final = 0.243134 1.44088e-05 Final line search alpha, max atom move = 1 1.44088e-05 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0917 | 9.0917 | 9.0917 | 0.0 | 86.11 Neigh | 0.80935 | 0.80935 | 0.80935 | 0.0 | 7.67 Comm | 0.22887 | 0.22887 | 0.22887 | 0.0 | 2.17 Output | 0.00033998 | 0.00033998 | 0.00033998 | 0.0 | 0.00 Modify | 0.0094471 | 0.0094471 | 0.0094471 | 0.0 | 0.09 Other | | 0.4183 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74174 ave 74174 max 74174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74174 Ave neighs/atom = 639.431 Neighbor list builds = 190 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 : 960492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960492 -200.57838 -200.57838 7.8896191 -51.321259 31.319215 43.670901 -200.57838 0 960500 -200.57862 -200.57862 -8.5681096 13.297002 -20.680371 -18.320959 -200.57862 0 960600 -200.57871 -200.57871 -0.67068921 -2.3483527 -0.33184052 0.66812559 -200.57871 0 960700 -200.57872 -200.57872 0.024559316 -0.075669301 0.086849558 0.062497691 -200.57872 0 960800 -200.57872 -200.57872 -0.11849912 -0.042021269 -0.16839986 -0.14507623 -200.57872 0 960900 -200.57872 -200.57872 0.03784651 0.033272115 0.043283612 0.036983805 -200.57872 0 961000 -200.57872 -200.57872 0.0073568277 0.030984577 0.039188372 -0.048102466 -200.57872 0 961100 -200.57872 -200.57872 -0.012476174 -0.017344858 -0.014140891 -0.0059427719 -200.57872 0 961200 -200.57872 -200.57872 -2.5602981e-05 0.00053530302 -0.00039772815 -0.00021438381 -200.57872 0 961279 -200.57872 -200.57872 -1.5576931e-06 -4.0553602e-06 1.0558486e-06 -1.6735678e-06 -200.57872 0 Loop time of 12.7786 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 = -200.578379796 -200.578716768 -200.578716768 Force two-norm initial, final = 0.303031 1.9199e-08 Force max component initial, final = 0.207846 1.64296e-08 Final line search alpha, max atom move = 1 1.64296e-08 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.745 | 11.745 | 11.745 | 0.0 | 91.91 Neigh | 0.31275 | 0.31275 | 0.31275 | 0.0 | 2.45 Comm | 0.26161 | 0.26161 | 0.26161 | 0.0 | 2.05 Output | 0.00046945 | 0.00046945 | 0.00046945 | 0.0 | 0.00 Modify | 0.001642 | 0.001642 | 0.001642 | 0.0 | 0.01 Other | | 0.4569 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74186 ave 74186 max 74186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74186 Ave neighs/atom = 639.534 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 : 961279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961279 -200.5589 -200.5589 6.7837123 -38.771806 23.408669 35.714274 -200.5589 0 961300 -200.55907 -200.55907 -7.3018096 -12.354607 -6.79718 -2.7536419 -200.55907 0 961400 -200.55911 -200.55911 -0.12606214 -0.14090391 0.24412616 -0.48140867 -200.55911 0 961500 -200.55911 -200.55911 0.075713646 0.18977604 0.28883648 -0.25147158 -200.55911 0 961600 -200.55911 -200.55911 -0.025943327 -0.17507523 -0.10809504 0.20534029 -200.55911 0 961700 -200.55911 -200.55911 -0.011319651 -0.010454961 -0.0070706658 -0.016433325 -200.55911 0 961800 -200.55911 -200.55911 -0.0095829138 -0.018641706 -0.0017768209 -0.0083302145 -200.55911 0 961900 -200.55911 -200.55911 -0.0014940746 -0.0035023095 0.00047235505 -0.0014522692 -200.55911 0 962000 -200.55911 -200.55911 7.0457774e-05 0.00037664121 -0.00035083506 0.00018556717 -200.55911 0 962048 -200.55911 -200.55911 3.9052168e-05 -0.00029846536 -0.00060050321 0.0010161251 -200.55911 0 Loop time of 12.1919 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 = -200.558898604 -200.559112792 -200.559112792 Force two-norm initial, final = 0.235332 4.96247e-06 Force max component initial, final = 0.157033 4.11519e-06 Final line search alpha, max atom move = 1 4.11519e-06 Iterations, force evaluations = 769 1537 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.25 | 11.25 | 11.25 | 0.0 | 92.27 Neigh | 0.09174 | 0.09174 | 0.09174 | 0.0 | 0.75 Comm | 0.23565 | 0.23565 | 0.23565 | 0.0 | 1.93 Output | 0.00046802 | 0.00046802 | 0.00046802 | 0.0 | 0.00 Modify | 0.0097756 | 0.0097756 | 0.0097756 | 0.0 | 0.08 Other | | 0.6043 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74186 ave 74186 max 74186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74186 Ave neighs/atom = 639.534 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 : 962048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962048 -200.54601 -200.54601 4.3477598 -24.954408 14.653519 23.344169 -200.54601 0 962100 -200.5461 -200.5461 -1.6253494 0.4695054 -1.7161579 -3.6293958 -200.5461 0 962200 -200.54611 -200.54611 0.060188662 0.034126068 0.47742325 -0.33098333 -200.54611 0 962300 -200.54611 -200.54611 -0.017373006 0.046694056 -0.13489293 0.036079862 -200.54611 0 962400 -200.54611 -200.54611 -0.11475648 0.15468933 -0.088653395 -0.41030538 -200.54611 0 962500 -200.54611 -200.54611 0.042310172 0.0075581561 0.036888678 0.082483681 -200.54611 0 962600 -200.54611 -200.54611 -0.0053012486 -0.018314948 -0.0003684318 0.0027796344 -200.54611 0 962700 -200.54611 -200.54611 -0.0028820135 -0.0046463361 -0.0012598491 -0.0027398553 -200.54611 0 962800 -200.54611 -200.54611 1.3988747e-05 1.4361347e-05 5.8839521e-05 -3.1234626e-05 -200.54611 0 962887 -200.54611 -200.54611 -1.7877358e-10 5.473184e-09 1.3639433e-09 -7.373448e-09 -200.54611 0 Loop time of 13.2947 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 = -200.546012436 -200.546106603 -200.546106603 Force two-norm initial, final = 0.151788 5.12282e-11 Force max component initial, final = 0.101076 2.98642e-11 Final line search alpha, max atom move = 1 2.98642e-11 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.398 | 12.398 | 12.398 | 0.0 | 93.25 Neigh | 0.12783 | 0.12783 | 0.12783 | 0.0 | 0.96 Comm | 0.21596 | 0.21596 | 0.21596 | 0.0 | 1.62 Output | 0.00050831 | 0.00050831 | 0.00050831 | 0.0 | 0.00 Modify | 0.0018327 | 0.0018327 | 0.0018327 | 0.0 | 0.01 Other | | 0.551 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9394 ave 9394 max 9394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74146 ave 74146 max 74146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74146 Ave neighs/atom = 639.19 Neighbor list builds = 28 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 962887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962887 -200.54074 -200.54074 1.8114977 -10.21896 5.8711111 9.7823425 -200.54074 0 962900 -200.54075 -200.54075 -0.3138245 -0.16467286 -0.35754032 -0.41926031 -200.54075 0 963000 -200.54076 -200.54076 0.022617134 0.084376838 -0.30437695 0.28785151 -200.54076 0 963100 -200.54076 -200.54076 -0.0081087341 0.011917976 -0.12466152 0.08841734 -200.54076 0 963200 -200.54076 -200.54076 -0.022684721 -0.083895204 -0.15362788 0.16946892 -200.54076 0 963300 -200.54076 -200.54076 0.0018853258 -0.017562186 -0.027301787 0.050519951 -200.54076 0 963354 -200.54076 -200.54076 0.0066855568 0.001954586 -0.0025617482 0.020663833 -200.54076 0 Loop time of 7.42977 on 1 procs for 467 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 = -200.540739856 -200.540758023 -200.540758023 Force two-norm initial, final = 0.062602 8.81292e-05 Force max component initial, final = 0.0413929 8.36988e-05 Final line search alpha, max atom move = 1 8.36988e-05 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9527 | 6.9527 | 6.9527 | 0.0 | 93.58 Neigh | 0.09224 | 0.09224 | 0.09224 | 0.0 | 1.24 Comm | 0.092947 | 0.092947 | 0.092947 | 0.0 | 1.25 Output | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 0.00 Modify | 0.00097728 | 0.00097728 | 0.00097728 | 0.0 | 0.01 Other | | 0.2907 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74174 ave 74174 max 74174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74174 Ave neighs/atom = 639.431 Neighbor list builds = 18 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 963354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963354 -200.54345 -200.54345 -0.8798029 4.9927911 -3.017247 -4.6149527 -200.54345 0 963400 -200.54345 -200.54345 0.12621623 0.063634809 0.24157945 0.073434426 -200.54345 0 963500 -200.54345 -200.54345 0.065677848 0.20795522 0.033967579 -0.044889253 -200.54345 0 963600 -200.54346 -200.54346 0.024958035 0.054371551 -0.022498954 0.043001509 -200.54346 0 963700 -200.54346 -200.54346 -0.0078571096 -0.027825739 -0.019372905 0.023627316 -200.54346 0 963800 -200.54346 -200.54346 0.0045250356 -0.00082723564 0.0016682047 0.012734138 -200.54346 0 963808 -200.54346 -200.54346 0.0041562052 0.0075647621 0.0060392499 -0.0011353963 -200.54346 0 Loop time of 7.18915 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 = -200.54344888 -200.54345531 -200.54345531 Force two-norm initial, final = 0.030541 4.45732e-05 Force max component initial, final = 0.020224 3.06411e-05 Final line search alpha, max atom move = 1 3.06411e-05 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7661 | 6.7661 | 6.7661 | 0.0 | 94.12 Neigh | 0.051894 | 0.051894 | 0.051894 | 0.0 | 0.72 Comm | 0.12762 | 0.12762 | 0.12762 | 0.0 | 1.78 Output | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 0.00 Modify | 0.00095487 | 0.00095487 | 0.00095487 | 0.0 | 0.01 Other | | 0.2423 | | | 3.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74130 ave 74130 max 74130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74130 Ave neighs/atom = 639.052 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 : 963808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963808 -200.55394 -200.55394 -3.2622687 20.136734 -11.57706 -18.346481 -200.55394 0 963900 -200.554 -200.554 -0.87469044 -0.98410014 -0.49389457 -1.1460766 -200.554 0 964000 -200.554 -200.554 -0.024642932 -0.052468973 -0.3576288 0.33616898 -200.554 0 964100 -200.554 -200.554 -0.074849471 -0.12065208 -0.38275183 0.2788555 -200.554 0 964200 -200.554 -200.554 -0.12709039 -0.29428118 -0.08648701 -0.00050297249 -200.554 0 964300 -200.554 -200.554 -0.15979514 -0.18239934 -0.20337079 -0.093615295 -200.554 0 964400 -200.554 -200.554 -0.019490814 -0.075621752 0.030648598 -0.013499288 -200.554 0 964500 -200.554 -200.554 0.019858614 -0.034066925 0.062762661 0.030880107 -200.554 0 964600 -200.554 -200.554 0.013875948 0.01256701 -0.016372646 0.045433479 -200.554 0 964700 -200.554 -200.554 0.0010755168 -0.0040281165 -0.014500757 0.021755424 -200.554 0 964791 -200.554 -200.554 0.00035620341 0.0010053068 0.00085619302 -0.00079288953 -200.554 0 Loop time of 15.4308 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 = -200.553942349 -200.554002861 -200.554002861 Force two-norm initial, final = 0.120858 6.75265e-06 Force max component initial, final = 0.0815665 4.07158e-06 Final line search alpha, max atom move = 1 4.07158e-06 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.528 | 14.528 | 14.528 | 0.0 | 94.15 Neigh | 0.063375 | 0.063375 | 0.063375 | 0.0 | 0.41 Comm | 0.23624 | 0.23624 | 0.23624 | 0.0 | 1.53 Output | 0.00053668 | 0.00053668 | 0.00053668 | 0.0 | 0.00 Modify | 0.018434 | 0.018434 | 0.018434 | 0.0 | 0.12 Other | | 0.5844 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74134 ave 74134 max 74134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74134 Ave neighs/atom = 639.086 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 : 964791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964791 -200.5714 -200.5714 -5.9005297 33.615943 -20.303493 -31.014039 -200.5714 0 964800 -200.57151 -200.57151 1.434552 -1.4030942 8.1183065 -2.4115563 -200.57151 0 964900 -200.57156 -200.57156 -1.1390739 -1.9440015 -0.5561284 -0.91709192 -200.57156 0 965000 -200.57156 -200.57156 -0.19720399 -0.084124028 -0.34582743 -0.16166052 -200.57156 0 965100 -200.57156 -200.57156 -0.14061646 -0.09554695 -0.13772887 -0.18857356 -200.57156 0 965200 -200.57156 -200.57156 -0.0055305498 -0.0028927013 -0.01354622 -0.00015272838 -200.57156 0 965300 -200.57156 -200.57156 -0.0029504625 -0.0056242569 0.0068729145 -0.010100045 -200.57156 0 965400 -200.57156 -200.57156 -0.00030494399 -0.00037775441 -0.00026833202 -0.00026874556 -200.57156 0 965497 -200.57156 -200.57156 6.4476355e-08 6.8100501e-08 1.0075865e-07 2.4569915e-08 -200.57156 0 Loop time of 11.1961 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.571396415 -200.571563072 -200.571563072 Force two-norm initial, final = 0.204223 1.07648e-07 Force max component initial, final = 0.136162 2.0163e-08 Final line search alpha, max atom move = 0.5 1.00815e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.435 | 10.435 | 10.435 | 0.0 | 93.21 Neigh | 0.13986 | 0.13986 | 0.13986 | 0.0 | 1.25 Comm | 0.1723 | 0.1723 | 0.1723 | 0.0 | 1.54 Output | 0.00039387 | 0.00039387 | 0.00039387 | 0.0 | 0.00 Modify | 0.0015297 | 0.0015297 | 0.0015297 | 0.0 | 0.01 Other | | 0.4466 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9370 ave 9370 max 9370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74106 ave 74106 max 74106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74106 Ave neighs/atom = 638.845 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 : 965497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965497 -200.59436 -200.59436 -7.4762546 46.176987 -28.205738 -40.400013 -200.59436 0 965500 -200.59442 -200.59442 2.5293305 0.6615262 11.41565 -4.4891852 -200.59442 0 965600 -200.59464 -200.59464 -0.09274007 0.3884669 -0.93782499 0.27113788 -200.59464 0 965700 -200.59465 -200.59465 0.077917882 -0.21788952 0.36200159 0.089641576 -200.59465 0 965800 -200.59465 -200.59465 -0.012034165 -0.10717613 0.021188174 0.049885461 -200.59465 0 965900 -200.59465 -200.59465 -0.065317272 0.00030007311 -0.20321476 0.0069628764 -200.59465 0 966000 -200.59465 -200.59465 -0.016667719 0.03863599 -0.070031536 -0.01860761 -200.59465 0 966100 -200.59465 -200.59465 5.906711e-05 0.012076905 -0.0065340138 -0.0053656901 -200.59465 0 966200 -200.59465 -200.59465 -0.0015366073 0.0019617839 0.0079261853 -0.014497791 -200.59465 0 966300 -200.59465 -200.59465 -0.001668392 -0.025225274 0.012295863 0.0079242351 -200.59465 0 966400 -200.59465 -200.59465 0.0014282208 0.00079865035 -0.0046303642 0.0081163763 -200.59465 0 966500 -200.59465 -200.59465 0.0007897209 0.002286189 0.00039907513 -0.00031610143 -200.59465 0 966576 -200.59465 -200.59465 -3.545596e-10 2.9976258e-05 -4.2275876e-06 -2.5749734e-05 -200.59465 0 Loop time of 17.3326 on 1 procs for 1079 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.594359825 -200.59465005 -200.59465005 Force two-norm initial, final = 0.275443 3.13524e-07 Force max component initial, final = 0.187031 1.21374e-07 Final line search alpha, max atom move = 0.5 6.06868e-08 Iterations, force evaluations = 1079 2158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.992 | 15.992 | 15.992 | 0.0 | 92.26 Neigh | 0.42644 | 0.42644 | 0.42644 | 0.0 | 2.46 Comm | 0.33787 | 0.33787 | 0.33787 | 0.0 | 1.95 Output | 0.00063586 | 0.00063586 | 0.00063586 | 0.0 | 0.00 Modify | 0.0022588 | 0.0022588 | 0.0022588 | 0.0 | 0.01 Other | | 0.5738 | | | 3.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74094 ave 74094 max 74094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74094 Ave neighs/atom = 638.741 Neighbor list builds = 96 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 966576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966576 -200.62072 -200.62072 -8.7114299 55.760991 -35.525465 -46.369816 -200.62072 0 966600 -200.62106 -200.62106 1.1140947 1.4485643 0.3726981 1.5210217 -200.62106 0 966700 -200.62111 -200.62111 0.0010265724 -1.2940436 0.4565919 0.84053144 -200.62111 0 966800 -200.62111 -200.62111 -0.037930236 -0.0307522 -0.064266437 -0.018772071 -200.62111 0 966900 -200.62111 -200.62111 -0.085561158 -0.088411286 -0.071759389 -0.096512799 -200.62111 0 967000 -200.62111 -200.62111 -0.014897112 0.0035134483 -0.011194973 -0.03700981 -200.62111 0 967100 -200.62111 -200.62111 -0.0023140298 -0.0060369765 -0.0012856936 0.00038058069 -200.62111 0 967200 -200.62111 -200.62111 -0.0012648418 -9.0072692e-05 -0.00026586693 -0.0034385857 -200.62111 0 967222 -200.62111 -200.62111 0.00020671691 0.0039265959 -0.0024199299 -0.00088651524 -200.62111 0 Loop time of 10.3603 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 = -200.62071929 -200.621110869 -200.621110869 Force two-norm initial, final = 0.329176 2.07194e-05 Force max component initial, final = 0.225833 1.58965e-05 Final line search alpha, max atom move = 1 1.58965e-05 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5555 | 9.5555 | 9.5555 | 0.0 | 92.23 Neigh | 0.25417 | 0.25417 | 0.25417 | 0.0 | 2.45 Comm | 0.14468 | 0.14468 | 0.14468 | 0.0 | 1.40 Output | 0.00042224 | 0.00042224 | 0.00042224 | 0.0 | 0.00 Modify | 0.013616 | 0.013616 | 0.013616 | 0.0 | 0.13 Other | | 0.3919 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74130 ave 74130 max 74130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74130 Ave neighs/atom = 639.052 Neighbor list builds = 58 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 967222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967222 -200.6477 -200.6477 -8.8688964 62.363731 -41.924888 -47.045531 -200.6477 0 967300 -200.64812 -200.64812 -0.034607964 -0.9809717 0.23502676 0.64212105 -200.64812 0 967400 -200.64812 -200.64812 0.27308016 0.097416944 0.0037673975 0.71805615 -200.64812 0 967500 -200.64813 -200.64813 -0.59645045 -0.8408202 -0.52068884 -0.4278423 -200.64813 0 967600 -200.64813 -200.64813 0.026698815 0.0010326146 0.028857582 0.050206248 -200.64813 0 967700 -200.64813 -200.64813 -0.011857779 -0.0082102701 -0.052875236 0.025512169 -200.64813 0 967800 -200.64813 -200.64813 0.0051398625 0.011405781 0.02844982 -0.024436013 -200.64813 0 967900 -200.64813 -200.64813 0.01462339 0.0097408909 0.0091771413 0.024952137 -200.64813 0 968000 -200.64813 -200.64813 0.00066477017 -0.00077119297 -0.0010673408 0.0038328442 -200.64813 0 968100 -200.64813 -200.64813 -2.8202836e-06 3.4519875e-06 -8.7130636e-06 -3.1997746e-06 -200.64813 0 968200 -200.64813 -200.64813 -1.6645212e-07 -3.9666958e-08 -2.9856542e-07 -1.6112399e-07 -200.64813 0 968300 -200.64813 -200.64813 1.4896024e-09 4.2673955e-09 1.4528229e-09 -1.2514113e-09 -200.64813 0 968400 -200.64813 -200.64813 5.9665772e-09 2.3826512e-09 6.0341403e-09 9.4829399e-09 -200.64813 0 968500 -200.64813 -200.64813 -1.8173815e-09 -8.601655e-10 -5.6426888e-09 1.0507098e-09 -200.64813 0 968593 -200.64813 -200.64813 5.7085459e-10 8.1873015e-10 -1.2374985e-09 2.1313321e-09 -200.64813 0 Loop time of 21.648 on 1 procs for 1371 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.647698151 -200.648125379 -200.648125379 Force two-norm initial, final = 0.361047 1.15919e-11 Force max component initial, final = 0.252558 8.63238e-12 Final line search alpha, max atom move = 1 8.63238e-12 Iterations, force evaluations = 1371 2741 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.124 | 20.124 | 20.124 | 0.0 | 92.96 Neigh | 0.22713 | 0.22713 | 0.22713 | 0.0 | 1.05 Comm | 0.49756 | 0.49756 | 0.49756 | 0.0 | 2.30 Output | 0.00076127 | 0.00076127 | 0.00076127 | 0.0 | 0.00 Modify | 0.0029271 | 0.0029271 | 0.0029271 | 0.0 | 0.01 Other | | 0.7953 | | | 3.67 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: 74138 ave 74138 max 74138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74138 Ave neighs/atom = 639.121 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 968593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968593 -200.67193 -200.67193 -7.7935055 65.553962 -46.864876 -42.069603 -200.67193 0 968600 -200.67219 -200.67219 1.6411906 2.4847552 0.87686583 1.5619508 -200.67219 0 968700 -200.67229 -200.67229 -0.092418774 -0.67851553 0.075690111 0.32556909 -200.67229 0 968800 -200.6723 -200.6723 0.20443064 -0.27664951 0.51112056 0.37882088 -200.6723 0 968900 -200.6723 -200.6723 -0.017887913 0.094861419 -0.41014463 0.26161947 -200.6723 0 969000 -200.6723 -200.6723 0.015742105 -0.0083862081 0.057941914 -0.0023293904 -200.6723 0 969100 -200.6723 -200.6723 -0.03678128 -0.090499689 0.016778501 -0.03662265 -200.6723 0 969200 -200.6723 -200.6723 -0.049544323 0.0015828812 -0.086725774 -0.063490076 -200.6723 0 969300 -200.6723 -200.6723 0.0018658736 -0.0098390592 0.011151195 0.0042854851 -200.6723 0 969400 -200.6723 -200.6723 -0.0018177929 -0.0040474155 -4.4348066e-05 -0.0013616151 -200.6723 0 969500 -200.6723 -200.6723 -8.4778325e-06 -8.7734318e-06 -8.3888868e-06 -8.2711789e-06 -200.6723 0 969600 -200.6723 -200.6723 -1.2205731e-08 2.0013019e-07 -1.3284941e-08 -2.2346244e-07 -200.6723 0 969700 -200.6723 -200.6723 2.8941332e-08 2.1294204e-08 4.4506334e-09 6.1079159e-08 -200.6723 0 969742 -200.6723 -200.6723 -3.2122066e-09 -4.3172377e-09 -2.9904292e-09 -2.3289528e-09 -200.6723 0 Loop time of 18.2461 on 1 procs for 1149 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.671927693 -200.672298091 -200.672298091 Force two-norm initial, final = 0.369685 3.16777e-11 Force max component initial, final = 0.265459 1.74744e-11 Final line search alpha, max atom move = 1 1.74744e-11 Iterations, force evaluations = 1149 2298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.977 | 16.977 | 16.977 | 0.0 | 93.04 Neigh | 0.25494 | 0.25494 | 0.25494 | 0.0 | 1.40 Comm | 0.28297 | 0.28297 | 0.28297 | 0.0 | 1.55 Output | 0.0006969 | 0.0006969 | 0.0006969 | 0.0 | 0.00 Modify | 0.0024061 | 0.0024061 | 0.0024061 | 0.0 | 0.01 Other | | 0.7283 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74338 ave 74338 max 74338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74338 Ave neighs/atom = 640.845 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 969742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969742 -200.6896 -200.6896 -5.7381915 64.027762 -50.561154 -30.681183 -200.6896 0 969800 -200.68984 -200.68984 -1.8977604 -1.2665608 -0.87635556 -3.5503647 -200.68984 0 969900 -200.68984 -200.68984 -0.01019132 0.002579895 -0.13786998 0.10471613 -200.68984 0 970000 -200.68984 -200.68984 -0.006693076 0.032155853 0.013961433 -0.066196513 -200.68984 0 970100 -200.68984 -200.68984 0.0013650534 4.0362116e-05 0.02388958 -0.019834782 -200.68984 0 970200 -200.68984 -200.68984 0.00084256134 0.00062172153 0.0017886024 0.00011736004 -200.68984 0 970300 -200.68984 -200.68984 0.0050837805 -0.0018457374 0.00045013789 0.016646941 -200.68984 0 970400 -200.68984 -200.68984 -0.00035844071 0.00036154378 -0.0037125297 0.0022756638 -200.68984 0 970500 -200.68984 -200.68984 -0.0027155978 -0.0043820608 -0.004892061 0.0011273286 -200.68984 0 970600 -200.68984 -200.68984 0.00076595151 0.0024801943 0.0016641209 -0.0018464607 -200.68984 0 970700 -200.68984 -200.68984 -0.0017894766 -0.0039498938 -0.0026992354 0.0012806995 -200.68984 0 970800 -200.68984 -200.68984 0.00083808193 0.00084543663 0.0008406025 0.00082820666 -200.68984 0 970900 -200.68984 -200.68984 2.2236394e-05 0.00016884576 0.00042047412 -0.0005226107 -200.68984 0 971000 -200.68984 -200.68984 -3.6910954e-05 -0.00069445653 0.00058682954 -3.1058767e-06 -200.68984 0 971100 -200.68984 -200.68984 -3.8180593e-06 -1.0815131e-05 -4.3342122e-08 -5.9570527e-07 -200.68984 0 971200 -200.68984 -200.68984 1.3278145e-07 1.3809545e-06 -9.8249878e-07 -1.1137591e-10 -200.68984 0 971300 -200.68984 -200.68984 1.5280059e-09 2.5531829e-09 1.0498409e-09 9.8099376e-10 -200.68984 0 971352 -200.68984 -200.68984 -1.322251e-09 -2.8114936e-09 -4.6888554e-10 -6.8637377e-10 -200.68984 0 Loop time of 25.2799 on 1 procs for 1610 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.689601255 -200.689844516 -200.689844516 Force two-norm initial, final = 0.353826 1.26721e-11 Force max component initial, final = 0.259261 1.13792e-11 Final line search alpha, max atom move = 1 1.13792e-11 Iterations, force evaluations = 1610 3219 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.569 | 23.569 | 23.569 | 0.0 | 93.23 Neigh | 0.21913 | 0.21913 | 0.21913 | 0.0 | 0.87 Comm | 0.41491 | 0.41491 | 0.41491 | 0.0 | 1.64 Output | 0.00090265 | 0.00090265 | 0.00090265 | 0.0 | 0.00 Modify | 0.0033817 | 0.0033817 | 0.0033817 | 0.0 | 0.01 Other | | 1.073 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74714 ave 74714 max 74714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74714 Ave neighs/atom = 644.086 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 : 971352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971352 -200.69692 -200.69692 -2.0720839 58.056906 -51.886414 -12.386743 -200.69692 0 971400 -200.69703 -200.69703 -0.06286004 -0.078838302 -0.21363939 0.10389757 -200.69703 0 971500 -200.69703 -200.69703 0.29057185 0.056557687 0.61152009 0.20363778 -200.69703 0 971600 -200.69703 -200.69703 0.056542032 0.25061668 -0.095686802 0.014696218 -200.69703 0 971700 -200.69703 -200.69703 0.097518975 0.24419367 0.093970465 -0.045607206 -200.69703 0 971800 -200.69703 -200.69703 -0.0051451528 -0.010464207 -0.015139808 0.010168556 -200.69703 0 971900 -200.69703 -200.69703 -0.002281371 -0.0058054597 0.0011918217 -0.0022304748 -200.69703 0 972000 -200.69703 -200.69703 0.0083197573 0.0098710936 0.0086676274 0.0064205509 -200.69703 0 972100 -200.69703 -200.69703 0.0026224504 0.0031503291 0.0022384425 0.0024785795 -200.69703 0 972200 -200.69703 -200.69703 -3.9478688e-07 -7.1793886e-07 -9.3233551e-07 4.6591373e-07 -200.69703 0 972300 -200.69703 -200.69703 1.0546001e-07 1.033039e-07 6.5483269e-08 1.4759285e-07 -200.69703 0 972400 -200.69703 -200.69703 1.6299126e-08 1.1824461e-08 2.7068264e-08 1.0004654e-08 -200.69703 0 972441 -200.69703 -200.69703 -1.0323163e-09 -2.6014402e-09 -2.5714698e-09 2.075961e-09 -200.69703 0 Loop time of 17.0488 on 1 procs for 1089 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.696917564 -200.697028074 -200.697028074 Force two-norm initial, final = 0.319438 2.09083e-11 Force max component initial, final = 0.235073 1.05292e-11 Final line search alpha, max atom move = 1 1.05292e-11 Iterations, force evaluations = 1089 2178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.055 | 16.055 | 16.055 | 0.0 | 94.17 Neigh | 0.039205 | 0.039205 | 0.039205 | 0.0 | 0.23 Comm | 0.27594 | 0.27594 | 0.27594 | 0.0 | 1.62 Output | 0.00062323 | 0.00062323 | 0.00062323 | 0.0 | 0.00 Modify | 0.0022881 | 0.0022881 | 0.0022881 | 0.0 | 0.01 Other | | 0.6754 | | | 3.96 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: 74738 ave 74738 max 74738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74738 Ave neighs/atom = 644.293 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 : 972441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972441 -200.69059 -200.69059 2.3746481 47.430439 -51.428466 11.121971 -200.69059 0 972500 -200.69068 -200.69068 0.10900789 -0.15953253 0.37489708 0.11165912 -200.69068 0 972600 -200.69068 -200.69068 0.11380773 -0.10518333 -0.27005045 0.71665697 -200.69068 0 972700 -200.69068 -200.69068 0.0056558379 -0.26070038 0.056023457 0.22164444 -200.69068 0 972800 -200.69068 -200.69068 -0.0021741878 -0.10484855 0.085080295 0.013245691 -200.69068 0 972900 -200.69068 -200.69068 0.0042799194 0.005874069 0.002537007 0.0044286821 -200.69068 0 973000 -200.69068 -200.69068 0.00022534772 -0.00083496313 0.00013469708 0.0013763092 -200.69068 0 973100 -200.69068 -200.69068 5.1531955e-06 -2.5252112e-05 9.185126e-06 3.1526572e-05 -200.69068 0 973200 -200.69068 -200.69068 2.8582061e-06 6.6936378e-06 3.8268007e-06 -1.9458203e-06 -200.69068 0 973250 -200.69068 -200.69068 4.8801969e-07 2.5804197e-07 4.8875211e-07 7.1726499e-07 -200.69068 0 Loop time of 12.6688 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 = -200.690593406 -200.690683481 -200.690683481 Force two-norm initial, final = 0.287029 4.69639e-09 Force max component initial, final = 0.208231 2.90409e-09 Final line search alpha, max atom move = 1 2.90409e-09 Iterations, force evaluations = 809 1617 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.877 | 11.877 | 11.877 | 0.0 | 93.75 Neigh | 0.015333 | 0.015333 | 0.015333 | 0.0 | 0.12 Comm | 0.20945 | 0.20945 | 0.20945 | 0.0 | 1.65 Output | 0.0086286 | 0.0086286 | 0.0086286 | 0.0 | 0.07 Modify | 0.009845 | 0.009845 | 0.009845 | 0.0 | 0.08 Other | | 0.5488 | | | 4.33 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: 74774 ave 74774 max 74774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74774 Ave neighs/atom = 644.603 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 973250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973250 -200.66855 -200.66855 7.3433767 32.581752 -49.290877 38.739255 -200.66855 0 973300 -200.66882 -200.66882 -0.5965511 1.70771 -5.1033402 1.6059769 -200.66882 0 973400 -200.66884 -200.66884 0.97752717 0.69982325 0.33400487 1.8987534 -200.66884 0 973500 -200.66884 -200.66884 0.17793123 0.55624036 0.072404651 -0.094851311 -200.66884 0 973600 -200.66884 -200.66884 0.22393944 0.24508432 0.49955614 -0.072822132 -200.66884 0 973700 -200.66884 -200.66884 -0.069849463 -0.092395688 0.093698495 -0.21085119 -200.66884 0 973800 -200.66884 -200.66884 0.0015438498 0.0019720595 0.0010923284 0.0015671614 -200.66884 0 973900 -200.66884 -200.66884 8.2240124e-05 0.00019102124 -0.00017741537 0.00023311451 -200.66884 0 974000 -200.66884 -200.66884 -3.9253224e-06 1.481385e-05 -2.2132421e-05 -4.4573959e-06 -200.66884 0 974100 -200.66884 -200.66884 -1.6182356e-07 -1.4330648e-07 -1.2995575e-07 -2.1220845e-07 -200.66884 0 974200 -200.66884 -200.66884 -3.8477164e-08 -3.2403954e-08 2.6563891e-09 -8.5683928e-08 -200.66884 0 974300 -200.66884 -200.66884 1.2047365e-08 1.6457422e-08 8.9832357e-09 1.0701437e-08 -200.66884 0 974325 -200.66884 -200.66884 -8.6589826e-09 1.2550824e-10 -3.7638158e-08 1.1535702e-08 -200.66884 0 Loop time of 17.2319 on 1 procs for 1075 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.668548747 -200.668840884 -200.668840884 Force two-norm initial, final = 0.287878 1.59888e-10 Force max component initial, final = 0.199579 1.52451e-10 Final line search alpha, max atom move = 1 1.52451e-10 Iterations, force evaluations = 1075 2149 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.694 | 15.694 | 15.694 | 0.0 | 91.08 Neigh | 0.43745 | 0.43745 | 0.43745 | 0.0 | 2.54 Comm | 0.31796 | 0.31796 | 0.31796 | 0.0 | 1.85 Output | 0.012943 | 0.012943 | 0.012943 | 0.0 | 0.08 Modify | 0.0022573 | 0.0022573 | 0.0022573 | 0.0 | 0.01 Other | | 0.7672 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74918 ave 74918 max 74918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74918 Ave neighs/atom = 645.845 Neighbor list builds = 94 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 : 974325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974325 -200.63039 -200.63039 12.594623 15.240678 -45.244936 67.788127 -200.63039 0 974400 -200.63113 -200.63113 0.30413983 -0.27767657 0.4415046 0.74859145 -200.63113 0 974500 -200.63115 -200.63115 0.013453347 0.24334101 -0.59270523 0.38972425 -200.63115 0 974600 -200.63115 -200.63115 0.37619255 0.21214577 0.75577758 0.16065429 -200.63115 0 974700 -200.63115 -200.63115 0.02530771 -0.35189515 0.20472054 0.22309773 -200.63115 0 974800 -200.63115 -200.63115 -0.024622229 -0.029827512 -0.042431533 -0.0016076431 -200.63115 0 974900 -200.63115 -200.63115 0.0011823145 -0.0037963874 -0.012522007 0.019865339 -200.63115 0 975000 -200.63115 -200.63115 -0.015730762 -0.0043267741 -0.01386158 -0.029003933 -200.63115 0 975100 -200.63115 -200.63115 -0.00035035597 -0.00029653035 -0.00026140262 -0.00049313492 -200.63115 0 975200 -200.63115 -200.63115 -4.3008198e-06 -3.5558899e-06 -3.5360864e-06 -5.8104832e-06 -200.63115 0 975300 -200.63115 -200.63115 -5.0998313e-07 -6.2154424e-06 -2.6770795e-06 7.3625726e-06 -200.63115 0 975400 -200.63115 -200.63115 2.216068e-09 4.2479497e-09 3.1221387e-09 -7.2188428e-10 -200.63115 0 975500 -200.63115 -200.63115 -8.174517e-09 6.6075557e-09 -1.9282081e-08 -1.1849025e-08 -200.63115 0 975584 -200.63115 -200.63115 1.2921709e-09 -1.805067e-10 -4.2592217e-10 4.4829416e-09 -200.63115 0 Loop time of 19.9649 on 1 procs for 1259 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.630391892 -200.63115052 -200.63115052 Force two-norm initial, final = 0.340268 1.82928e-11 Force max component initial, final = 0.274492 1.81497e-11 Final line search alpha, max atom move = 1 1.81497e-11 Iterations, force evaluations = 1259 2518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.457 | 18.457 | 18.457 | 0.0 | 92.45 Neigh | 0.30481 | 0.30481 | 0.30481 | 0.0 | 1.53 Comm | 0.2974 | 0.2974 | 0.2974 | 0.0 | 1.49 Output | 0.00068998 | 0.00068998 | 0.00068998 | 0.0 | 0.00 Modify | 0.0026257 | 0.0026257 | 0.0026257 | 0.0 | 0.01 Other | | 0.9024 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74898 ave 74898 max 74898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74898 Ave neighs/atom = 645.672 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 : 975584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975584 -200.57759 -200.57759 17.587279 -2.7261466 -39.970087 95.45807 -200.57759 0 975600 -200.57873 -200.57873 -2.1117034 0.86617658 2.5368874 -9.7381742 -200.57873 0 975700 -200.57899 -200.57899 -2.4647696 -1.8241419 -5.3256867 -0.24448023 -200.57899 0 975800 -200.57901 -200.57901 0.2105433 0.16801816 0.28730517 0.17630657 -200.57901 0 975900 -200.57901 -200.57901 0.039089397 0.13611629 0.14531329 -0.16416139 -200.57901 0 976000 -200.57901 -200.57901 -0.012923027 -0.018077604 -0.0063641183 -0.014327358 -200.57901 0 976100 -200.57901 -200.57901 0.00027428697 -0.00021407947 0.0002886816 0.00074825878 -200.57901 0 976200 -200.57901 -200.57901 0.00016255591 -8.8585301e-05 0.00069022465 -0.00011397163 -200.57901 0 976300 -200.57901 -200.57901 4.3665297e-06 4.5785674e-06 4.5393558e-06 3.9816659e-06 -200.57901 0 976400 -200.57901 -200.57901 2.9059629e-08 3.084186e-08 8.7906744e-09 4.7546353e-08 -200.57901 0 976417 -200.57901 -200.57901 -6.3538933e-09 -2.625217e-08 3.4618118e-08 -2.7427628e-08 -200.57901 0 Loop time of 13.5266 on 1 procs for 833 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.577590242 -200.579009639 -200.579009639 Force two-norm initial, final = 0.426284 2.09238e-10 Force max component initial, final = 0.386577 1.40239e-10 Final line search alpha, max atom move = 1 1.40239e-10 Iterations, force evaluations = 833 1665 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.317 | 12.317 | 12.317 | 0.0 | 91.06 Neigh | 0.50008 | 0.50008 | 0.50008 | 0.0 | 3.70 Comm | 0.2538 | 0.2538 | 0.2538 | 0.0 | 1.88 Output | 0.00051093 | 0.00051093 | 0.00051093 | 0.0 | 0.00 Modify | 0.001729 | 0.001729 | 0.001729 | 0.0 | 0.01 Other | | 0.4531 | | | 3.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74862 ave 74862 max 74862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74862 Ave neighs/atom = 645.362 Neighbor list builds = 114 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 976417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976417 -200.51313 -200.51313 21.585261 -19.745276 -34.133642 118.6347 -200.51313 0 976500 -200.51518 -200.51518 -1.5741719 -0.84535866 3.0334508 -6.9106078 -200.51518 0 976600 -200.51524 -200.51524 0.85720612 0.73793436 1.9427069 -0.10902288 -200.51524 0 976700 -200.51525 -200.51525 -0.086386211 -0.30397265 0.088808542 -0.04399453 -200.51525 0 976800 -200.51525 -200.51525 -0.20417374 -0.45720073 -0.056825143 -0.09849535 -200.51525 0 976900 -200.51525 -200.51525 0.041748662 0.097373676 0.0231295 0.0047428087 -200.51525 0 977000 -200.51525 -200.51525 0.013694869 -0.029896535 0.023459118 0.047522024 -200.51525 0 977100 -200.51525 -200.51525 0.020826397 0.012108719 0.031370475 0.018999998 -200.51525 0 977200 -200.51525 -200.51525 1.8335832e-05 -0.0024022314 0.00026268852 0.0021945504 -200.51525 0 977300 -200.51525 -200.51525 -3.9843159e-07 -5.1246791e-07 -6.1635392e-07 -6.6472936e-08 -200.51525 0 977400 -200.51525 -200.51525 -1.4279296e-08 -5.746305e-07 8.5414709e-07 -3.2235447e-07 -200.51525 0 977500 -200.51525 -200.51525 -3.1702817e-08 -3.5267923e-08 -2.6021327e-08 -3.3819201e-08 -200.51525 0 977569 -200.51525 -200.51525 7.2848225e-09 7.9136619e-09 1.0483035e-08 3.4577709e-09 -200.51525 0 Loop time of 18.5147 on 1 procs for 1152 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.513134841 -200.515249335 -200.515249335 Force two-norm initial, final = 0.515237 5.95894e-11 Force max component initial, final = 0.480509 4.24725e-11 Final line search alpha, max atom move = 1 4.24725e-11 Iterations, force evaluations = 1152 2304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.096 | 17.096 | 17.096 | 0.0 | 92.34 Neigh | 0.49469 | 0.49469 | 0.49469 | 0.0 | 2.67 Comm | 0.29736 | 0.29736 | 0.29736 | 0.0 | 1.61 Output | 0.00061107 | 0.00061107 | 0.00061107 | 0.0 | 0.00 Modify | 0.0024295 | 0.0024295 | 0.0024295 | 0.0 | 0.01 Other | | 0.6237 | | | 3.37 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: 74838 ave 74838 max 74838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74838 Ave neighs/atom = 645.155 Neighbor list builds = 124 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 977569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977569 -200.44093 -200.44093 24.494653 -34.177726 -28.176577 135.83826 -200.44093 0 977600 -200.44338 -200.44338 -5.3683273 9.5071553 -22.799936 -2.8122009 -200.44338 0 977700 -200.44359 -200.44359 0.28356196 -0.48243892 0.37106965 0.96205514 -200.44359 0 977800 -200.4436 -200.4436 -0.021738633 -0.42156028 0.47382241 -0.11747803 -200.4436 0 977900 -200.4436 -200.4436 0.10066653 0.15162657 0.078882513 0.071490519 -200.4436 0 978000 -200.4436 -200.4436 -0.0066917967 -0.03757336 0.057296436 -0.039798467 -200.4436 0 978100 -200.4436 -200.4436 -0.00047734215 -0.00207909 0.0082871037 -0.0076400402 -200.4436 0 978200 -200.4436 -200.4436 0.0038287019 0.0050291587 0.0045176094 0.0019393375 -200.4436 0 978300 -200.4436 -200.4436 -0.00017401921 -0.0001052286 -0.0003346499 -8.2179127e-05 -200.4436 0 978400 -200.4436 -200.4436 6.816405e-06 0.00010942657 -0.00011096474 2.1987385e-05 -200.4436 0 978423 -200.4436 -200.4436 2.7020731e-05 8.7954399e-05 9.2600026e-05 -9.9492232e-05 -200.4436 0 Loop time of 13.7899 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 = -200.440926893 -200.443597575 -200.443597575 Force two-norm initial, final = 0.588802 6.58707e-07 Force max component initial, final = 0.550297 4.02948e-07 Final line search alpha, max atom move = 1 4.02948e-07 Iterations, force evaluations = 854 1707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.586 | 12.586 | 12.586 | 0.0 | 91.27 Neigh | 0.41545 | 0.41545 | 0.41545 | 0.0 | 3.01 Comm | 0.21698 | 0.21698 | 0.21698 | 0.0 | 1.57 Output | 0.012806 | 0.012806 | 0.012806 | 0.0 | 0.09 Modify | 0.0017717 | 0.0017717 | 0.0017717 | 0.0 | 0.01 Other | | 0.5568 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9353 ave 9353 max 9353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74910 ave 74910 max 74910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74910 Ave neighs/atom = 645.776 Neighbor list builds = 102 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 978423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978423 -200.36509 -200.36509 26.433562 -44.654742 -22.500269 146.4557 -200.36509 0 978500 -200.36798 -200.36798 0.68608071 5.6376045 -0.71199656 -2.8673658 -200.36798 0 978600 -200.36805 -200.36805 -2.1225137 -2.7168548 -1.4789175 -2.1717687 -200.36805 0 978700 -200.36805 -200.36805 -0.98168043 -0.57245324 -1.1363766 -1.2362114 -200.36805 0 978800 -200.36806 -200.36806 -0.12342044 -0.15043554 -0.12207245 -0.097753344 -200.36806 0 978900 -200.36806 -200.36806 0.0014898708 -0.055318475 0.017297057 0.04249103 -200.36806 0 979000 -200.36806 -200.36806 8.4736411e-05 1.3428659e-05 0.00088777451 -0.00064699394 -200.36806 0 979100 -200.36806 -200.36806 0.0005964528 0.00056945803 0.00020405994 0.0010158404 -200.36806 0 979151 -200.36806 -200.36806 -7.849264e-08 1.0881192e-05 1.3514979e-05 -2.4631649e-05 -200.36806 0 Loop time of 12.4094 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 = -200.365087052 -200.368064784 -200.368064784 Force two-norm initial, final = 0.637493 2.87105e-07 Force max component initial, final = 0.593445 9.97827e-08 Final line search alpha, max atom move = 1 9.97827e-08 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.773 | 10.773 | 10.773 | 0.0 | 86.81 Neigh | 0.93101 | 0.93101 | 0.93101 | 0.0 | 7.50 Comm | 0.23679 | 0.23679 | 0.23679 | 0.0 | 1.91 Output | 0.00861 | 0.00861 | 0.00861 | 0.0 | 0.07 Modify | 0.0015652 | 0.0015652 | 0.0015652 | 0.0 | 0.01 Other | | 0.4586 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74862 ave 74862 max 74862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74862 Ave neighs/atom = 645.362 Neighbor list builds = 217 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 979151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979151 -200.28946 -200.28946 26.619349 -51.14943 -17.744606 148.75208 -200.28946 0 979200 -200.29232 -200.29232 -0.59682748 -17.30695 10.4941 5.0223682 -200.29232 0 979300 -200.29245 -200.29245 1.3260798 1.7755649 1.924451 0.27822357 -200.29245 0 979400 -200.29245 -200.29245 -0.44143003 -0.32021642 -0.27178797 -0.73228568 -200.29245 0 979500 -200.29245 -200.29245 -0.080691834 -0.021679477 -0.084868133 -0.13552789 -200.29245 0 979600 -200.29245 -200.29245 0.009168394 0.024173728 0.0014188442 0.0019126101 -200.29245 0 979700 -200.29245 -200.29245 -0.014357843 0.0016327161 -0.023117481 -0.021588764 -200.29245 0 979800 -200.29245 -200.29245 -0.013667917 -0.0058552474 -0.020742745 -0.014405759 -200.29245 0 979900 -200.29245 -200.29245 -2.3030236e-05 -0.00023880636 -0.00025797252 0.00042768818 -200.29245 0 980000 -200.29245 -200.29245 -6.1763531e-08 -2.0712215e-06 8.7762309e-07 1.0083078e-06 -200.29245 0 980100 -200.29245 -200.29245 -6.6790877e-09 -2.0967238e-09 -1.139926e-08 -6.5412789e-09 -200.29245 0 980200 -200.29245 -200.29245 -8.5323943e-09 -2.2045224e-08 -6.8922683e-09 3.3403095e-09 -200.29245 0 980223 -200.29245 -200.29245 -4.2998133e-10 -4.8124954e-10 -3.8467636e-10 -4.240181e-10 -200.29245 0 Loop time of 17.1672 on 1 procs for 1072 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.289461433 -200.292447648 -200.292447648 Force two-norm initial, final = 0.651908 6.45144e-12 Force max component initial, final = 0.602903 1.9516e-12 Final line search alpha, max atom move = 1 1.9516e-12 Iterations, force evaluations = 1072 2144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.761 | 15.761 | 15.761 | 0.0 | 91.81 Neigh | 0.37945 | 0.37945 | 0.37945 | 0.0 | 2.21 Comm | 0.34313 | 0.34313 | 0.34313 | 0.0 | 2.00 Output | 0.00065136 | 0.00065136 | 0.00065136 | 0.0 | 0.00 Modify | 0.010397 | 0.010397 | 0.010397 | 0.0 | 0.06 Other | | 0.6723 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74982 ave 74982 max 74982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74982 Ave neighs/atom = 646.397 Neighbor list builds = 96 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 980223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980223 -200.27991 -200.27991 4.0888902 -0.77419219 -10.705166 23.746029 -200.27991 0 980300 -200.27998 -200.27998 -0.08329598 -0.2184581 0.87285774 -0.90428758 -200.27998 0 980400 -200.27999 -200.27999 -0.068468534 0.098844018 -0.046674795 -0.25757482 -200.27999 0 980500 -200.27999 -200.27999 -0.03801053 0.20888796 -0.23573164 -0.087187907 -200.27999 0 980600 -200.27999 -200.27999 -0.06815734 -0.034972335 -0.089812737 -0.079686949 -200.27999 0 980700 -200.27999 -200.27999 0.015091661 0.014916835 0.036893984 -0.0065358354 -200.27999 0 980800 -200.27999 -200.27999 -0.0011981487 -0.0013830574 -0.0010330385 -0.0011783501 -200.27999 0 980900 -200.27999 -200.27999 4.9264084e-05 5.2135505e-07 2.0581541e-05 0.00012668935 -200.27999 0 980952 -200.27999 -200.27999 1.7197147e-08 9.4191319e-08 1.344488e-08 -5.6044757e-08 -200.27999 0 Loop time of 11.4069 on 1 procs for 729 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.279906602 -200.279985786 -200.279985786 Force two-norm initial, final = 0.107263 3.46687e-08 Force max component initial, final = 0.0962702 7.37531e-09 Final line search alpha, max atom move = 0.5 3.68765e-09 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.733 | 10.733 | 10.733 | 0.0 | 94.09 Neigh | 0.043226 | 0.043226 | 0.043226 | 0.0 | 0.38 Comm | 0.18063 | 0.18063 | 0.18063 | 0.0 | 1.58 Output | 0.00043511 | 0.00043511 | 0.00043511 | 0.0 | 0.00 Modify | 0.0015101 | 0.0015101 | 0.0015101 | 0.0 | 0.01 Other | | 0.4484 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74950 ave 74950 max 74950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74950 Ave neighs/atom = 646.121 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 : 980952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980952 -200.20349 -200.20349 26.33687 -53.229464 -15.299269 147.53934 -200.20349 0 981000 -200.20604 -200.20604 -5.7443078 1.2875014 -7.2907935 -11.229631 -200.20604 0 981100 -200.2063 -200.2063 2.1002947 1.5967618 1.678994 3.0251282 -200.2063 0 981200 -200.20632 -200.20632 -0.7543576 -0.94101431 -0.6092883 -0.71277018 -200.20632 0 981300 -200.20632 -200.20632 0.067946944 0.18767029 0.3009491 -0.28477856 -200.20632 0 981400 -200.20632 -200.20632 0.23368963 0.11605783 -0.032608529 0.61761959 -200.20632 0 981500 -200.20632 -200.20632 0.080641832 0.055147106 0.11192709 0.074851294 -200.20632 0 981600 -200.20632 -200.20632 -0.00038243791 0.00094686308 -0.00050627358 -0.0015879032 -200.20632 0 981700 -200.20632 -200.20632 4.3450164e-06 -4.0185918e-05 -1.851926e-05 7.1740227e-05 -200.20632 0 981730 -200.20632 -200.20632 -3.016375e-06 -4.4028602e-06 -2.9564267e-06 -1.689838e-06 -200.20632 0 Loop time of 12.9908 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 = linesearch alpha is zero Energy initial, next-to-last, final = -200.20349394 -200.206323801 -200.206323801 Force two-norm initial, final = 0.648871 1.30594e-07 Force max component initial, final = 0.598174 2.41657e-08 Final line search alpha, max atom move = 0.5 1.20828e-08 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.408 | 11.408 | 11.408 | 0.0 | 87.82 Neigh | 0.83236 | 0.83236 | 0.83236 | 0.0 | 6.41 Comm | 0.334 | 0.334 | 0.334 | 0.0 | 2.57 Output | 0.0004859 | 0.0004859 | 0.0004859 | 0.0 | 0.00 Modify | 0.0015988 | 0.0015988 | 0.0015988 | 0.0 | 0.01 Other | | 0.4143 | | | 3.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74922 ave 74922 max 74922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74922 Ave neighs/atom = 645.879 Neighbor list builds = 180 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 981730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981730 -200.13658 -200.13658 23.873928 -52.512608 -11.776191 135.91058 -200.13658 0 981800 -200.13882 -200.13882 -0.97769249 -2.6670814 -2.4303755 2.1643795 -200.13882 0 981900 -200.13891 -200.13891 1.157989 1.2550616 1.9262745 0.29263084 -200.13891 0 982000 -200.13894 -200.13894 0.39516316 0.51779052 0.37781377 0.28988519 -200.13894 0 982100 -200.13894 -200.13894 0.013285912 0.18852066 -0.0045054855 -0.14415744 -200.13894 0 982200 -200.13894 -200.13894 0.069703665 0.035759105 0.011717603 0.16163429 -200.13894 0 982300 -200.13894 -200.13894 -0.014636693 -0.009140399 -0.087106817 0.052337137 -200.13894 0 982400 -200.13894 -200.13894 0.052866384 0.04975013 0.011774708 0.097074314 -200.13894 0 982500 -200.13894 -200.13894 -0.0047313965 -0.0016703517 -0.003095486 -0.0094283519 -200.13894 0 982600 -200.13894 -200.13894 0.0057489713 0.010146592 0.0056408947 0.0014594276 -200.13894 0 982700 -200.13894 -200.13894 0.0015763781 -0.0051278693 0.00021637726 0.0096406262 -200.13894 0 982797 -200.13894 -200.13894 1.7441545e-05 7.0195999e-06 2.9877254e-05 1.5427781e-05 -200.13894 0 Loop time of 17.4887 on 1 procs for 1067 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.136583309 -200.138943453 -200.138943453 Force two-norm initial, final = 0.601807 8.55235e-07 Force max component initial, final = 0.551177 2.32257e-07 Final line search alpha, max atom move = 1 2.32257e-07 Iterations, force evaluations = 1067 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.702 | 15.702 | 15.702 | 0.0 | 89.78 Neigh | 0.82203 | 0.82203 | 0.82203 | 0.0 | 4.70 Comm | 0.37301 | 0.37301 | 0.37301 | 0.0 | 2.13 Output | 0.00055742 | 0.00055742 | 0.00055742 | 0.0 | 0.00 Modify | 0.0022349 | 0.0022349 | 0.0022349 | 0.0 | 0.01 Other | | 0.5891 | | | 3.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74814 ave 74814 max 74814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74814 Ave neighs/atom = 644.948 Neighbor list builds = 182 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 982797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982797 -200.07808 -200.07808 21.074584 -48.238101 -8.7165496 120.1784 -200.07808 0 982800 -200.07837 -200.07837 -12.114629 29.18476 -86.682438 21.153789 -200.07837 0 982900 -200.07985 -200.07985 1.2559095 -0.88465839 1.4010231 3.2513638 -200.07985 0 983000 -200.07989 -200.07989 -0.12411839 -0.15255954 -0.17034809 -0.049447545 -200.07989 0 983100 -200.07989 -200.07989 -0.0038767539 -0.078191956 -0.10157742 0.16813911 -200.07989 0 983200 -200.07989 -200.07989 0.0097709562 -0.022614241 0.00036754004 0.051559569 -200.07989 0 983300 -200.07989 -200.07989 -0.0590753 -0.092806006 0.034684973 -0.11910487 -200.07989 0 983400 -200.07989 -200.07989 0.050291192 0.074778983 -0.00013326063 0.076227854 -200.07989 0 983500 -200.07989 -200.07989 0.0020714204 0.04704322 -0.0097132044 -0.031115755 -200.07989 0 983600 -200.07989 -200.07989 0.0010463845 0.00030997122 0.00072042225 0.0021087602 -200.07989 0 983700 -200.07989 -200.07989 -0.0028158077 -0.0011633694 -0.003029831 -0.0042542229 -200.07989 0 983800 -200.07989 -200.07989 -0.00068996348 -0.00066874452 -0.00054889883 -0.00085224709 -200.07989 0 983899 -200.07989 -200.07989 3.3230892e-07 -3.3812502e-07 -1.0022179e-07 1.4352736e-06 -200.07989 0 Loop time of 17.6235 on 1 procs for 1102 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.078081486 -200.079893057 -200.079893057 Force two-norm initial, final = 0.534281 3.26937e-08 Force max component initial, final = 0.4875 6.4938e-09 Final line search alpha, max atom move = 0.5 3.2469e-09 Iterations, force evaluations = 1102 2204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.297 | 16.297 | 16.297 | 0.0 | 92.47 Neigh | 0.41839 | 0.41839 | 0.41839 | 0.0 | 2.37 Comm | 0.28812 | 0.28812 | 0.28812 | 0.0 | 1.63 Output | 0.00061893 | 0.00061893 | 0.00061893 | 0.0 | 0.00 Modify | 0.010433 | 0.010433 | 0.010433 | 0.0 | 0.06 Other | | 0.6091 | | | 3.46 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: 74770 ave 74770 max 74770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74770 Ave neighs/atom = 644.569 Neighbor list builds = 100 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 983899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983899 -200.02944 -200.02944 17.62618 -41.432815 -6.2258625 100.53722 -200.02944 0 983900 -200.02955 -200.02955 -10.445593 -15.333503 -5.2975465 -10.70573 -200.02955 0 984000 -200.03069 -200.03069 0.27431528 -2.5489532 1.9855654 1.3863337 -200.03069 0 984100 -200.0307 -200.0307 0.116896 -0.080298468 0.1500469 0.28093957 -200.0307 0 984200 -200.0307 -200.0307 -0.14635314 -0.013596041 0.15594962 -0.581413 -200.0307 0 984300 -200.0307 -200.0307 -0.052573896 -0.038303717 -0.055701405 -0.063716567 -200.0307 0 984400 -200.0307 -200.0307 -0.031302416 -0.039651003 -0.047909105 -0.0063471403 -200.0307 0 984500 -200.0307 -200.0307 0.046850955 0.045602258 0.041906556 0.05304405 -200.0307 0 984600 -200.0307 -200.0307 -0.0079780709 -0.020769236 -0.021963509 0.018798532 -200.0307 0 984700 -200.0307 -200.0307 0.0040890512 0.0015223006 0.004138551 0.0066063021 -200.0307 0 984800 -200.0307 -200.0307 6.4248329e-06 0.00049947349 -0.00034245818 -0.00013774081 -200.0307 0 984900 -200.0307 -200.0307 -0.00013172741 -0.00021982136 -0.00015960234 -1.5758515e-05 -200.0307 0 985000 -200.0307 -200.0307 -5.6145502e-09 1.4868168e-07 -9.532914e-08 -7.0196191e-08 -200.0307 0 985100 -200.0307 -200.0307 -2.6017234e-09 -1.0638909e-08 4.1990725e-09 -1.3653331e-09 -200.0307 0 985101 -200.0307 -200.0307 3.8751836e-08 2.7971968e-08 5.3566587e-08 3.4716954e-08 -200.0307 0 Loop time of 18.8546 on 1 procs for 1202 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.029441015 -200.030696842 -200.030696842 Force two-norm initial, final = 0.448354 2.86235e-10 Force max component initial, final = 0.407918 2.1737e-10 Final line search alpha, max atom move = 1 2.1737e-10 Iterations, force evaluations = 1202 2404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.559 | 17.559 | 17.559 | 0.0 | 93.13 Neigh | 0.16174 | 0.16174 | 0.16174 | 0.0 | 0.86 Comm | 0.37229 | 0.37229 | 0.37229 | 0.0 | 1.97 Output | 0.00072861 | 0.00072861 | 0.00072861 | 0.0 | 0.00 Modify | 0.014697 | 0.014697 | 0.014697 | 0.0 | 0.08 Other | | 0.7457 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74694 ave 74694 max 74694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74694 Ave neighs/atom = 643.914 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 985101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985101 -199.9917 -199.9917 13.629418 -32.913075 -4.2865872 78.087917 -199.9917 0 985200 -199.99244 -199.99244 0.022860684 -0.39289361 0.82863804 -0.36716238 -199.99244 0 985300 -199.99246 -199.99246 0.18902803 0.34571945 0.47420644 -0.2528418 -199.99246 0 985400 -199.99246 -199.99246 0.085421204 0.20217651 -0.017291067 0.071378172 -199.99246 0 985500 -199.99246 -199.99246 0.067989872 0.090815358 0.021369407 0.091784852 -199.99246 0 985600 -199.99246 -199.99246 0.057398887 0.0024738377 0.05356664 0.11615618 -199.99246 0 985700 -199.99246 -199.99246 0.016456067 0.018041425 0.03109383 0.00023294585 -199.99246 0 985800 -199.99246 -199.99246 -0.00087016584 -0.0043380511 -0.0021373569 0.0038649104 -199.99246 0 985900 -199.99246 -199.99246 -0.0055236129 -0.0044017702 -0.0078833386 -0.00428573 -199.99246 0 986000 -199.99246 -199.99246 -0.0003427106 -0.00089462608 -0.00039391875 0.00026041303 -199.99246 0 986100 -199.99246 -199.99246 -0.0020133751 -0.0017968316 -0.0032440176 -0.00099927604 -199.99246 0 986196 -199.99246 -199.99246 -1.2896762e-06 -3.7544294e-06 -3.6336497e-06 3.5190505e-06 -199.99246 0 Loop time of 17.3676 on 1 procs for 1095 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -199.991698754 -199.992456612 -199.992456612 Force two-norm initial, final = 0.349306 7.17395e-08 Force max component initial, final = 0.316895 1.62852e-08 Final line search alpha, max atom move = 0.5 8.14261e-09 Iterations, force evaluations = 1095 2190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.077 | 16.077 | 16.077 | 0.0 | 92.57 Neigh | 0.24978 | 0.24978 | 0.24978 | 0.0 | 1.44 Comm | 0.26686 | 0.26686 | 0.26686 | 0.0 | 1.54 Output | 0.00060415 | 0.00060415 | 0.00060415 | 0.0 | 0.00 Modify | 0.014536 | 0.014536 | 0.014536 | 0.0 | 0.08 Other | | 0.7585 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74666 ave 74666 max 74666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74666 Ave neighs/atom = 643.672 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 : 986196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986196 -199.96556 -199.96556 9.3475523 -23.260134 -2.8178027 54.120594 -199.96556 0 986200 -199.96577 -199.96577 11.569977 44.30547 -25.477462 15.881922 -199.96577 0 986300 -199.96592 -199.96592 0.027329858 1.5730522 -1.3953632 -0.09569947 -199.96592 0 986400 -199.96593 -199.96593 0.020671366 0.02497802 0.10583887 -0.068802789 -199.96593 0 986500 -199.96593 -199.96593 -0.092372047 -0.12012331 0.062362626 -0.21935546 -199.96593 0 986600 -199.96593 -199.96593 -0.013345105 -0.053828186 -0.061396188 0.075189058 -199.96593 0 986700 -199.96593 -199.96593 0.0011317478 0.0041439472 0.0038525096 -0.0046012135 -199.96593 0 986800 -199.96593 -199.96593 -0.0022977742 -0.0023648557 -0.0024839788 -0.002044488 -199.96593 0 986900 -199.96593 -199.96593 1.0498327e-05 0.0006713004 0.0015947374 -0.0022345428 -199.96593 0 987000 -199.96593 -199.96593 3.3719068e-06 -1.2982613e-05 2.2733986e-05 3.6434714e-07 -199.96593 0 987100 -199.96593 -199.96593 -5.5019901e-10 -1.265225e-08 1.1451351e-08 -4.4969873e-10 -199.96593 0 987183 -199.96593 -199.96593 -2.8845055e-09 -1.7318982e-09 -2.177259e-09 -4.7443593e-09 -199.96593 0 Loop time of 15.7659 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 = -199.965559501 -199.965926075 -199.965926075 Force two-norm initial, final = 0.242812 2.55806e-11 Force max component initial, final = 0.219664 1.92552e-11 Final line search alpha, max atom move = 1 1.92552e-11 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.521 | 14.521 | 14.521 | 0.0 | 92.10 Neigh | 0.32905 | 0.32905 | 0.32905 | 0.0 | 2.09 Comm | 0.24852 | 0.24852 | 0.24852 | 0.0 | 1.58 Output | 0.00058389 | 0.00058389 | 0.00058389 | 0.0 | 0.00 Modify | 0.002105 | 0.002105 | 0.002105 | 0.0 | 0.01 Other | | 0.6645 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74638 ave 74638 max 74638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74638 Ave neighs/atom = 643.431 Neighbor list builds = 71 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 : 987183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987183 -199.95147 -199.95147 5.1093497 -12.630756 -1.3058034 29.264608 -199.95147 0 987200 -199.95156 -199.95156 -1.0009571 1.0451014 -7.7390574 3.6910847 -199.95156 0 987300 -199.95158 -199.95158 0.14866604 0.11680989 -0.10297931 0.43216754 -199.95158 0 987400 -199.95158 -199.95158 0.080526325 0.152159 -0.0057177 0.095137676 -199.95158 0 987500 -199.95158 -199.95158 0.047319968 0.12540161 -0.12364291 0.1402012 -199.95158 0 987600 -199.95158 -199.95158 0.029794646 0.095042042 0.096465382 -0.10212349 -199.95158 0 987700 -199.95158 -199.95158 0.0088642992 0.00080217225 0.0011548485 0.024635877 -199.95158 0 987800 -199.95158 -199.95158 0.024255954 0.014493587 0.014057186 0.044217087 -199.95158 0 987900 -199.95158 -199.95158 0.0034429773 0.0043248667 0.0019310069 0.0040730584 -199.95158 0 988000 -199.95158 -199.95158 -0.0089682083 -0.0031939418 -0.0069557704 -0.016754913 -199.95158 0 988100 -199.95158 -199.95158 0.00093063877 0.0047677673 0.0033469083 -0.0053227593 -199.95158 0 988200 -199.95158 -199.95158 0.00032195314 0.00032769819 0.00027878186 0.00035937938 -199.95158 0 988300 -199.95158 -199.95158 7.3154783e-07 2.7383724e-05 5.6603219e-07 -2.5755113e-05 -199.95158 0 988315 -199.95158 -199.95158 3.69126e-09 9.0262594e-10 1.5064458e-09 8.6647083e-09 -199.95158 0 Loop time of 17.7662 on 1 procs for 1132 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -199.951467246 -199.951578464 -199.951578464 Force two-norm initial, final = 0.131415 1.85341e-09 Force max component initial, final = 0.118791 4.28041e-10 Final line search alpha, max atom move = 0.5 2.1402e-10 Iterations, force evaluations = 1132 2264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.635 | 16.635 | 16.635 | 0.0 | 93.63 Neigh | 0.070852 | 0.070852 | 0.070852 | 0.0 | 0.40 Comm | 0.27026 | 0.27026 | 0.27026 | 0.0 | 1.52 Output | 0.00071716 | 0.00071716 | 0.00071716 | 0.0 | 0.00 Modify | 0.01469 | 0.01469 | 0.01469 | 0.0 | 0.08 Other | | 0.7745 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74598 ave 74598 max 74598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74598 Ave neighs/atom = 643.086 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 : 988315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988315 -199.94965 -199.94965 0.62801188 -1.8382136 -0.152323 3.8745723 -199.94965 0 988400 -199.94966 -199.94966 0.0038637784 0.32979892 -0.35561184 0.037404255 -199.94966 0 988500 -199.94966 -199.94966 0.0010722715 0.20568047 0.031180752 -0.23364441 -199.94966 0 988600 -199.94966 -199.94966 0.0051024942 -0.026033962 0.069731881 -0.028390437 -199.94966 0 988700 -199.94966 -199.94966 0.011098677 -0.004162119 0.010057727 0.027400423 -199.94966 0 988800 -199.94966 -199.94966 0.022225114 0.023551033 0.0027521655 0.040372145 -199.94966 0 988865 -199.94966 -199.94966 1.647069e-06 6.5452792e-05 -2.3875706e-06 -5.8124014e-05 -199.94966 0 Loop time of 8.55872 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 = linesearch alpha is zero Energy initial, next-to-last, final = -199.949648635 -199.94965636 -199.94965636 Force two-norm initial, final = 0.0184252 5.60409e-06 Force max component initial, final = 0.0157286 1.04002e-06 Final line search alpha, max atom move = 0.5 5.20012e-07 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0741 | 8.0741 | 8.0741 | 0.0 | 94.34 Neigh | 0.015926 | 0.015926 | 0.015926 | 0.0 | 0.19 Comm | 0.13166 | 0.13166 | 0.13166 | 0.0 | 1.54 Output | 0.00027752 | 0.00027752 | 0.00027752 | 0.0 | 0.00 Modify | 0.0092759 | 0.0092759 | 0.0092759 | 0.0 | 0.11 Other | | 0.3275 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74606 ave 74606 max 74606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74606 Ave neighs/atom = 643.155 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 : 988865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988865 -199.96014 -199.96014 -3.7752577 9.1100706 0.98580142 -21.421645 -199.96014 0 988900 -199.9602 -199.9602 0.59251421 1.274 0.84228688 -0.33874421 -199.9602 0 989000 -199.9602 -199.9602 0.1834513 0.22425421 0.47012077 -0.14402109 -199.9602 0 989100 -199.96021 -199.96021 0.24378155 0.39863169 0.25082541 0.081887558 -199.96021 0 989200 -199.96021 -199.96021 -0.040199171 -0.056499362 0.083663267 -0.14776142 -199.96021 0 989300 -199.96021 -199.96021 -0.032330962 0.024556001 -0.11665179 -0.0048970968 -199.96021 0 989400 -199.96021 -199.96021 0.017991252 0.021022719 0.01524959 0.017701448 -199.96021 0 989500 -199.96021 -199.96021 0.0083539746 0.014009012 0.029784953 -0.018732041 -199.96021 0 989600 -199.96021 -199.96021 -0.0019240161 -0.0023773995 -0.0017433657 -0.0016512831 -199.96021 0 989700 -199.96021 -199.96021 -0.00040860681 -0.0014677415 0.00088604123 -0.00064412016 -199.96021 0 989800 -199.96021 -199.96021 -0.0003759606 -0.0007153271 0.00047804426 -0.00089059896 -199.96021 0 989900 -199.96021 -199.96021 -5.0611809e-05 0.00023344909 -0.00031090219 -7.4382333e-05 -199.96021 0 989955 -199.96021 -199.96021 1.466945e-05 1.2509578e-05 1.6880287e-05 1.4618486e-05 -199.96021 0 Loop time of 17.2123 on 1 procs for 1090 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -199.960143048 -199.960205488 -199.960205488 Force two-norm initial, final = 0.0960306 5.04188e-07 Force max component initial, final = 0.0869609 9.86494e-08 Final line search alpha, max atom move = 0.5 4.93247e-08 Iterations, force evaluations = 1090 2180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.135 | 16.135 | 16.135 | 0.0 | 93.74 Neigh | 0.15537 | 0.15537 | 0.15537 | 0.0 | 0.90 Comm | 0.28736 | 0.28736 | 0.28736 | 0.0 | 1.67 Output | 0.00066853 | 0.00066853 | 0.00066853 | 0.0 | 0.00 Modify | 0.0022767 | 0.0022767 | 0.0022767 | 0.0 | 0.01 Other | | 0.6316 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74602 ave 74602 max 74602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74602 Ave neighs/atom = 643.121 Neighbor list builds = 36 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 989955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989955 -199.98277 -199.98277 -7.8606597 19.452927 2.5936152 -45.628521 -199.98277 0 990000 -199.98301 -199.98301 0.7793755 -0.56692081 -0.10792457 3.0129719 -199.98301 0 990100 -199.98303 -199.98303 -1.336624 -2.1720328 -1.1779352 -0.65990391 -199.98303 0 990200 -199.98303 -199.98303 0.0022887068 -0.71670496 0.088616077 0.634955 -199.98303 0 990300 -199.98304 -199.98304 0.053255135 0.073376244 -0.08906769 0.17545685 -199.98304 0 990400 -199.98304 -199.98304 0.057231119 0.20658392 -0.01080286 -0.024087704 -199.98304 0 990500 -199.98304 -199.98304 0.014223967 0.11300212 0.013424042 -0.083754256 -199.98304 0 990600 -199.98304 -199.98304 -0.0077251412 -0.0080008896 -0.014224895 -0.00094963866 -199.98304 0 990700 -199.98304 -199.98304 0.0078239817 -0.0082341477 0.019651654 0.012054439 -199.98304 0 990800 -199.98304 -199.98304 -0.005647882 0.0016040283 -0.0084175551 -0.010130119 -199.98304 0 990900 -199.98304 -199.98304 7.7988345e-05 0.00031235802 0.0048780962 -0.0049564892 -199.98304 0 991000 -199.98304 -199.98304 -0.0019676655 -0.0010330212 -0.0019570968 -0.0029128784 -199.98304 0 991100 -199.98304 -199.98304 0.00050188818 0.00030053631 0.00074299857 0.00046212965 -199.98304 0 991200 -199.98304 -199.98304 -0.00031840108 -0.0001421775 0.00032780317 -0.0011408289 -199.98304 0 991300 -199.98304 -199.98304 -0.0002108212 -0.00073385455 -0.00036935952 0.00047075048 -199.98304 0 991400 -199.98304 -199.98304 -7.7071867e-05 -7.7985418e-05 -7.6089675e-05 -7.7140507e-05 -199.98304 0 991452 -199.98304 -199.98304 3.1418758e-09 -1.4841556e-07 1.5170355e-07 6.1376434e-09 -199.98304 0 Loop time of 23.9609 on 1 procs for 1497 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -199.98276723 -199.983035324 -199.983035324 Force two-norm initial, final = 0.204525 1.85444e-09 Force max component initial, final = 0.18522 6.15772e-10 Final line search alpha, max atom move = 0.5 3.07886e-10 Iterations, force evaluations = 1497 2994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.044 | 22.044 | 22.044 | 0.0 | 92.00 Neigh | 0.55023 | 0.55023 | 0.55023 | 0.0 | 2.30 Comm | 0.41024 | 0.41024 | 0.41024 | 0.0 | 1.71 Output | 0.00089931 | 0.00089931 | 0.00089931 | 0.0 | 0.00 Modify | 0.0031209 | 0.0031209 | 0.0031209 | 0.0 | 0.01 Other | | 0.9519 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74622 ave 74622 max 74622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74622 Ave neighs/atom = 643.293 Neighbor list builds = 126 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 : 991452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991452 -200.01715 -200.01715 -11.979006 29.110381 3.7583773 -68.805775 -200.01715 0 991500 -200.01771 -200.01771 0.56775461 -1.1565763 -0.057493551 2.9173337 -200.01771 0 991600 -200.01774 -200.01774 0.88157525 0.13014146 0.17406578 2.3405185 -200.01774 0 991700 -200.01775 -200.01775 -0.57909586 -0.079543041 -0.45383957 -1.203905 -200.01775 0 991800 -200.01775 -200.01775 0.6356044 0.59638163 0.51855646 0.7918751 -200.01775 0 991900 -200.01776 -200.01776 0.063115734 0.060898548 0.05042906 0.078019594 -200.01776 0 992000 -200.01776 -200.01776 -0.019163399 0.0093299026 -0.020314693 -0.046505406 -200.01776 0 992100 -200.01776 -200.01776 -0.032532201 -0.023195218 -0.038561804 -0.035839582 -200.01776 0 992200 -200.01776 -200.01776 0.038308253 0.03260166 0.041177845 0.041145254 -200.01776 0 992300 -200.01776 -200.01776 -0.0058438025 -0.0095925184 -0.0032649714 -0.0046739177 -200.01776 0 992400 -200.01776 -200.01776 -0.0014715593 -0.0060244088 -0.0011258091 0.0027355398 -200.01776 0 992500 -200.01776 -200.01776 0.0031218082 0.0028377703 0.0042557681 0.0022718861 -200.01776 0 992600 -200.01776 -200.01776 -0.0023509437 -0.0014676312 -0.0016547924 -0.0039304074 -200.01776 0 992700 -200.01776 -200.01776 0.0026662007 0.0042752373 0.0014618727 0.002261492 -200.01776 0 992800 -200.01776 -200.01776 -0.0015474982 -0.0025935667 -0.0012767995 -0.00077212851 -200.01776 0 992839 -200.01776 -200.01776 0.00099101034 0.00049927565 0.00012640607 0.0023473493 -200.01776 0 Loop time of 22.7399 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 = -200.017146481 -200.017756907 -200.017756907 Force two-norm initial, final = 0.307955 1.00225e-05 Force max component initial, final = 0.279278 9.52851e-06 Final line search alpha, max atom move = 1 9.52851e-06 Iterations, force evaluations = 1387 2773 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.45 | 20.45 | 20.45 | 0.0 | 89.93 Neigh | 1.0078 | 1.0078 | 1.0078 | 0.0 | 4.43 Comm | 0.32292 | 0.32292 | 0.32292 | 0.0 | 1.42 Output | 0.00082016 | 0.00082016 | 0.00082016 | 0.0 | 0.00 Modify | 0.0028865 | 0.0028865 | 0.0028865 | 0.0 | 0.01 Other | | 0.9559 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74674 ave 74674 max 74674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74674 Ave neighs/atom = 643.741 Neighbor list builds = 234 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 992839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992839 -200.06265 -200.06265 -15.699885 37.432004 5.4968742 -90.028533 -200.06265 0 992900 -200.06368 -200.06368 0.12971192 0.46520994 -1.399457 1.3233828 -200.06368 0 993000 -200.06371 -200.06371 -0.16362613 -0.39822767 -0.10729204 0.014641309 -200.06371 0 993100 -200.06371 -200.06371 -0.080252774 -0.098828128 -0.17102141 0.029091221 -200.06371 0 993200 -200.06371 -200.06371 0.038801074 0.060326654 0.11861494 -0.062538371 -200.06371 0 993300 -200.06371 -200.06371 0.010571924 -0.0107726 -0.033620173 0.076108545 -200.06371 0 993400 -200.06371 -200.06371 0.032741041 0.036949626 0.017692886 0.043580611 -200.06371 0 993500 -200.06371 -200.06371 0.0014944755 -0.00017553679 -0.0071557135 0.011814677 -200.06371 0 993592 -200.06371 -200.06371 -0.0092270318 -0.0054892238 -0.0091661212 -0.01302575 -200.06371 0 Loop time of 12.1105 on 1 procs for 753 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.062652795 -200.063710986 -200.063710986 Force two-norm initial, final = 0.402016 6.92945e-05 Force max component initial, final = 0.365371 5.28693e-05 Final line search alpha, max atom move = 1 5.28693e-05 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.271 | 11.271 | 11.271 | 0.0 | 93.07 Neigh | 0.2866 | 0.2866 | 0.2866 | 0.0 | 2.37 Comm | 0.16734 | 0.16734 | 0.16734 | 0.0 | 1.38 Output | 0.00041819 | 0.00041819 | 0.00041819 | 0.0 | 0.00 Modify | 0.0016222 | 0.0016222 | 0.0016222 | 0.0 | 0.01 Other | | 0.383 | | | 3.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74730 ave 74730 max 74730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74730 Ave neighs/atom = 644.224 Neighbor list builds = 74 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 : 993592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993592 -200.11832 -200.11832 -18.996665 44.060814 7.6597084 -108.71052 -200.11832 0 993600 -200.11936 -200.11936 -0.12884303 4.7959395 1.2769844 -6.4594531 -200.11936 0 993700 -200.11989 -200.11989 -0.93534107 -1.558187 -0.78799392 -0.45984233 -200.11989 0 993800 -200.1199 -200.1199 -0.011432792 -0.03860631 -0.020463732 0.024771668 -200.1199 0 993900 -200.1199 -200.1199 -0.03330789 0.014250817 -0.02271184 -0.091462647 -200.1199 0 994000 -200.1199 -200.1199 0.0088365468 0.0044740607 0.0075784265 0.014457153 -200.1199 0 994100 -200.1199 -200.1199 -0.0010125862 -0.0034135974 0.00010766823 0.00026817057 -200.1199 0 994200 -200.1199 -200.1199 6.5817049e-05 -0.00031643756 0.00035117334 0.00016271536 -200.1199 0 994300 -200.1199 -200.1199 6.1306709e-06 2.0311272e-05 -0.00012091827 0.00011899901 -200.1199 0 994400 -200.1199 -200.1199 -9.4414118e-07 2.1781467e-06 -3.6782629e-06 -1.3323074e-06 -200.1199 0 994500 -200.1199 -200.1199 -3.3805016e-07 -1.1188445e-08 -4.1120769e-07 -5.9175433e-07 -200.1199 0 994544 -200.1199 -200.1199 -1.4173684e-07 -9.1225581e-08 -5.1301803e-07 1.7903308e-07 -200.1199 0 Loop time of 15.2373 on 1 procs for 952 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 = -200.118323647 -200.119896733 -200.119896733 Force two-norm initial, final = 0.483925 2.3525e-09 Force max component initial, final = 0.44111 2.08133e-09 Final line search alpha, max atom move = 1 2.08133e-09 Iterations, force evaluations = 952 1903 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.044 | 14.044 | 14.044 | 0.0 | 92.17 Neigh | 0.38585 | 0.38585 | 0.38585 | 0.0 | 2.53 Comm | 0.19181 | 0.19181 | 0.19181 | 0.0 | 1.26 Output | 0.00055265 | 0.00055265 | 0.00055265 | 0.0 | 0.00 Modify | 0.0020118 | 0.0020118 | 0.0020118 | 0.0 | 0.01 Other | | 0.6132 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74782 ave 74782 max 74782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74782 Ave neighs/atom = 644.672 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 : 994544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994544 -200.18283 -200.18283 -21.88054 48.396484 10.270375 -124.30848 -200.18283 0 994600 -200.18485 -200.18485 -0.098160942 0.86801453 0.066558178 -1.2290555 -200.18485 0 994700 -200.18492 -200.18492 -0.48417788 -1.1932706 0.47251358 -0.73177658 -200.18492 0 994800 -200.18492 -200.18492 -0.62356056 -0.55680402 -1.1445917 -0.16928594 -200.18492 0 994900 -200.18493 -200.18493 -0.52774129 -0.9911961 0.41991193 -1.0119397 -200.18493 0 995000 -200.18493 -200.18493 -0.22433957 0.064728043 -0.35101407 -0.38673269 -200.18493 0 995100 -200.18493 -200.18493 -0.12263691 -0.1012976 -0.10196462 -0.1646485 -200.18493 0 995200 -200.18493 -200.18493 -0.050530907 -0.10933918 -0.078325982 0.036072446 -200.18493 0 995300 -200.18493 -200.18493 0.0030535296 0.0020385798 0.0024106365 0.0047113726 -200.18493 0 995400 -200.18493 -200.18493 0.00059103554 0.00014174711 -7.1080147e-05 0.0017024397 -200.18493 0 995500 -200.18493 -200.18493 0.00040971057 0.00035168434 0.00033983587 0.00053761149 -200.18493 0 995600 -200.18493 -200.18493 1.6551331e-08 -9.5357085e-05 9.818526e-05 -2.7785216e-06 -200.18493 0 995700 -200.18493 -200.18493 6.1316549e-08 5.4826177e-07 9.9439075e-07 -1.3587029e-06 -200.18493 0 995800 -200.18493 -200.18493 8.2433153e-09 3.9775548e-08 -4.5144039e-09 -1.0531198e-08 -200.18493 0 995844 -200.18493 -200.18493 1.1790551e-09 1.596156e-08 1.4573733e-08 -2.6998127e-08 -200.18493 0 Loop time of 20.7862 on 1 procs for 1300 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.182828379 -200.184928876 -200.184928876 Force two-norm initial, final = 0.550805 1.62766e-10 Force max component initial, final = 0.504291 1.09544e-10 Final line search alpha, max atom move = 1 1.09544e-10 Iterations, force evaluations = 1300 2599 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.149 | 19.149 | 19.149 | 0.0 | 92.12 Neigh | 0.47469 | 0.47469 | 0.47469 | 0.0 | 2.28 Comm | 0.42043 | 0.42043 | 0.42043 | 0.0 | 2.02 Output | 0.012976 | 0.012976 | 0.012976 | 0.0 | 0.06 Modify | 0.002748 | 0.002748 | 0.002748 | 0.0 | 0.01 Other | | 0.7268 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74846 ave 74846 max 74846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74846 Ave neighs/atom = 645.224 Neighbor list builds = 106 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 : 995844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995844 -200.25436 -200.25436 -23.793632 50.408749 13.559732 -135.34938 -200.25436 0 995900 -200.25683 -200.25683 -1.9572242 -10.295831 -4.315491 8.7396498 -200.25683 0 996000 -200.25691 -200.25691 0.22311247 1.3597868 -0.57451902 -0.11593037 -200.25691 0 996100 -200.25691 -200.25691 0.40903654 -0.78260773 0.76640226 1.2433151 -200.25691 0 996200 -200.25692 -200.25692 -0.068669893 -0.25308871 -0.19487857 0.24195759 -200.25692 0 996300 -200.25693 -200.25693 -0.048759676 -0.026661245 -0.085060214 -0.034557571 -200.25693 0 996400 -200.25693 -200.25693 -0.042677866 -0.0024519656 -0.0175531 -0.10802853 -200.25693 0 996500 -200.25693 -200.25693 -0.043437267 -0.054967673 -0.060238953 -0.015105174 -200.25693 0 996600 -200.25693 -200.25693 0.00079803631 0.0010971842 0.0010138828 0.00028304189 -200.25693 0 996700 -200.25693 -200.25693 -0.00029176525 0.00068222162 -0.00065867276 -0.00089884462 -200.25693 0 996784 -200.25693 -200.25693 -2.7266121e-05 -1.4967564e-06 -4.9574893e-06 -7.5344118e-05 -200.25693 0 Loop time of 15.3237 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 = -200.254362564 -200.256926793 -200.256926793 Force two-norm initial, final = 0.597304 3.50702e-07 Force max component initial, final = 0.548947 3.05641e-07 Final line search alpha, max atom move = 1 3.05641e-07 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.895 | 13.895 | 13.895 | 0.0 | 90.68 Neigh | 0.53623 | 0.53623 | 0.53623 | 0.0 | 3.50 Comm | 0.25148 | 0.25148 | 0.25148 | 0.0 | 1.64 Output | 0.0005579 | 0.0005579 | 0.0005579 | 0.0 | 0.00 Modify | 0.0019767 | 0.0019767 | 0.0019767 | 0.0 | 0.01 Other | | 0.6385 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9374 ave 9374 max 9374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74970 ave 74970 max 74970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74970 Ave neighs/atom = 646.293 Neighbor list builds = 136 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 : 996784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996784 -200.33056 -200.33056 -25.437688 48.639559 17.147671 -142.10029 -200.33056 0 996800 -200.33278 -200.33278 -11.569797 -20.193899 -4.9117749 -9.6037168 -200.33278 0 996900 -200.33342 -200.33342 0.045259865 2.6444065 -2.9893155 0.48068857 -200.33342 0 997000 -200.33345 -200.33345 -0.10155375 -1.5771807 0.69731124 0.57520826 -200.33345 0 997100 -200.33345 -200.33345 -0.1623936 -0.2159367 -0.24924704 -0.021997075 -200.33345 0 997200 -200.33345 -200.33345 -0.00082239804 -0.00058816409 -0.0028861073 0.0010070773 -200.33345 0 997300 -200.33345 -200.33345 0.00026806097 0.00026390529 0.00037041199 0.00016986562 -200.33345 0 997400 -200.33345 -200.33345 -5.3140674e-07 7.3575419e-07 1.3793175e-06 -3.7092919e-06 -200.33345 0 997500 -200.33345 -200.33345 1.1808603e-07 1.219842e-07 1.1027985e-07 1.2199405e-07 -200.33345 0 997519 -200.33345 -200.33345 1.6986533e-08 1.0066532e-08 2.8737428e-09 3.8019323e-08 -200.33345 0 Loop time of 12.036 on 1 procs for 735 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.330555805 -200.333452472 -200.333452472 Force two-norm initial, final = 0.622513 1.91565e-10 Force max component initial, final = 0.576173 1.54193e-10 Final line search alpha, max atom move = 1 1.54193e-10 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.899 | 10.899 | 10.899 | 0.0 | 90.55 Neigh | 0.50988 | 0.50988 | 0.50988 | 0.0 | 4.24 Comm | 0.1527 | 0.1527 | 0.1527 | 0.0 | 1.27 Output | 0.020861 | 0.020861 | 0.020861 | 0.0 | 0.17 Modify | 0.0015769 | 0.0015769 | 0.0015769 | 0.0 | 0.01 Other | | 0.4518 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74990 ave 74990 max 74990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74990 Ave neighs/atom = 646.466 Neighbor list builds = 104 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 997519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997519 -200.40844 -200.40844 -25.398135 44.016431 21.770782 -141.98162 -200.40844 0 997600 -200.41133 -200.41133 -0.90362434 0.50205847 -1.2822038 -1.9307277 -200.41133 0 997700 -200.41141 -200.41141 -0.31713137 1.254553 -2.1478542 -0.058092902 -200.41141 0 997800 -200.41142 -200.41142 0.33160452 1.881711 -0.7547867 -0.13211079 -200.41142 0 997900 -200.41144 -200.41144 -0.062097137 0.91842368 -1.6004817 0.49576662 -200.41144 0 998000 -200.41144 -200.41144 -0.057538504 -0.023792475 -0.078812203 -0.070010834 -200.41144 0 998100 -200.41144 -200.41144 -0.0037149659 -0.0043813133 2.4222573e-05 -0.0067878071 -200.41144 0 998200 -200.41144 -200.41144 -0.00038877539 -0.0015827758 0.00019597355 0.00022047607 -200.41144 0 998300 -200.41144 -200.41144 -1.1978863e-07 1.4420899e-05 -1.114395e-05 -3.6363149e-06 -200.41144 0 998314 -200.41144 -200.41144 -1.0778403e-09 1.2641777e-09 2.5117675e-08 -2.9615374e-08 -200.41144 0 Loop time of 13.1918 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 = linesearch alpha is zero Energy initial, next-to-last, final = -200.408436322 -200.411437998 -200.411437998 Force two-norm initial, final = 0.618855 9.22313e-10 Force max component initial, final = 0.575534 2.07092e-10 Final line search alpha, max atom move = 0.5 1.03546e-10 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.752 | 11.752 | 11.752 | 0.0 | 89.09 Neigh | 0.74801 | 0.74801 | 0.74801 | 0.0 | 5.67 Comm | 0.19801 | 0.19801 | 0.19801 | 0.0 | 1.50 Output | 0.00044799 | 0.00044799 | 0.00044799 | 0.0 | 0.00 Modify | 0.0016565 | 0.0016565 | 0.0016565 | 0.0 | 0.01 Other | | 0.4912 | | | 3.72 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: 74906 ave 74906 max 74906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74906 Ave neighs/atom = 645.741 Neighbor list builds = 160 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 998314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998314 -200.48444 -200.48444 -24.948451 35.158057 26.80017 -136.80358 -200.48444 0 998400 -200.48713 -200.48713 3.8670885 -0.26500911 -1.5075823 13.373857 -200.48713 0 998500 -200.48728 -200.48728 -0.37440776 -0.056248663 -1.1132623 0.046287745 -200.48728 0 998600 -200.48729 -200.48729 0.012651386 -0.016354819 0.012271963 0.042037012 -200.48729 0 998700 -200.48729 -200.48729 0.084879907 0.093360052 0.052481302 0.10879837 -200.48729 0 998800 -200.48729 -200.48729 0.013095337 -0.041091989 0.080687252 -0.00030925125 -200.48729 0 998900 -200.48729 -200.48729 -0.0041922962 -0.0057818282 0.0012486211 -0.0080436816 -200.48729 0 999000 -200.48729 -200.48729 0.00022583156 0.0023393932 0.0013185899 -0.0029804884 -200.48729 0 999011 -200.48729 -200.48729 -0.0027744633 0.00068014974 -0.0010112447 -0.007992295 -200.48729 0 Loop time of 11.5465 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 = -200.484438591 -200.48728625 -200.48728625 Force two-norm initial, final = 0.59229 3.73707e-05 Force max component initial, final = 0.554395 3.23975e-05 Final line search alpha, max atom move = 1 3.23975e-05 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.274 | 10.274 | 10.274 | 0.0 | 88.98 Neigh | 0.59745 | 0.59745 | 0.59745 | 0.0 | 5.17 Comm | 0.25368 | 0.25368 | 0.25368 | 0.0 | 2.20 Output | 0.00040197 | 0.00040197 | 0.00040197 | 0.0 | 0.00 Modify | 0.0014837 | 0.0014837 | 0.0014837 | 0.0 | 0.01 Other | | 0.4198 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74882 ave 74882 max 74882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74882 Ave neighs/atom = 645.534 Neighbor list builds = 131 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 : 999011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999011 -200.5546 -200.5546 -22.647429 23.091491 32.874655 -123.90843 -200.5546 0 999100 -200.55694 -200.55694 -0.10102851 2.2002332 -1.1936585 -1.3096602 -200.55694 0 999200 -200.557 -200.557 -1.5994802 -1.0068174 -1.3510347 -2.4405884 -200.557 0 999300 -200.55701 -200.55701 0.087208097 0.15561967 -1.161785 1.2677896 -200.55701 0 999400 -200.55701 -200.55701 0.055497656 0.097046987 -0.0058982631 0.075344244 -200.55701 0 999500 -200.55702 -200.55702 0.0724343 -0.01515221 -0.012713796 0.24516891 -200.55702 0 999600 -200.55702 -200.55702 0.00065646286 0.00031976069 -0.00026322911 0.001912857 -200.55702 0 999700 -200.55702 -200.55702 4.4767633e-05 5.2073007e-05 -2.8335379e-05 0.00011056527 -200.55702 0 999782 -200.55702 -200.55702 1.0208522e-09 -1.1492434e-08 2.6007204e-08 -1.1452214e-08 -200.55702 0 Loop time of 12.9883 on 1 procs for 771 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.554599443 -200.557015143 -200.557015143 Force two-norm initial, final = 0.536714 8.30799e-09 Force max component initial, final = 0.502012 2.1162e-09 Final line search alpha, max atom move = 0.5 1.0581e-09 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.367 | 11.367 | 11.367 | 0.0 | 87.52 Neigh | 0.95407 | 0.95407 | 0.95407 | 0.0 | 7.35 Comm | 0.20405 | 0.20405 | 0.20405 | 0.0 | 1.57 Output | 0.00039601 | 0.00039601 | 0.00039601 | 0.0 | 0.00 Modify | 0.0016215 | 0.0016215 | 0.0016215 | 0.0 | 0.01 Other | | 0.4612 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74914 ave 74914 max 74914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74914 Ave neighs/atom = 645.81 Neighbor list builds = 188 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 : 999782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999782 -200.61493 -200.61493 -19.039034 8.2356376 39.255465 -104.60821 -200.61493 0 999800 -200.61619 -200.61619 9.0944648 11.207433 9.1569751 6.9189863 -200.61619 0 999900 -200.6166 -200.6166 -4.4254587 -2.7537755 -9.8240629 -0.69853776 -200.6166 0 1000000 -200.61668 -200.61668 -0.96255036 -3.2648024 -1.2104999 1.5876513 -200.61668 0 1000100 -200.6167 -200.6167 0.20509637 0.9070296 0.39630572 -0.6880462 -200.6167 0 1000200 -200.61671 -200.61671 -0.072631235 -0.0072686308 -0.06874078 -0.14188429 -200.61671 0 1000300 -200.61671 -200.61671 -0.24001045 0.054218513 -0.35010477 -0.42414511 -200.61671 0 1000400 -200.61671 -200.61671 0.012757834 -0.047644501 0.010746364 0.07517164 -200.61671 0 1000500 -200.61671 -200.61671 0.011439534 0.0086896551 0.015464006 0.010164941 -200.61671 0 1000600 -200.61671 -200.61671 0.00078862855 0.00038999673 2.9852462e-05 0.0019460365 -200.61671 0 1000700 -200.61671 -200.61671 -9.9814452e-06 -3.1489982e-05 2.1558036e-06 -6.1015747e-07 -200.61671 0 1000800 -200.61671 -200.61671 -3.1550652e-06 -4.0179603e-06 -2.7507589e-06 -2.6964765e-06 -200.61671 0 1000871 -200.61671 -200.61671 3.0010792e-08 -2.3046449e-07 1.2761931e-07 1.9287755e-07 -200.61671 0 Loop time of 19.1012 on 1 procs for 1089 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.614928894 -200.616709653 -200.616709653 Force two-norm initial, final = 0.461448 1.5959e-09 Force max component initial, final = 0.423724 9.33272e-10 Final line search alpha, max atom move = 1 9.33272e-10 Iterations, force evaluations = 1089 2178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.055 | 16.055 | 16.055 | 0.0 | 84.05 Neigh | 1.9119 | 1.9119 | 1.9119 | 0.0 | 10.01 Comm | 0.34159 | 0.34159 | 0.34159 | 0.0 | 1.79 Output | 0.00062203 | 0.00062203 | 0.00062203 | 0.0 | 0.00 Modify | 0.0023134 | 0.0023134 | 0.0023134 | 0.0 | 0.01 Other | | 0.7894 | | | 4.13 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: 74922 ave 74922 max 74922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74922 Ave neighs/atom = 645.879 Neighbor list builds = 424 Dangerous builds = 323 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1000871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000871 -200.66196 -200.66196 -15.074098 -9.2011948 44.983231 -81.004329 -200.66196 0 1000900 -200.66295 -200.66295 -5.7220056 -0.040909858 -11.084053 -6.0410543 -200.66295 0 1001000 -200.66306 -200.66306 0.11217448 0.25047863 -0.43353801 0.51958282 -200.66306 0 1001100 -200.66306 -200.66306 0.31013533 0.53629578 0.49691154 -0.10280133 -200.66306 0 1001200 -200.66306 -200.66306 0.38533063 0.36336435 0.18743578 0.60519177 -200.66306 0 1001300 -200.66306 -200.66306 0.035116059 0.070225703 0.043291872 -0.0081693964 -200.66306 0 1001400 -200.66306 -200.66306 -0.0070598797 -0.0090237323 -0.0055690166 -0.0065868902 -200.66306 0 1001500 -200.66306 -200.66306 -0.011546077 -0.01808653 -0.0087358731 -0.0078158274 -200.66306 0 1001600 -200.66306 -200.66306 6.0611257e-05 9.5733072e-05 3.0811414e-05 5.5289284e-05 -200.66306 0 1001668 -200.66306 -200.66306 -5.4209837e-07 3.8065483e-07 -2.5938437e-06 5.8689378e-07 -200.66306 0 Loop time of 12.8434 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 = linesearch alpha is zero Energy initial, next-to-last, final = -200.661963339 -200.663061673 -200.663061673 Force two-norm initial, final = 0.382683 2.6087e-08 Force max component initial, final = 0.328056 1.05009e-08 Final line search alpha, max atom move = 0.5 5.25044e-09 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.721 | 11.721 | 11.721 | 0.0 | 91.26 Neigh | 0.36521 | 0.36521 | 0.36521 | 0.0 | 2.84 Comm | 0.23757 | 0.23757 | 0.23757 | 0.0 | 1.85 Output | 0.00044656 | 0.00044656 | 0.00044656 | 0.0 | 0.00 Modify | 0.0016651 | 0.0016651 | 0.0016651 | 0.0 | 0.01 Other | | 0.5171 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74934 ave 74934 max 74934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74934 Ave neighs/atom = 645.983 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 : 1001668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001668 -200.69346 -200.69346 -9.9225304 -26.193956 50.01917 -53.592805 -200.69346 0 1001700 -200.69394 -200.69394 1.8555752 2.022705 2.021947 1.5220735 -200.69394 0 1001800 -200.69398 -200.69398 -0.047742249 -0.01045201 -0.049292341 -0.083482396 -200.69398 0 1001900 -200.69398 -200.69398 -0.040576295 -0.087379588 -0.026920457 -0.0074288401 -200.69398 0 1002000 -200.69398 -200.69398 -0.037281415 -0.078945538 -0.11096586 0.078067153 -200.69398 0 1002100 -200.69399 -200.69399 0.021737008 -0.0013798723 -0.039984447 0.10657534 -200.69399 0 1002200 -200.69399 -200.69399 0.00018881972 0.00054119326 2.3379656e-05 1.886236e-06 -200.69399 0 1002300 -200.69399 -200.69399 3.124565e-05 6.9371485e-05 9.147424e-06 1.5218041e-05 -200.69399 0 1002373 -200.69399 -200.69399 -1.2521804e-11 1.3207704e-08 -9.7218256e-09 -3.5234435e-09 -200.69399 0 Loop time of 11.3014 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 = -200.693462861 -200.693985318 -200.693985318 Force two-norm initial, final = 0.318262 3.58184e-09 Force max component initial, final = 0.217014 7.35035e-10 Final line search alpha, max atom move = 1 7.35035e-10 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.423 | 10.423 | 10.423 | 0.0 | 92.23 Neigh | 0.26851 | 0.26851 | 0.26851 | 0.0 | 2.38 Comm | 0.12986 | 0.12986 | 0.12986 | 0.0 | 1.15 Output | 0.00042605 | 0.00042605 | 0.00042605 | 0.0 | 0.00 Modify | 0.001492 | 0.001492 | 0.001492 | 0.0 | 0.01 Other | | 0.4784 | | | 4.23 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: 74914 ave 74914 max 74914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74914 Ave neighs/atom = 645.81 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 : 1002373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002373 -200.70886 -200.70886 -5.0479906 -42.663326 53.62174 -26.102387 -200.70886 0 1002400 -200.70903 -200.70903 0.61447387 0.41013439 -0.053383088 1.4866703 -200.70903 0 1002500 -200.70904 -200.70904 0.057929916 -0.0850748 0.0035482001 0.25531635 -200.70904 0 1002600 -200.70904 -200.70904 -0.00067146676 -0.0058619687 0.001191809 0.0026557594 -200.70904 0 1002700 -200.70904 -200.70904 5.0018435e-05 0.00035952365 0.00013377654 -0.00034324489 -200.70904 0 1002800 -200.70904 -200.70904 3.8486763e-06 9.6484527e-05 -9.1480169e-05 6.5416712e-06 -200.70904 0 1002875 -200.70904 -200.70904 3.2395762e-08 -2.8279768e-07 -2.3163147e-07 6.1161644e-07 -200.70904 0 Loop time of 8.00049 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 = -200.708859928 -200.709040317 -200.709040317 Force two-norm initial, final = 0.297711 2.91283e-09 Force max component initial, final = 0.217113 2.47658e-09 Final line search alpha, max atom move = 1 2.47658e-09 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4255 | 7.4255 | 7.4255 | 0.0 | 92.81 Neigh | 0.13196 | 0.13196 | 0.13196 | 0.0 | 1.65 Comm | 0.13421 | 0.13421 | 0.13421 | 0.0 | 1.68 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.00 Modify | 0.0010488 | 0.0010488 | 0.0010488 | 0.0 | 0.01 Other | | 0.3075 | | | 3.84 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: 74826 ave 74826 max 74826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74826 Ave neighs/atom = 645.052 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 : 1002875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002875 -200.70942 -200.70942 0.27114812 -55.308092 55.959475 0.16206126 -200.70942 0 1002900 -200.70951 -200.70951 -0.12624176 -0.1288551 -0.037949054 -0.21192113 -200.70951 0 1003000 -200.70951 -200.70951 -0.30097176 -0.49874389 -0.078043591 -0.32612779 -200.70951 0 1003100 -200.70951 -200.70951 -0.020254969 -0.040527591 -0.017146171 -0.0030911463 -200.70951 0 1003200 -200.70951 -200.70951 -0.031587019 -0.057933906 -0.0063348376 -0.030492314 -200.70951 0 1003300 -200.70951 -200.70951 0.015682926 0.0096618324 0.032121456 0.00526549 -200.70951 0 1003400 -200.70951 -200.70951 0.0002259752 -0.00043754107 0.0016323797 -0.00051691304 -200.70951 0 1003500 -200.70951 -200.70951 0.00015112132 2.5687661e-05 0.00031040505 0.00011727124 -200.70951 0 1003600 -200.70951 -200.70951 -1.2968295e-07 -5.2978811e-06 -4.4969397e-06 9.405772e-06 -200.70951 0 1003700 -200.70951 -200.70951 -2.5126909e-09 2.8513215e-09 -1.3684202e-08 3.2948079e-09 -200.70951 0 1003800 -200.70951 -200.70951 1.0430785e-10 4.9290668e-10 7.8764464e-11 -2.5874759e-10 -200.70951 0 1003805 -200.70951 -200.70951 -1.7391456e-11 -1.3301219e-10 2.481763e-10 -1.6733848e-10 -200.70951 0 Loop time of 14.4921 on 1 procs for 930 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.709422104 -200.709508286 -200.709508286 Force two-norm initial, final = 0.318604 2.97981e-12 Force max component initial, final = 0.226568 1.00446e-12 Final line search alpha, max atom move = 1 1.00446e-12 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.607 | 13.607 | 13.607 | 0.0 | 93.89 Neigh | 0.0038981 | 0.0038981 | 0.0038981 | 0.0 | 0.03 Comm | 0.23267 | 0.23267 | 0.23267 | 0.0 | 1.61 Output | 0.0087414 | 0.0087414 | 0.0087414 | 0.0 | 0.06 Modify | 0.0019517 | 0.0019517 | 0.0019517 | 0.0 | 0.01 Other | | 0.638 | | | 4.40 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: 74806 ave 74806 max 74806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74806 Ave neighs/atom = 644.879 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 : 1003805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003805 -200.69793 -200.69793 3.3565875 -64.607458 55.07851 19.59871 -200.69793 0 1003900 -200.69809 -200.69809 0.74056263 1.143997 0.40401503 0.67367587 -200.69809 0 1004000 -200.69809 -200.69809 -0.014352025 0.022126114 -0.037238278 -0.027943911 -200.69809 0 1004100 -200.69809 -200.69809 -0.019373143 -0.068758166 -0.003921889 0.014560627 -200.69809 0 1004200 -200.69809 -200.69809 0.010212057 0.0066125864 0.012126516 0.011897067 -200.69809 0 1004300 -200.69809 -200.69809 -6.4860531e-05 -0.0025703288 0.0058467249 -0.0034709778 -200.69809 0 1004400 -200.69809 -200.69809 0.0074808081 0.0004845189 0.0090460113 0.012911894 -200.69809 0 1004500 -200.69809 -200.69809 0.00024601457 -0.0014201834 -0.0017608483 0.0039190754 -200.69809 0 1004600 -200.69809 -200.69809 -0.0014710882 -0.0020766039 -0.0017968525 -0.00053980825 -200.69809 0 1004692 -200.69809 -200.69809 -0.00010362511 -0.00078308403 2.5052405e-05 0.00044715631 -200.69809 0 Loop time of 14.011 on 1 procs for 887 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.697931728 -200.698093247 -200.698093247 Force two-norm initial, final = 0.353188 3.90302e-06 Force max component initial, final = 0.261583 3.17191e-06 Final line search alpha, max atom move = 1 3.17191e-06 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.097 | 13.097 | 13.097 | 0.0 | 93.48 Neigh | 0.10143 | 0.10143 | 0.10143 | 0.0 | 0.72 Comm | 0.18682 | 0.18682 | 0.18682 | 0.0 | 1.33 Output | 0.00048018 | 0.00048018 | 0.00048018 | 0.0 | 0.00 Modify | 0.001888 | 0.001888 | 0.001888 | 0.0 | 0.01 Other | | 0.6231 | | | 4.45 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: 74418 ave 74418 max 74418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74418 Ave neighs/atom = 641.534 Neighbor list builds = 27 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 : 1004692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004692 -200.67804 -200.67804 6.8219918 -67.839264 52.869662 35.435578 -200.67804 0 1004700 -200.67825 -200.67825 1.1121074 0.094542748 0.044471442 3.1973079 -200.67825 0 1004800 -200.67832 -200.67832 0.25685223 0.30958246 0.17602082 0.28495341 -200.67832 0 1004900 -200.67833 -200.67833 0.017227258 -0.36511451 0.2745698 0.14222648 -200.67833 0 1005000 -200.67833 -200.67833 -0.044446295 -0.11338283 -0.049114369 0.029158311 -200.67833 0 1005100 -200.67833 -200.67833 0.041271573 0.013310935 0.10713231 0.0033714773 -200.67833 0 1005200 -200.67833 -200.67833 0.0012009886 -0.0062045468 -0.00095836858 0.010765881 -200.67833 0 1005300 -200.67833 -200.67833 -0.00081403716 -0.001201283 -0.0012038307 -3.6997796e-05 -200.67833 0 1005400 -200.67833 -200.67833 7.5896663e-07 -2.3588538e-05 -1.8113963e-05 4.3979401e-05 -200.67833 0 1005500 -200.67833 -200.67833 5.0518886e-08 7.7271651e-08 1.6674197e-07 -9.2456965e-08 -200.67833 0 1005506 -200.67833 -200.67833 1.4128907e-08 -1.4928227e-07 1.1730626e-07 7.4362732e-08 -200.67833 0 Loop time of 13.215 on 1 procs for 814 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.678037001 -200.678329328 -200.678329328 Force two-norm initial, final = 0.377726 8.36909e-10 Force max component initial, final = 0.274674 6.04712e-10 Final line search alpha, max atom move = 1 6.04712e-10 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.009 | 12.009 | 12.009 | 0.0 | 90.87 Neigh | 0.41504 | 0.41504 | 0.41504 | 0.0 | 3.14 Comm | 0.27433 | 0.27433 | 0.27433 | 0.0 | 2.08 Output | 0.0004971 | 0.0004971 | 0.0004971 | 0.0 | 0.00 Modify | 0.013963 | 0.013963 | 0.013963 | 0.0 | 0.11 Other | | 0.5022 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74194 ave 74194 max 74194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74194 Ave neighs/atom = 639.603 Neighbor list builds = 96 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 : 1005506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005506 -200.65365 -200.65365 7.9284576 -66.652479 47.694876 42.742976 -200.65365 0 1005600 -200.65402 -200.65402 -1.1720599 -0.11285445 -2.396003 -1.0073221 -200.65402 0 1005700 -200.65402 -200.65402 -0.21846243 -0.20491479 -0.38759981 -0.062872696 -200.65402 0 1005800 -200.65402 -200.65402 0.30590155 0.87934968 -0.1936673 0.23202227 -200.65402 0 1005900 -200.65403 -200.65403 -0.02811939 -0.038183932 -0.0632936 0.017119361 -200.65403 0 1006000 -200.65403 -200.65403 -0.006892457 -0.012176244 -0.033564947 0.02506382 -200.65403 0 1006100 -200.65403 -200.65403 0.007281713 -0.0015160819 0.0043535218 0.019007699 -200.65403 0 1006200 -200.65403 -200.65403 0.00053566648 0.00070384179 0.00033159933 0.00057155832 -200.65403 0 1006300 -200.65403 -200.65403 -3.1968261e-05 -6.4009219e-06 -5.1942323e-05 -3.7561537e-05 -200.65403 0 1006400 -200.65403 -200.65403 -7.8145329e-07 1.6320405e-07 -1.0576412e-06 -1.4499227e-06 -200.65403 0 1006500 -200.65403 -200.65403 -5.9186644e-09 -4.7362882e-09 2.4050507e-08 -3.7070212e-08 -200.65403 0 1006600 -200.65403 -200.65403 -1.2593221e-08 4.4496434e-09 -4.1794059e-08 -4.3524791e-10 -200.65403 0 1006670 -200.65403 -200.65403 -1.637572e-10 -2.7204334e-09 -5.9000638e-11 2.2881624e-09 -200.65403 0 Loop time of 18.4204 on 1 procs for 1164 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.653650245 -200.654026003 -200.654026003 Force two-norm initial, final = 0.375923 1.82905e-11 Force max component initial, final = 0.269884 1.10204e-11 Final line search alpha, max atom move = 1 1.10204e-11 Iterations, force evaluations = 1164 2326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.168 | 17.168 | 17.168 | 0.0 | 93.20 Neigh | 0.24298 | 0.24298 | 0.24298 | 0.0 | 1.32 Comm | 0.25698 | 0.25698 | 0.25698 | 0.0 | 1.40 Output | 0.00065327 | 0.00065327 | 0.00065327 | 0.0 | 0.00 Modify | 0.01475 | 0.01475 | 0.01475 | 0.0 | 0.08 Other | | 0.7372 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74206 ave 74206 max 74206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74206 Ave neighs/atom = 639.707 Neighbor list builds = 56 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1006670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006670 -200.62838 -200.62838 8.5279133 -60.741749 41.308989 45.016501 -200.62838 0 1006700 -200.62873 -200.62873 -1.6633027 -3.5298416 -0.82414192 -0.63592459 -200.62873 0 1006800 -200.62876 -200.62876 -0.33210639 -0.12620155 -1.097853 0.22773541 -200.62876 0 1006900 -200.62876 -200.62876 -0.14127165 -0.33101367 0.12308169 -0.21588297 -200.62876 0 1007000 -200.62877 -200.62877 0.230856 0.32339567 0.029011184 0.34016114 -200.62877 0 1007100 -200.62877 -200.62877 0.020735945 0.069610276 0.066104224 -0.073506665 -200.62877 0 1007200 -200.62877 -200.62877 -0.00015423786 5.4991676e-05 0.0049490362 -0.0054667415 -200.62877 0 1007300 -200.62877 -200.62877 -0.0015668594 -0.0045901928 -0.0017553091 0.0016449236 -200.62877 0 1007400 -200.62877 -200.62877 -0.0024303325 -0.0037268306 -0.00083484865 -0.0027293184 -200.62877 0 1007500 -200.62877 -200.62877 -0.00012452156 -0.00031015959 7.2543332e-05 -0.0001359484 -200.62877 0 1007581 -200.62877 -200.62877 0.00033191631 0.00062256994 3.7440333e-05 0.00033573867 -200.62877 0 Loop time of 14.5788 on 1 procs for 911 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.628384677 -200.628767522 -200.628767522 Force two-norm initial, final = 0.350767 2.94615e-06 Force max component initial, final = 0.245965 2.52206e-06 Final line search alpha, max atom move = 1 2.52206e-06 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.576 | 13.576 | 13.576 | 0.0 | 93.12 Neigh | 0.2335 | 0.2335 | 0.2335 | 0.0 | 1.60 Comm | 0.20708 | 0.20708 | 0.20708 | 0.0 | 1.42 Output | 0.0005188 | 0.0005188 | 0.0005188 | 0.0 | 0.00 Modify | 0.0019429 | 0.0019429 | 0.0019429 | 0.0 | 0.01 Other | | 0.5601 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73978 ave 73978 max 73978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73978 Ave neighs/atom = 637.741 Neighbor list builds = 66 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 : 1007581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007581 -200.60531 -200.60531 7.3370705 -51.958313 33.174604 40.794921 -200.60531 0 1007600 -200.60556 -200.60556 2.3583939 -1.8712879 4.328494 4.6179756 -200.60556 0 1007700 -200.60562 -200.60562 0.21256164 -0.035927867 0.66225784 0.011354953 -200.60562 0 1007800 -200.60562 -200.60562 0.14174712 -0.42944434 0.94687708 -0.092191388 -200.60562 0 1007900 -200.60562 -200.60562 -0.013679667 0.017939593 -0.026067264 -0.032911331 -200.60562 0 1008000 -200.60562 -200.60562 0.05950603 0.032823323 0.068513341 0.077181426 -200.60562 0 1008100 -200.60562 -200.60562 0.0053667664 -0.0041875081 0.0066197108 0.013668097 -200.60562 0 1008200 -200.60562 -200.60562 0.001226241 0.00090973576 0.0011677035 0.0016012838 -200.60562 0 1008300 -200.60562 -200.60562 0.00027706086 0.00026790471 0.00027810079 0.00028517708 -200.60562 0 1008346 -200.60562 -200.60562 -5.3131822e-08 1.525036e-06 5.92383e-07 -2.2768144e-06 -200.60562 0 Loop time of 12.2046 on 1 procs for 765 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.605314994 -200.605620131 -200.605620131 Force two-norm initial, final = 0.301205 9.80346e-08 Force max component initial, final = 0.210411 2.34867e-08 Final line search alpha, max atom move = 0.5 1.17433e-08 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.285 | 11.285 | 11.285 | 0.0 | 92.47 Neigh | 0.19157 | 0.19157 | 0.19157 | 0.0 | 1.57 Comm | 0.18908 | 0.18908 | 0.18908 | 0.0 | 1.55 Output | 0.00046325 | 0.00046325 | 0.00046325 | 0.0 | 0.00 Modify | 0.0016224 | 0.0016224 | 0.0016224 | 0.0 | 0.01 Other | | 0.5364 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74194 ave 74194 max 74194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74194 Ave neighs/atom = 639.603 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 : 1008346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008346 -200.58682 -200.58682 6.4460968 -39.079214 24.699724 33.717781 -200.58682 0 1008400 -200.58701 -200.58701 0.72156401 -1.406633 1.3278285 2.2434965 -200.58701 0 1008500 -200.58701 -200.58701 -0.4188833 -0.52611484 -0.038231129 -0.69230393 -200.58701 0 1008600 -200.58701 -200.58701 -0.47739513 -0.94407343 -0.2766086 -0.21150336 -200.58701 0 1008700 -200.58701 -200.58701 -0.45065187 -0.78971126 -0.21442038 -0.34782397 -200.58701 0 1008800 -200.58701 -200.58701 -0.0079229345 -0.020461617 -0.038395707 0.035088521 -200.58701 0 1008900 -200.58701 -200.58701 0.0032213773 0.017556116 -0.014344697 0.0064527124 -200.58701 0 1009000 -200.58701 -200.58701 -0.017824378 -0.0074684018 -0.031245714 -0.014759019 -200.58701 0 1009100 -200.58701 -200.58701 0.0012157245 0.00049303401 0.0023120433 0.00084209628 -200.58701 0 1009200 -200.58701 -200.58701 -0.00076272596 0.0035789657 0.00015709378 -0.0060242373 -200.58701 0 1009213 -200.58701 -200.58701 -0.00088326226 -0.0032030503 0.00011405039 0.00043921313 -200.58701 0 Loop time of 13.7467 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 = -200.586816747 -200.587012679 -200.587012679 Force two-norm initial, final = 0.233285 1.56893e-05 Force max component initial, final = 0.158265 1.29754e-05 Final line search alpha, max atom move = 1 1.29754e-05 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.935 | 12.935 | 12.935 | 0.0 | 94.09 Neigh | 0.14739 | 0.14739 | 0.14739 | 0.0 | 1.07 Comm | 0.20324 | 0.20324 | 0.20324 | 0.0 | 1.48 Output | 0.00052476 | 0.00052476 | 0.00052476 | 0.0 | 0.00 Modify | 0.0018284 | 0.0018284 | 0.0018284 | 0.0 | 0.01 Other | | 0.4592 | | | 3.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74138 ave 74138 max 74138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74138 Ave neighs/atom = 639.121 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 : 1009213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009213 -200.5746 -200.5746 4.0840571 -24.947052 15.509202 21.690022 -200.5746 0 1009300 -200.57469 -200.57469 0.15878043 0.043773341 -0.086379406 0.51894736 -200.57469 0 1009400 -200.57469 -200.57469 -0.015878996 -0.00061039623 0.015943356 -0.062969948 -200.57469 0 1009500 -200.57469 -200.57469 0.0020663066 0.0089733042 -0.00020669029 -0.0025676942 -200.57469 0 1009600 -200.57469 -200.57469 0.0062631814 0.021594138 -0.0014389079 -0.0013656859 -200.57469 0 1009700 -200.57469 -200.57469 -0.024875295 0.0018650059 -0.042207164 -0.034283726 -200.57469 0 1009773 -200.57469 -200.57469 -0.004247178 -0.0041272122 -0.0077389921 -0.0008753298 -200.57469 0 Loop time of 8.93474 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 = -200.574604109 -200.574689021 -200.574689021 Force two-norm initial, final = 0.148968 3.79806e-05 Force max component initial, final = 0.101038 3.13419e-05 Final line search alpha, max atom move = 1 3.13419e-05 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.304 | 8.304 | 8.304 | 0.0 | 92.94 Neigh | 0.14326 | 0.14326 | 0.14326 | 0.0 | 1.60 Comm | 0.11675 | 0.11675 | 0.11675 | 0.0 | 1.31 Output | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 0.00 Modify | 0.0011811 | 0.0011811 | 0.0011811 | 0.0 | 0.01 Other | | 0.3693 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9394 ave 9394 max 9394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74154 ave 74154 max 74154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74154 Ave neighs/atom = 639.259 Neighbor list builds = 32 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1009773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009773 -200.5697 -200.5697 1.9211881 -9.9459701 6.1139656 9.5955687 -200.5697 0 1009800 -200.56972 -200.56972 0.0036381948 0.03928618 0.033394721 -0.061766316 -200.56972 0 1009900 -200.56972 -200.56972 0.12914757 0.11892499 0.073826178 0.19469155 -200.56972 0 1010000 -200.56972 -200.56972 -0.033998777 -0.11063961 -0.090471529 0.099114807 -200.56972 0 1010100 -200.56972 -200.56972 0.06762404 0.014935396 0.17113561 0.016801109 -200.56972 0 1010200 -200.56972 -200.56972 -0.0018311778 -0.00028445582 0.0055820588 -0.010791136 -200.56972 0 1010300 -200.56972 -200.56972 0.0057588919 0.0042686552 0.0026544525 0.010353568 -200.56972 0 1010400 -200.56972 -200.56972 0.0010008874 0.0047164635 0.0004711885 -0.0021849897 -200.56972 0 1010453 -200.56972 -200.56972 0.0035690765 0.0047872008 0.0010408066 0.0048792221 -200.56972 0 Loop time of 10.6904 on 1 procs for 680 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.569704283 -200.569720811 -200.569720811 Force two-norm initial, final = 0.0617025 3.39369e-05 Force max component initial, final = 0.0402834 1.97615e-05 Final line search alpha, max atom move = 1 1.97615e-05 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.031 | 10.031 | 10.031 | 0.0 | 93.84 Neigh | 0.032358 | 0.032358 | 0.032358 | 0.0 | 0.30 Comm | 0.20032 | 0.20032 | 0.20032 | 0.0 | 1.87 Output | 0.00041628 | 0.00041628 | 0.00041628 | 0.0 | 0.00 Modify | 0.0014558 | 0.0014558 | 0.0014558 | 0.0 | 0.01 Other | | 0.4244 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74150 ave 74150 max 74150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74150 Ave neighs/atom = 639.224 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1010453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010453 -200.5725 -200.5725 -0.84891105 5.5092707 -3.3164696 -4.7395342 -200.5725 0 1010500 -200.5725 -200.5725 -0.31344604 -0.35512135 0.19034993 -0.7755667 -200.5725 0 1010600 -200.5725 -200.5725 0.17181897 -0.039335171 0.18782226 0.36696982 -200.5725 0 1010700 -200.5725 -200.5725 -0.066328472 -0.10881837 -0.12359409 0.033427042 -200.5725 0 1010800 -200.5725 -200.5725 0.013052607 0.078634052 -0.022319579 -0.017156652 -200.5725 0 1010900 -200.5725 -200.5725 -0.0042178793 -0.0059438066 -0.0051738993 -0.0015359321 -200.5725 0 1011000 -200.5725 -200.5725 -0.00039406495 -0.0018149807 -0.00010719151 0.00073997737 -200.5725 0 1011100 -200.5725 -200.5725 0.00016194126 0.00057096232 -0.00030077978 0.00021564124 -200.5725 0 1011200 -200.5725 -200.5725 -1.8226212e-06 1.6329112e-06 -6.2539418e-06 -8.4683305e-07 -200.5725 0 1011229 -200.5725 -200.5725 -9.854619e-07 -4.2691817e-06 2.4589378e-06 -1.1461418e-06 -200.5725 0 Loop time of 12.2412 on 1 procs for 776 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.572496421 -200.572502653 -200.572502653 Force two-norm initial, final = 0.0327364 2.73947e-07 Force max component initial, final = 0.0223141 6.06972e-08 Final line search alpha, max atom move = 0.5 3.03486e-08 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.442 | 11.442 | 11.442 | 0.0 | 93.47 Neigh | 0.044053 | 0.044053 | 0.044053 | 0.0 | 0.36 Comm | 0.19739 | 0.19739 | 0.19739 | 0.0 | 1.61 Output | 0.00046563 | 0.00046563 | 0.00046563 | 0.0 | 0.00 Modify | 0.026118 | 0.026118 | 0.026118 | 0.0 | 0.21 Other | | 0.5313 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74162 ave 74162 max 74162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74162 Ave neighs/atom = 639.328 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 : 1011229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011229 -200.58276 -200.58276 -3.2732351 20.726297 -12.802156 -17.743846 -200.58276 0 1011300 -200.58281 -200.58281 -0.54898139 -0.38295276 -0.707327 -0.5566644 -200.58281 0 1011400 -200.58281 -200.58281 0.33144952 0.039582611 0.15594142 0.79882453 -200.58281 0 1011500 -200.58281 -200.58281 -0.096595237 -0.17281917 -0.13092735 0.013960803 -200.58281 0 1011600 -200.58281 -200.58281 0.016398082 0.019732552 0.019446627 0.010015067 -200.58281 0 1011700 -200.58281 -200.58281 0.0078257212 0.0089577257 0.0080647068 0.0064547311 -200.58281 0 1011800 -200.58281 -200.58281 -2.0751774e-05 -0.00058608017 -0.00038594334 0.00090976818 -200.58281 0 1011850 -200.58281 -200.58281 0.00020795857 0.0005287629 0.0007621513 -0.00066703848 -200.58281 0 Loop time of 9.85475 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 = -200.582755353 -200.582814289 -200.582814289 Force two-norm initial, final = 0.122961 5.19496e-06 Force max component initial, final = 0.0839468 3.08706e-06 Final line search alpha, max atom move = 1 3.08706e-06 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1979 | 9.1979 | 9.1979 | 0.0 | 93.33 Neigh | 0.087753 | 0.087753 | 0.087753 | 0.0 | 0.89 Comm | 0.14568 | 0.14568 | 0.14568 | 0.0 | 1.48 Output | 0.00034189 | 0.00034189 | 0.00034189 | 0.0 | 0.00 Modify | 0.0013034 | 0.0013034 | 0.0013034 | 0.0 | 0.01 Other | | 0.4218 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74150 ave 74150 max 74150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74150 Ave neighs/atom = 639.224 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 : 1011850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011850 -200.59961 -200.59961 -5.6650938 34.586319 -21.905982 -29.675618 -200.59961 0 1011900 -200.59976 -200.59976 -0.1701207 -0.24683468 -0.065203301 -0.19832413 -200.59976 0 1012000 -200.59977 -200.59977 -0.062628317 -0.23140123 -0.19924532 0.2427616 -200.59977 0 1012100 -200.59977 -200.59977 -0.22474337 -0.13383539 -0.18116023 -0.35923449 -200.59977 0 1012200 -200.59977 -200.59977 -0.24371724 -0.24606466 -0.19840321 -0.28668386 -200.59977 0 1012300 -200.59977 -200.59977 -0.003069338 -0.016631827 0.0070091234 0.00041468923 -200.59977 0 1012376 -200.59977 -200.59977 0.00051084628 0.0024461319 -0.005638503 0.0047249099 -200.59977 0 Loop time of 8.36488 on 1 procs for 526 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.599613347 -200.599770633 -200.599770633 Force two-norm initial, final = 0.206191 3.314e-05 Force max component initial, final = 0.14008 2.28385e-05 Final line search alpha, max atom move = 1 2.28385e-05 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8095 | 7.8095 | 7.8095 | 0.0 | 93.36 Neigh | 0.09494 | 0.09494 | 0.09494 | 0.0 | 1.13 Comm | 0.12833 | 0.12833 | 0.12833 | 0.0 | 1.53 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.00 Modify | 0.0092657 | 0.0092657 | 0.0092657 | 0.0 | 0.11 Other | | 0.3226 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9370 ave 9370 max 9370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74146 ave 74146 max 74146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74146 Ave neighs/atom = 639.19 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 : 1012376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012376 -200.62155 -200.62155 -7.1282331 47.250201 -30.38781 -38.247091 -200.62155 0 1012400 -200.6218 -200.6218 1.9617878 -0.94272708 5.30874 1.5193504 -200.6218 0 1012500 -200.62182 -200.62182 0.04395599 -0.042614403 -0.35077956 0.52526193 -200.62182 0 1012600 -200.62182 -200.62182 -0.073029292 -0.033794167 -0.036253039 -0.14904067 -200.62182 0 1012700 -200.62182 -200.62182 0.066236582 -0.051741188 0.032060853 0.21839008 -200.62182 0 1012800 -200.62182 -200.62182 -0.035199548 -0.041185754 0.032481009 -0.096893901 -200.62182 0 1012900 -200.62182 -200.62182 0.00016777916 0.0001716948 0.00023826536 9.3377338e-05 -200.62182 0 1013000 -200.62182 -200.62182 -6.186787e-07 -8.4997336e-06 -5.2773022e-06 1.1921e-05 -200.62182 0 1013100 -200.62182 -200.62182 -5.5568479e-07 5.6957703e-07 -4.5415427e-07 -1.7824771e-06 -200.62182 0 1013123 -200.62182 -200.62182 -2.228481e-10 -1.1138246e-08 3.0118358e-08 -1.9648656e-08 -200.62182 0 Loop time of 11.8847 on 1 procs for 747 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.621552565 -200.621821635 -200.621821635 Force two-norm initial, final = 0.276982 3.38401e-10 Force max component initial, final = 0.191361 1.21992e-10 Final line search alpha, max atom move = 1 1.21992e-10 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.928 | 10.928 | 10.928 | 0.0 | 91.95 Neigh | 0.22135 | 0.22135 | 0.22135 | 0.0 | 1.86 Comm | 0.25567 | 0.25567 | 0.25567 | 0.0 | 2.15 Output | 0.00045943 | 0.00045943 | 0.00045943 | 0.0 | 0.00 Modify | 0.013799 | 0.013799 | 0.013799 | 0.0 | 0.12 Other | | 0.465 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73934 ave 73934 max 73934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73934 Ave neighs/atom = 637.362 Neighbor list builds = 45 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 : 1013123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013123 -200.64638 -200.64638 -8.258865 56.820023 -38.223333 -43.373284 -200.64638 0 1013200 -200.64673 -200.64673 -3.7681582 -2.5122683 -4.3101275 -4.4820788 -200.64673 0 1013300 -200.64674 -200.64674 -0.013580197 -0.49616967 0.32675423 0.12867485 -200.64674 0 1013400 -200.64674 -200.64674 -0.076204118 -0.12552896 -0.11421948 0.011136082 -200.64674 0 1013500 -200.64674 -200.64674 -0.0021192783 0.0028406506 0.010102662 -0.019301147 -200.64674 0 1013600 -200.64674 -200.64674 -0.079835075 -0.11120421 -0.055848411 -0.072452604 -200.64674 0 1013700 -200.64674 -200.64674 0.028034288 0.036895912 0.016327554 0.030879398 -200.64674 0 1013800 -200.64674 -200.64674 -0.011696811 0.0003681883 -0.011136704 -0.024321917 -200.64674 0 1013900 -200.64674 -200.64674 -0.00035421986 -0.00066743012 2.751619e-05 -0.00042274564 -200.64674 0 1014000 -200.64674 -200.64674 0.00057695585 0.00090752894 0.00038802652 0.00043531211 -200.64674 0 1014100 -200.64674 -200.64674 0.00014609183 0.0005609026 -0.00029771365 0.00017508654 -200.64674 0 1014200 -200.64674 -200.64674 -8.0056259e-06 0.00067081337 -0.00035952153 -0.00033530872 -200.64674 0 1014300 -200.64674 -200.64674 -1.226156e-08 3.6603636e-06 -2.6531162e-06 -1.044032e-06 -200.64674 0 1014400 -200.64674 -200.64674 1.172026e-08 -6.3677997e-09 3.8795617e-07 -3.4642759e-07 -200.64674 0 1014500 -200.64674 -200.64674 -6.5734343e-09 -2.12145e-09 2.6044148e-09 -2.0203268e-08 -200.64674 0 1014519 -200.64674 -200.64674 -6.4465025e-09 6.7536333e-08 -2.9051069e-08 -5.7824771e-08 -200.64674 0 Loop time of 22.1777 on 1 procs for 1396 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.646380612 -200.646736456 -200.646736456 Force two-norm initial, final = 0.330123 4.15264e-10 Force max component initial, final = 0.230104 2.73392e-10 Final line search alpha, max atom move = 1 2.73392e-10 Iterations, force evaluations = 1396 2791 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.645 | 20.645 | 20.645 | 0.0 | 93.09 Neigh | 0.30532 | 0.30532 | 0.30532 | 0.0 | 1.38 Comm | 0.40364 | 0.40364 | 0.40364 | 0.0 | 1.82 Output | 0.013031 | 0.013031 | 0.013031 | 0.0 | 0.06 Modify | 0.011136 | 0.011136 | 0.011136 | 0.0 | 0.05 Other | | 0.7993 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74162 ave 74162 max 74162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74162 Ave neighs/atom = 639.328 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 : 1014519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014519 -200.67124 -200.67124 -8.112624 63.598025 -44.958592 -42.977305 -200.67124 0 1014600 -200.6716 -200.6716 -1.7718333 -5.8247355 0.89839836 -0.38916284 -200.6716 0 1014700 -200.67162 -200.67162 0.45080318 0.88983482 0.52895251 -0.066377789 -200.67162 0 1014800 -200.67162 -200.67162 0.019855456 -0.14868656 0.064464445 0.14378849 -200.67162 0 1014900 -200.67162 -200.67162 -0.0069929125 0.029876937 -0.00025928118 -0.050596393 -200.67162 0 1015000 -200.67162 -200.67162 -0.015419922 -0.0013364385 -0.01386726 -0.031056067 -200.67162 0 1015100 -200.67162 -200.67162 0.005832627 0.0015783338 -6.799094e-06 0.015926346 -200.67162 0 1015200 -200.67162 -200.67162 -0.0079788962 -0.00040471466 -0.0045862077 -0.018945766 -200.67162 0 1015251 -200.67162 -200.67162 9.6025877e-06 4.6637825e-05 4.1581086e-05 -5.9411148e-05 -200.67162 0 Loop time of 11.7712 on 1 procs for 732 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.671243602 -200.671619848 -200.671619848 Force two-norm initial, final = 0.361904 1.51634e-06 Force max component initial, final = 0.257537 3.96607e-07 Final line search alpha, max atom move = 0.5 1.98303e-07 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.811 | 10.811 | 10.811 | 0.0 | 91.84 Neigh | 0.28567 | 0.28567 | 0.28567 | 0.0 | 2.43 Comm | 0.22612 | 0.22612 | 0.22612 | 0.0 | 1.92 Output | 0.00041056 | 0.00041056 | 0.00041056 | 0.0 | 0.00 Modify | 0.013811 | 0.013811 | 0.013811 | 0.0 | 0.12 Other | | 0.4342 | | | 3.69 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: 74158 ave 74158 max 74158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74158 Ave neighs/atom = 639.293 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 : 1015251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015251 -200.69271 -200.69271 -7.1621244 66.25798 -50.446901 -37.297452 -200.69271 0 1015300 -200.69301 -200.69301 -0.58704636 -0.070778397 -1.241472 -0.44888867 -200.69301 0 1015400 -200.69302 -200.69302 -0.047501957 0.088243431 -0.11571399 -0.11503532 -200.69302 0 1015500 -200.69302 -200.69302 0.0068166036 -0.068089777 -0.030227124 0.11876671 -200.69302 0 1015600 -200.69302 -200.69302 -0.010119333 -0.010687944 0.01244933 -0.032119387 -200.69302 0 1015700 -200.69302 -200.69302 -0.0016475501 -0.0016098932 0.0073823923 -0.010715149 -200.69302 0 1015800 -200.69302 -200.69302 -0.0047272635 -0.008991031 -0.0062236234 0.0010328637 -200.69302 0 1015900 -200.69302 -200.69302 0.001225744 0.0024999091 -0.0028797528 0.0040570757 -200.69302 0 1015935 -200.69302 -200.69302 0.000230026 -0.00073229181 0.00011838615 0.0013039836 -200.69302 0 Loop time of 10.846 on 1 procs for 684 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.692707066 -200.693021235 -200.693021235 Force two-norm initial, final = 0.370705 1.11862e-05 Force max component initial, final = 0.268292 5.28059e-06 Final line search alpha, max atom move = 1 5.28059e-06 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.04 | 10.04 | 10.04 | 0.0 | 92.57 Neigh | 0.22252 | 0.22252 | 0.22252 | 0.0 | 2.05 Comm | 0.10562 | 0.10562 | 0.10562 | 0.0 | 0.97 Output | 0.00039721 | 0.00039721 | 0.00039721 | 0.0 | 0.00 Modify | 0.0014236 | 0.0014236 | 0.0014236 | 0.0 | 0.01 Other | | 0.4762 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74346 ave 74346 max 74346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74346 Ave neighs/atom = 640.914 Neighbor list builds = 44 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 : 1015935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015935 -200.70696 -200.70696 -4.605519 64.674605 -53.997237 -24.493925 -200.70696 0 1016000 -200.70715 -200.70715 -2.1237535 -1.6947129 -2.5393234 -2.1372243 -200.70715 0 1016100 -200.70715 -200.70715 -0.54781961 -0.68119016 -1.0057888 0.043520175 -200.70715 0 1016200 -200.70715 -200.70715 -0.013385802 -0.052910267 0.21640822 -0.20365536 -200.70715 0 1016300 -200.70715 -200.70715 -0.040211546 -0.27718873 0.0022840412 0.15427005 -200.70715 0 1016400 -200.70715 -200.70715 0.045629952 0.1839322 0.029293544 -0.076335889 -200.70715 0 1016500 -200.70715 -200.70715 0.038406012 0.0074454483 0.027621603 0.080150985 -200.70715 0 1016600 -200.70715 -200.70715 -0.0022724389 0.00026041893 0.0067164327 -0.013794168 -200.70715 0 1016700 -200.70715 -200.70715 -0.0013256636 -0.0026977317 -0.00263453 0.0013552709 -200.70715 0 1016800 -200.70715 -200.70715 0.0017683506 0.0021568784 0.002264954 0.00088321954 -200.70715 0 1016900 -200.70715 -200.70715 -0.0035911487 -0.0038987725 -0.0036895065 -0.0031851669 -200.70715 0 1017000 -200.70715 -200.70715 0.00048276349 0.00015942427 0.00077204104 0.00051682516 -200.70715 0 1017084 -200.70715 -200.70715 1.6397245e-06 1.1204613e-05 -4.1218802e-07 -5.8732512e-06 -200.70715 0 Loop time of 18.1702 on 1 procs for 1149 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.706957538 -200.707151708 -200.707151708 Force two-norm initial, final = 0.355835 7.30186e-08 Force max component initial, final = 0.261865 4.53469e-08 Final line search alpha, max atom move = 1 4.53469e-08 Iterations, force evaluations = 1149 2297 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.871 | 16.871 | 16.871 | 0.0 | 92.85 Neigh | 0.25971 | 0.25971 | 0.25971 | 0.0 | 1.43 Comm | 0.29918 | 0.29918 | 0.29918 | 0.0 | 1.65 Output | 0.00066018 | 0.00066018 | 0.00066018 | 0.0 | 0.00 Modify | 0.0024376 | 0.0024376 | 0.0024376 | 0.0 | 0.01 Other | | 0.7376 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74726 ave 74726 max 74726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74726 Ave neighs/atom = 644.19 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 : 1017084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017084 -200.71025 -200.71025 -0.98978158 58.417597 -55.80269 -5.5842512 -200.71025 0 1017100 -200.71034 -200.71034 0.085526007 0.1220022 0.1632137 -0.028637882 -200.71034 0 1017200 -200.71035 -200.71035 -0.11926513 -0.028137213 -0.14137172 -0.18828647 -200.71035 0 1017300 -200.71035 -200.71035 -0.099670704 -0.096945187 0.037150207 -0.23921713 -200.71035 0 1017400 -200.71035 -200.71035 -0.11864126 -0.24988866 -0.0036811167 -0.10235399 -200.71035 0 1017500 -200.71035 -200.71035 -0.013722262 -0.018766564 -0.082487736 0.060087516 -200.71035 0 1017600 -200.71035 -200.71035 0.005574557 -0.012086384 0.003603892 0.025206163 -200.71035 0 1017700 -200.71035 -200.71035 0.064770537 0.054591392 0.086318406 0.053401813 -200.71035 0 1017800 -200.71035 -200.71035 -0.00028630743 0.00070914728 0.0018618216 -0.0034298912 -200.71035 0 1017900 -200.71035 -200.71035 -0.00021263369 0.006571928 -0.0021387796 -0.0050710495 -200.71035 0 1017932 -200.71035 -200.71035 4.7716471e-05 7.6448438e-05 1.7374443e-05 4.9326531e-05 -200.71035 0 Loop time of 13.2468 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 = -200.710250845 -200.710346445 -200.710346445 Force two-norm initial, final = 0.327944 4.80947e-07 Force max component initial, final = 0.236522 3.09409e-07 Final line search alpha, max atom move = 1 3.09409e-07 Iterations, force evaluations = 848 1695 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.494 | 12.494 | 12.494 | 0.0 | 94.32 Neigh | 0.019559 | 0.019559 | 0.019559 | 0.0 | 0.15 Comm | 0.22527 | 0.22527 | 0.22527 | 0.0 | 1.70 Output | 0.020987 | 0.020987 | 0.020987 | 0.0 | 0.16 Modify | 0.0017791 | 0.0017791 | 0.0017791 | 0.0 | 0.01 Other | | 0.4852 | | | 3.66 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: 74746 ave 74746 max 74746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74746 Ave neighs/atom = 644.362 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 : 1017932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017932 -200.69947 -200.69947 3.6036798 47.203577 -55.187537 18.794999 -200.69947 0 1018000 -200.6996 -200.6996 0.43258096 0.082868746 1.6069528 -0.3920787 -200.6996 0 1018100 -200.6996 -200.6996 -0.15854187 -0.4043122 -0.030104907 -0.041208516 -200.6996 0 1018200 -200.6996 -200.6996 -0.18379814 -0.032571905 -0.14886291 -0.3699596 -200.6996 0 1018300 -200.6996 -200.6996 -0.010407507 0.0075193953 -0.046089373 0.0073474562 -200.6996 0 1018400 -200.6996 -200.6996 -0.001639907 0.0021366625 -0.0037416775 -0.003314706 -200.6996 0 1018500 -200.6996 -200.6996 0.00061374639 0.0004346193 0.0010030184 0.00040360148 -200.6996 0 1018600 -200.6996 -200.6996 -1.787968e-06 -3.149056e-05 5.3131668e-05 -2.7005012e-05 -200.6996 0 1018700 -200.6996 -200.6996 -3.4886666e-06 7.4126359e-06 -8.3967204e-06 -9.4819153e-06 -200.6996 0 1018800 -200.6996 -200.6996 -1.7373013e-06 -5.0570919e-06 -3.3907329e-06 3.2359208e-06 -200.6996 0 1018894 -200.6996 -200.6996 -1.0852992e-07 -6.7071032e-08 -2.4105446e-07 -1.7464272e-08 -200.6996 0 Loop time of 15.0857 on 1 procs for 962 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.69947111 -200.699603868 -200.699603868 Force two-norm initial, final = 0.304166 1.12444e-09 Force max component initial, final = 0.223443 9.76339e-10 Final line search alpha, max atom move = 1 9.76339e-10 Iterations, force evaluations = 962 1923 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.063 | 14.063 | 14.063 | 0.0 | 93.22 Neigh | 0.09237 | 0.09237 | 0.09237 | 0.0 | 0.61 Comm | 0.29536 | 0.29536 | 0.29536 | 0.0 | 1.96 Output | 0.00048637 | 0.00048637 | 0.00048637 | 0.0 | 0.00 Modify | 0.0019729 | 0.0019729 | 0.0019729 | 0.0 | 0.01 Other | | 0.632 | | | 4.19 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: 74762 ave 74762 max 74762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74762 Ave neighs/atom = 644.5 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 : 1018894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018894 -200.6728 -200.6728 8.9712368 32.503565 -52.523526 46.933671 -200.6728 0 1018900 -200.67307 -200.67307 -1.0376917 1.5358896 1.0927864 -5.7417511 -200.67307 0 1019000 -200.67319 -200.67319 -1.4915823 -2.2768965 -2.5623393 0.36448893 -200.67319 0 1019100 -200.67321 -200.67321 0.43993712 -0.44743821 1.2449502 0.52229938 -200.67321 0 1019200 -200.67321 -200.67321 -0.297845 -0.13239016 -0.56281425 -0.19833059 -200.67321 0 1019300 -200.67321 -200.67321 0.0097445494 0.0094185901 -0.0065391877 0.026354246 -200.67321 0 1019400 -200.67321 -200.67321 0.00055801917 -0.0040977225 0.0047554331 0.0010163469 -200.67321 0 1019500 -200.67321 -200.67321 1.6901065e-06 -2.8892581e-06 -5.0474984e-06 1.3007076e-05 -200.67321 0 1019600 -200.67321 -200.67321 6.9654241e-07 6.0672857e-07 9.6448768e-07 5.1841096e-07 -200.67321 0 1019624 -200.67321 -200.67321 -1.1415325e-08 -1.6742025e-08 -2.4394161e-08 6.8902092e-09 -200.67321 0 Loop time of 11.8086 on 1 procs for 730 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.672800071 -200.67320872 -200.67320872 Force two-norm initial, final = 0.316475 2.13064e-09 Force max component initial, final = 0.212663 5.11985e-10 Final line search alpha, max atom move = 0.5 2.55992e-10 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.888 | 10.888 | 10.888 | 0.0 | 92.20 Neigh | 0.32531 | 0.32531 | 0.32531 | 0.0 | 2.75 Comm | 0.16482 | 0.16482 | 0.16482 | 0.0 | 1.40 Output | 0.012676 | 0.012676 | 0.012676 | 0.0 | 0.11 Modify | 0.0015304 | 0.0015304 | 0.0015304 | 0.0 | 0.01 Other | | 0.4164 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74910 ave 74910 max 74910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74910 Ave neighs/atom = 645.776 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 : 1019624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019624 -200.63015 -200.63015 14.212122 14.955485 -48.31096 75.99184 -200.63015 0 1019700 -200.63107 -200.63107 -1.9154462 -2.0435141 -1.7779128 -1.9249116 -200.63107 0 1019800 -200.63109 -200.63109 -0.14618709 0.041055051 -0.097531118 -0.38208521 -200.63109 0 1019900 -200.63109 -200.63109 0.11202719 -0.009561578 -0.11819893 0.46384206 -200.63109 0 1020000 -200.63109 -200.63109 -0.054963837 -0.1059083 -0.076745115 0.017761909 -200.63109 0 1020100 -200.63109 -200.63109 0.19369169 0.30938807 0.031629651 0.24005736 -200.63109 0 1020200 -200.63109 -200.63109 -0.006263098 0.0090981752 0.042270472 -0.070157941 -200.63109 0 1020300 -200.63109 -200.63109 0.0022881204 0.014973383 -0.015714622 0.007605601 -200.63109 0 1020400 -200.63109 -200.63109 0.00012804841 0.00027085102 0.00024016289 -0.00012686869 -200.63109 0 1020500 -200.63109 -200.63109 1.8785727e-06 1.137089e-05 -5.3680775e-06 -3.6709419e-07 -200.63109 0 1020600 -200.63109 -200.63109 -6.2873868e-10 3.4825354e-09 -6.5826075e-09 1.213856e-09 -200.63109 0 1020700 -200.63109 -200.63109 1.6000403e-09 3.9651498e-09 8.7530549e-10 -4.0334424e-11 -200.63109 0 1020800 -200.63109 -200.63109 -6.5886482e-10 -1.3637292e-09 4.5928657e-10 -1.0721519e-09 -200.63109 0 1020900 -200.63109 -200.63109 2.1918448e-10 4.0099187e-10 2.0616836e-11 2.3594472e-10 -200.63109 0 1020937 -200.63109 -200.63109 -4.8483496e-10 6.5553922e-11 -1.3953175e-11 -1.5061056e-09 -200.63109 0 Loop time of 20.7835 on 1 procs for 1313 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.630146547 -200.631090465 -200.631090465 Force two-norm initial, final = 0.374768 6.1466e-12 Force max component initial, final = 0.307707 6.09744e-12 Final line search alpha, max atom move = 1 6.09744e-12 Iterations, force evaluations = 1313 2626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.309 | 19.309 | 19.309 | 0.0 | 92.91 Neigh | 0.34592 | 0.34592 | 0.34592 | 0.0 | 1.66 Comm | 0.30234 | 0.30234 | 0.30234 | 0.0 | 1.45 Output | 0.0089335 | 0.0089335 | 0.0089335 | 0.0 | 0.04 Modify | 0.0027254 | 0.0027254 | 0.0027254 | 0.0 | 0.01 Other | | 0.8146 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74902 ave 74902 max 74902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74902 Ave neighs/atom = 645.707 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 : 1020937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020937 -200.57325 -200.57325 18.991536 -3.2439643 -42.884474 103.10305 -200.57325 0 1021000 -200.57484 -200.57484 -1.4714461 -1.2744578 -3.154574 0.014693444 -200.57484 0 1021100 -200.5749 -200.5749 -0.10180283 -0.034882337 0.20521618 -0.47574235 -200.5749 0 1021200 -200.5749 -200.5749 0.33944577 0.37335764 0.2243885 0.42059118 -200.5749 0 1021300 -200.5749 -200.5749 0.0035105559 -0.015495199 -0.0049188044 0.030945671 -200.5749 0 1021400 -200.5749 -200.5749 -0.007560434 -0.0072061843 -0.0035483518 -0.011926766 -200.5749 0 1021500 -200.5749 -200.5749 0.00015036487 0.00042641928 0.00054342075 -0.00051874542 -200.5749 0 1021600 -200.5749 -200.5749 1.5240505e-07 -8.2977898e-05 -1.3155909e-05 9.6591022e-05 -200.5749 0 1021700 -200.5749 -200.5749 3.4303495e-06 5.7526398e-06 1.9955266e-06 2.5428821e-06 -200.5749 0 1021800 -200.5749 -200.5749 -4.187924e-09 -1.3297799e-08 6.9282439e-08 -6.8548412e-08 -200.5749 0 1021900 -200.5749 -200.5749 -2.7943334e-09 1.9550303e-09 -1.1110734e-08 7.7270317e-10 -200.5749 0 1021994 -200.5749 -200.5749 9.1184059e-11 1.0859541e-10 2.2906791e-10 -6.4111142e-11 -200.5749 0 Loop time of 17.1851 on 1 procs for 1057 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.573253207 -200.574901548 -200.574901548 Force two-norm initial, final = 0.460008 1.26749e-12 Force max component initial, final = 0.417537 9.27979e-13 Final line search alpha, max atom move = 1 9.27979e-13 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.578 | 15.578 | 15.578 | 0.0 | 90.65 Neigh | 0.68361 | 0.68361 | 0.68361 | 0.0 | 3.98 Comm | 0.23731 | 0.23731 | 0.23731 | 0.0 | 1.38 Output | 0.012857 | 0.012857 | 0.012857 | 0.0 | 0.07 Modify | 0.0022006 | 0.0022006 | 0.0022006 | 0.0 | 0.01 Other | | 0.6715 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74886 ave 74886 max 74886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74886 Ave neighs/atom = 645.569 Neighbor list builds = 152 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1021994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021994 -200.5053 -200.5053 22.948623 -20.148487 -36.685052 125.67941 -200.5053 0 1022000 -200.50681 -200.50681 0.059959822 2.7793995 -3.907036 1.307516 -200.50681 0 1022100 -200.50755 -200.50755 -3.1225658 -1.3673708 -4.0181655 -3.9821612 -200.50755 0 1022200 -200.50765 -200.50765 -0.49559652 -1.8164855 -0.29236583 0.62206182 -200.50765 0 1022300 -200.50765 -200.50765 0.13242748 0.0060616208 -0.09650775 0.48772858 -200.50765 0 1022400 -200.50765 -200.50765 0.0021328363 -0.0025725747 0.008440214 0.00053086953 -200.50765 0 1022500 -200.50765 -200.50765 0.0014919023 -0.0018292536 -0.0056531059 0.011958066 -200.50765 0 1022600 -200.50765 -200.50765 0.0001037623 0.00032233186 0.00040571382 -0.0004167588 -200.50765 0 1022700 -200.50765 -200.50765 -1.0228003e-05 -7.6330125e-06 -1.7706444e-05 -5.3445531e-06 -200.50765 0 1022708 -200.50765 -200.50765 1.5400615e-06 -8.4830694e-06 2.9167095e-06 1.0186545e-05 -200.50765 0 Loop time of 11.933 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 = -200.505298659 -200.507651882 -200.507651882 Force two-norm initial, final = 0.545892 5.61755e-08 Force max component initial, final = 0.509049 4.12485e-08 Final line search alpha, max atom move = 1 4.12485e-08 Iterations, force evaluations = 714 1427 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.525 | 10.525 | 10.525 | 0.0 | 88.20 Neigh | 0.74705 | 0.74705 | 0.74705 | 0.0 | 6.26 Comm | 0.18032 | 0.18032 | 0.18032 | 0.0 | 1.51 Output | 0.00044298 | 0.00044298 | 0.00044298 | 0.0 | 0.00 Modify | 0.0014989 | 0.0014989 | 0.0014989 | 0.0 | 0.01 Other | | 0.4786 | | | 4.01 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: 74870 ave 74870 max 74870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74870 Ave neighs/atom = 645.431 Neighbor list builds = 175 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1022708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022708 -200.43026 -200.43026 25.540303 -34.442758 -30.576257 141.63992 -200.43026 0 1022800 -200.43313 -200.43313 -1.8410072 -0.82833807 -4.3801512 -0.31453246 -200.43313 0 1022900 -200.43315 -200.43315 0.07181738 0.31021875 -0.025381921 -0.069384691 -200.43315 0 1023000 -200.43315 -200.43315 0.27906653 0.072128107 0.31422079 0.45085071 -200.43315 0 1023100 -200.43315 -200.43315 0.24022534 0.023948114 0.36016249 0.33656541 -200.43315 0 1023200 -200.43315 -200.43315 0.00091725081 0.001853665 -0.00051580991 0.0014138974 -200.43315 0 1023300 -200.43315 -200.43315 0.00026865422 0.0001540658 -0.00030117107 0.00095306793 -200.43315 0 1023400 -200.43315 -200.43315 3.2608804e-06 -1.0901784e-06 4.010311e-06 6.8625085e-06 -200.43315 0 1023470 -200.43315 -200.43315 -3.3082772e-08 -1.8153629e-07 7.6391854e-08 5.8961242e-09 -200.43315 0 Loop time of 12.3481 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 = linesearch alpha is zero Energy initial, next-to-last, final = -200.430262231 -200.43314949 -200.43314949 Force two-norm initial, final = 0.613783 2.31117e-09 Force max component initial, final = 0.573814 7.3578e-10 Final line search alpha, max atom move = 0.5 3.6789e-10 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.175 | 11.175 | 11.175 | 0.0 | 90.50 Neigh | 0.44315 | 0.44315 | 0.44315 | 0.0 | 3.59 Comm | 0.23284 | 0.23284 | 0.23284 | 0.0 | 1.89 Output | 0.00044394 | 0.00044394 | 0.00044394 | 0.0 | 0.00 Modify | 0.0098016 | 0.0098016 | 0.0098016 | 0.0 | 0.08 Other | | 0.4871 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9353 ave 9353 max 9353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74898 ave 74898 max 74898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74898 Ave neighs/atom = 645.672 Neighbor list builds = 102 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 : 1023470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023470 -200.35224 -200.35224 27.067095 -44.915493 -24.812394 150.92917 -200.35224 0 1023500 -200.35502 -200.35502 -8.1965517 7.8028333 -20.531046 -11.861443 -200.35502 0 1023600 -200.35533 -200.35533 6.2475088 10.63778 3.4724623 4.6322838 -200.35533 0 1023700 -200.35539 -200.35539 0.0015539019 0.035706848 0.091566314 -0.12261146 -200.35539 0 1023800 -200.35539 -200.35539 -0.040718411 -0.26008103 0.21868795 -0.080762157 -200.35539 0 1023900 -200.35539 -200.35539 0.0027241127 0.0039257507 0.00059791816 0.0036486691 -200.35539 0 1024000 -200.35539 -200.35539 -0.00015031501 0.0050830341 -0.0039260174 -0.0016079617 -200.35539 0 1024100 -200.35539 -200.35539 -0.00016204201 0.0011052742 -0.0019222005 0.00033080032 -200.35539 0 1024191 -200.35539 -200.35539 3.1649985e-08 1.0974292e-06 1.1957882e-06 -2.1982674e-06 -200.35539 0 Loop time of 11.8942 on 1 procs for 721 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.352242542 -200.355393698 -200.355393698 Force two-norm initial, final = 0.656712 1.37552e-07 Force max component initial, final = 0.611593 2.60875e-08 Final line search alpha, max atom move = 0.5 1.30438e-08 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.67 | 10.67 | 10.67 | 0.0 | 89.70 Neigh | 0.51781 | 0.51781 | 0.51781 | 0.0 | 4.35 Comm | 0.18408 | 0.18408 | 0.18408 | 0.0 | 1.55 Output | 0.00040507 | 0.00040507 | 0.00040507 | 0.0 | 0.00 Modify | 0.0015006 | 0.0015006 | 0.0015006 | 0.0 | 0.01 Other | | 0.5209 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74898 ave 74898 max 74898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74898 Ave neighs/atom = 645.672 Neighbor list builds = 134 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 : 1024191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024191 -200.27502 -200.27502 27.437354 -50.864766 -19.503366 152.68019 -200.27502 0 1024200 -200.27741 -200.27741 -5.6327178 -10.552433 2.2800839 -8.6258047 -200.27741 0 1024300 -200.27795 -200.27795 4.7161513 2.608359 3.3880143 8.1520807 -200.27795 0 1024400 -200.27808 -200.27808 3.0853137 1.1824121 0.97918198 7.0943471 -200.27808 0 1024500 -200.27812 -200.27812 -0.15889532 -0.48747877 -0.89416685 0.90495966 -200.27812 0 1024600 -200.27813 -200.27813 -0.039423237 0.20882039 -0.27694833 -0.050141765 -200.27813 0 1024700 -200.27813 -200.27813 -0.069701075 0.18993437 -0.38701074 -0.012026858 -200.27813 0 1024800 -200.27813 -200.27813 0.023458643 -0.025342434 0.097044766 -0.0013264033 -200.27813 0 1024900 -200.27813 -200.27813 -0.013162872 -0.042332293 0.0062335575 -0.0033898793 -200.27813 0 1025000 -200.27813 -200.27813 -0.019361347 -0.021185773 -0.032138074 -0.0047601943 -200.27813 0 1025100 -200.27813 -200.27813 -0.022569507 -0.043645217 -0.032749937 0.008686632 -200.27813 0 1025200 -200.27813 -200.27813 -0.0053299861 -0.0068016305 -0.030393342 0.021205014 -200.27813 0 1025300 -200.27813 -200.27813 1.1876158e-05 -0.00030514802 -0.0015870203 0.0019277968 -200.27813 0 1025400 -200.27813 -200.27813 0.0025268202 0.0041901738 0.0016436952 0.0017465917 -200.27813 0 1025500 -200.27813 -200.27813 -3.3145565e-05 -5.0918771e-05 -2.768526e-05 -2.0832663e-05 -200.27813 0 1025518 -200.27813 -200.27813 -1.7521906e-06 -1.8826189e-05 -1.0708273e-05 2.427789e-05 -200.27813 0 Loop time of 22.8013 on 1 procs for 1327 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.275018336 -200.278132234 -200.278132234 Force two-norm initial, final = 0.667613 1.64408e-07 Force max component initial, final = 0.618851 9.83807e-08 Final line search alpha, max atom move = 1 9.83807e-08 Iterations, force evaluations = 1327 2654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.46 | 19.46 | 19.46 | 0.0 | 85.35 Neigh | 2.011 | 2.011 | 2.011 | 0.0 | 8.82 Comm | 0.36942 | 0.36942 | 0.36942 | 0.0 | 1.62 Output | 0.0007751 | 0.0007751 | 0.0007751 | 0.0 | 0.00 Modify | 0.010933 | 0.010933 | 0.010933 | 0.0 | 0.05 Other | | 0.9491 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74926 ave 74926 max 74926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74926 Ave neighs/atom = 645.914 Neighbor list builds = 449 Dangerous builds = 348 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1025518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025518 -200.26863 -200.26863 3.1514735 -0.53705923 -8.1592612 18.150741 -200.26863 0 1025600 -200.26868 -200.26868 -0.040157895 0.18047365 0.085663993 -0.38661133 -200.26868 0 1025700 -200.26868 -200.26868 -0.26700527 -0.16135675 -0.41777348 -0.22188557 -200.26868 0 1025800 -200.26868 -200.26868 -0.0064320121 -0.13916102 -0.021035395 0.14090038 -200.26868 0 1025900 -200.26868 -200.26868 -0.032111662 -0.023130319 -0.038146481 -0.035058187 -200.26868 0 1026000 -200.26868 -200.26868 0.0028271267 -0.001307627 0.014758235 -0.0049692277 -200.26868 0 1026100 -200.26868 -200.26868 0.0072623031 0.0091023809 -0.0027052649 0.015389793 -200.26868 0 1026200 -200.26868 -200.26868 0.014015419 0.0084633989 0.01286042 0.020722438 -200.26868 0 1026300 -200.26868 -200.26868 -0.00045058029 -0.0020571023 0.00035298734 0.00035237408 -200.26868 0 1026400 -200.26868 -200.26868 -6.6354256e-07 -1.3041599e-06 4.8905272e-07 -1.1755205e-06 -200.26868 0 1026500 -200.26868 -200.26868 -4.2207764e-07 -1.1779351e-08 -1.0401384e-06 -2.1431515e-07 -200.26868 0 1026522 -200.26868 -200.26868 -2.6126018e-08 -6.4381109e-08 9.8180457e-09 -2.381499e-08 -200.26868 0 Loop time of 15.6962 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 = -200.268632929 -200.268678443 -200.268678443 Force two-norm initial, final = 0.0819302 3.311e-10 Force max component initial, final = 0.0735898 2.61033e-10 Final line search alpha, max atom move = 1 2.61033e-10 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.794 | 14.794 | 14.794 | 0.0 | 94.25 Neigh | 0.063827 | 0.063827 | 0.063827 | 0.0 | 0.41 Comm | 0.28844 | 0.28844 | 0.28844 | 0.0 | 1.84 Output | 0.00060415 | 0.00060415 | 0.00060415 | 0.0 | 0.00 Modify | 0.0021036 | 0.0021036 | 0.0021036 | 0.0 | 0.01 Other | | 0.5469 | | | 3.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74894 ave 74894 max 74894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74894 Ave neighs/atom = 645.638 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1026522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026522 -200.1913 -200.1913 26.375243 -53.296751 -16.641673 149.06415 -200.1913 0 1026600 -200.1941 -200.1941 0.92871669 0.72840657 0.51285979 1.5448837 -200.1941 0 1026700 -200.19418 -200.19418 0.057639619 -0.56549233 0.32244727 0.41596391 -200.19418 0 1026800 -200.19419 -200.19419 0.13769302 0.0047520074 0.25443163 0.15389544 -200.19419 0 1026900 -200.19419 -200.19419 0.078196642 0.40875455 0.21990287 -0.3940675 -200.19419 0 1027000 -200.19419 -200.19419 0.067347468 0.11027641 -0.052325149 0.14409114 -200.19419 0 1027100 -200.19419 -200.19419 -0.096846055 -0.16656137 -0.11728652 -0.0066902718 -200.19419 0 1027200 -200.19419 -200.19419 0.00013780666 0.0027549074 0.004209768 -0.0065512554 -200.19419 0 1027300 -200.19419 -200.19419 -0.0008653196 0.0035295618 0.0024295127 -0.0085550333 -200.19419 0 1027400 -200.19419 -200.19419 -0.00069455162 -0.00070075315 -0.00080340575 -0.00057949595 -200.19419 0 1027500 -200.19419 -200.19419 -0.00031500842 -0.0013842256 -0.0010657455 0.0015049458 -200.19419 0 1027600 -200.19419 -200.19419 -0.0022757282 -0.0022793855 -0.0026421049 -0.0019056943 -200.19419 0 1027700 -200.19419 -200.19419 1.2851482e-06 -1.0606783e-05 -0.00012217302 0.00013663524 -200.19419 0 1027800 -200.19419 -200.19419 1.379665e-05 2.0081765e-05 -9.7393747e-06 3.1047559e-05 -200.19419 0 1027817 -200.19419 -200.19419 -2.9592092e-06 -4.471121e-06 -6.6197084e-06 2.2132016e-06 -200.19419 0 Loop time of 20.7726 on 1 procs for 1295 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.191301824 -200.194191124 -200.194191124 Force two-norm initial, final = 0.655464 4.15259e-08 Force max component initial, final = 0.604381 2.68457e-08 Final line search alpha, max atom move = 1 2.68457e-08 Iterations, force evaluations = 1295 2589 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.984 | 18.984 | 18.984 | 0.0 | 91.39 Neigh | 0.55712 | 0.55712 | 0.55712 | 0.0 | 2.68 Comm | 0.41504 | 0.41504 | 0.41504 | 0.0 | 2.00 Output | 0.00074768 | 0.00074768 | 0.00074768 | 0.0 | 0.00 Modify | 0.010947 | 0.010947 | 0.010947 | 0.0 | 0.05 Other | | 0.8044 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74886 ave 74886 max 74886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74886 Ave neighs/atom = 645.569 Neighbor list builds = 124 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1027817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027817 -200.1239 -200.1239 24.244803 -51.973675 -12.734651 137.44273 -200.1239 0 1027900 -200.12622 -200.12622 0.56862303 -1.9920174 2.9791067 0.71877977 -200.12622 0 1028000 -200.12629 -200.12629 -0.031832027 -0.2645706 0.1143133 0.054761219 -200.12629 0 1028100 -200.12629 -200.12629 -0.034563605 -0.32528523 0.42205799 -0.20046358 -200.12629 0 1028200 -200.1263 -200.1263 -0.028320687 -0.033976568 -0.02961732 -0.021368172 -200.1263 0 1028300 -200.1263 -200.1263 0.083947056 0.1751785 0.04944696 0.027215709 -200.1263 0 1028400 -200.1263 -200.1263 0.078176696 0.031158566 0.12336184 0.080009678 -200.1263 0 1028500 -200.1263 -200.1263 -0.0063489228 -0.038131607 -0.00050735417 0.019592193 -200.1263 0 1028600 -200.1263 -200.1263 0.0012147474 0.0046498214 0.0015371829 -0.0025427622 -200.1263 0 1028700 -200.1263 -200.1263 0.0011803104 0.0017194253 0.0012914083 0.00053009765 -200.1263 0 1028740 -200.1263 -200.1263 5.5408826e-05 -0.0010571168 -0.00065728006 0.0018806233 -200.1263 0 Loop time of 15.0623 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 = -200.123898735 -200.126295535 -200.126295535 Force two-norm initial, final = 0.607242 9.7348e-06 Force max component initial, final = 0.557416 7.62573e-06 Final line search alpha, max atom move = 1 7.62573e-06 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.541 | 13.541 | 13.541 | 0.0 | 89.90 Neigh | 0.63176 | 0.63176 | 0.63176 | 0.0 | 4.19 Comm | 0.31713 | 0.31713 | 0.31713 | 0.0 | 2.11 Output | 0.00054359 | 0.00054359 | 0.00054359 | 0.0 | 0.00 Modify | 0.0019596 | 0.0019596 | 0.0019596 | 0.0 | 0.01 Other | | 0.5702 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74798 ave 74798 max 74798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74798 Ave neighs/atom = 644.81 Neighbor list builds = 146 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1028740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028740 -200.06514 -200.06514 21.029265 -47.936743 -9.61577 120.64031 -200.06514 0 1028800 -200.06688 -200.06688 0.4720546 -6.344433 6.8478452 0.91275158 -200.06688 0 1028900 -200.06696 -200.06696 -0.35326354 -0.44083822 -1.6026649 0.98371249 -200.06696 0 1029000 -200.06696 -200.06696 0.12412717 0.26251757 0.25320757 -0.14334364 -200.06696 0 1029100 -200.06696 -200.06696 0.10265738 0.091617661 0.11960432 0.096750164 -200.06696 0 1029200 -200.06696 -200.06696 0.006690368 0.0018698388 0.0035998378 0.014601427 -200.06696 0 1029300 -200.06696 -200.06696 -5.7520026e-05 0.0011375384 0.0010587597 -0.0023688581 -200.06696 0 1029388 -200.06696 -200.06696 -0.002413756 -0.0046537873 -0.0047071129 0.0021196324 -200.06696 0 Loop time of 10.5715 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 = -200.065137502 -200.066963395 -200.066963395 Force two-norm initial, final = 0.535908 2.85375e-05 Force max component initial, final = 0.489398 1.90983e-05 Final line search alpha, max atom move = 1 1.90983e-05 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4415 | 9.4415 | 9.4415 | 0.0 | 89.31 Neigh | 0.48194 | 0.48194 | 0.48194 | 0.0 | 4.56 Comm | 0.17555 | 0.17555 | 0.17555 | 0.0 | 1.66 Output | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 0.00 Modify | 0.0013759 | 0.0013759 | 0.0013759 | 0.0 | 0.01 Other | | 0.4708 | | | 4.45 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: 74754 ave 74754 max 74754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74754 Ave neighs/atom = 644.431 Neighbor list builds = 105 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 : 1029388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029388 -200.01641 -200.01641 17.53496 -41.053921 -6.9397396 100.59854 -200.01641 0 1029400 -200.0174 -200.0174 -2.0039969 -6.682587 -0.25359946 0.9241957 -200.0174 0 1029500 -200.01766 -200.01766 -0.11539044 -0.42744145 -0.21527139 0.29654151 -200.01766 0 1029600 -200.01767 -200.01767 -0.25063945 0.09567382 -0.23963297 -0.60795919 -200.01767 0 1029700 -200.01767 -200.01767 -0.1036289 -0.21734916 -0.12704188 0.033504336 -200.01767 0 1029800 -200.01767 -200.01767 0.055453776 -0.022677396 0.078773018 0.1102657 -200.01767 0 1029900 -200.01767 -200.01767 -0.010465043 -0.0095587622 -0.0038804252 -0.017955943 -200.01767 0 1030000 -200.01767 -200.01767 -0.0026310608 -0.0013070944 -0.0014182404 -0.0051678476 -200.01767 0 1030100 -200.01767 -200.01767 -0.0019747158 1.8160769e-05 -0.0059174426 -2.4865497e-05 -200.01767 0 1030200 -200.01767 -200.01767 -0.00048224961 -0.00029961111 -0.00051146902 -0.0006356687 -200.01767 0 1030300 -200.01767 -200.01767 -0.00072011528 -0.00063891455 -0.00099309043 -0.00052834086 -200.01767 0 1030400 -200.01767 -200.01767 -0.0004415865 -0.00020670843 -0.00062146657 -0.0004965845 -200.01767 0 1030500 -200.01767 -200.01767 -0.00039035945 -0.0011390901 -3.4572944e-05 2.5846665e-06 -200.01767 0 1030600 -200.01767 -200.01767 -0.00010582361 -0.00013700951 -0.00017924826 -1.2130481e-06 -200.01767 0 1030700 -200.01767 -200.01767 -0.00025395195 2.6281035e-05 -0.00078782148 -3.1540263e-07 -200.01767 0 1030767 -200.01767 -200.01767 0.00014618159 0.0003441637 0.00010741311 -1.3032029e-05 -200.01767 0 Loop time of 21.8033 on 1 procs for 1379 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.016410319 -200.01766866 -200.01766866 Force two-norm initial, final = 0.448236 2.1132e-06 Force max component initial, final = 0.408188 1.39699e-06 Final line search alpha, max atom move = 1 1.39699e-06 Iterations, force evaluations = 1379 2757 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.253 | 20.253 | 20.253 | 0.0 | 92.89 Neigh | 0.36174 | 0.36174 | 0.36174 | 0.0 | 1.66 Comm | 0.33402 | 0.33402 | 0.33402 | 0.0 | 1.53 Output | 0.00078177 | 0.00078177 | 0.00078177 | 0.0 | 0.00 Modify | 0.0028846 | 0.0028846 | 0.0028846 | 0.0 | 0.01 Other | | 0.8509 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74666 ave 74666 max 74666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74666 Ave neighs/atom = 643.672 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 : 1030767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030767 -199.97872 -199.97872 13.658619 -32.535726 -4.7485619 78.260144 -199.97872 0 1030800 -199.97943 -199.97943 -1.0276962 2.9933734 -1.5948069 -4.4816552 -199.97943 0 1030900 -199.97946 -199.97946 0.12101225 0.54505559 -0.70281726 0.52079843 -199.97946 0 1031000 -199.97947 -199.97947 0.22369601 -0.42234727 0.31231993 0.78111536 -199.97947 0 1031100 -199.97947 -199.97947 -0.0043666459 0.010326775 -0.00038973064 -0.023036982 -199.97947 0 1031200 -199.97947 -199.97947 0.014651263 0.067831262 0.051477337 -0.075354811 -199.97947 0 1031300 -199.97947 -199.97947 0.048734521 0.0096859147 0.085911334 0.050606315 -199.97947 0 1031400 -199.97947 -199.97947 -0.0055941396 -0.027761079 -0.0071354063 0.018114066 -199.97947 0 1031500 -199.97947 -199.97947 0.0044508461 -0.0016366556 0.01305404 0.0019351535 -199.97947 0 1031600 -199.97947 -199.97947 0.007460787 -0.0027338601 0.0012450404 0.023871181 -199.97947 0 1031700 -199.97947 -199.97947 -0.0054790662 -0.0088046946 -0.009972082 0.0023395781 -199.97947 0 1031800 -199.97947 -199.97947 -0.0031630865 -0.0056658654 -0.0059315758 0.0021081816 -199.97947 0 1031900 -199.97947 -199.97947 -0.00021873186 0.00015484375 -0.0012335009 0.00042246153 -199.97947 0 1032000 -199.97947 -199.97947 -4.4624814e-05 -0.00020844035 0.00056191022 -0.00048734431 -199.97947 0 1032008 -199.97947 -199.97947 3.693257e-05 -0.00064506349 0.00030808077 0.00044778043 -199.97947 0 Loop time of 19.6664 on 1 procs for 1241 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -199.978716524 -199.979473096 -199.979473096 Force two-norm initial, final = 0.349472 4.1343e-06 Force max component initial, final = 0.31761 2.61867e-06 Final line search alpha, max atom move = 1 2.61867e-06 Iterations, force evaluations = 1241 2482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.178 | 18.178 | 18.178 | 0.0 | 92.43 Neigh | 0.26302 | 0.26302 | 0.26302 | 0.0 | 1.34 Comm | 0.33982 | 0.33982 | 0.33982 | 0.0 | 1.73 Output | 0.00073743 | 0.00073743 | 0.00073743 | 0.0 | 0.00 Modify | 0.0026128 | 0.0026128 | 0.0026128 | 0.0 | 0.01 Other | | 0.8826 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74638 ave 74638 max 74638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74638 Ave neighs/atom = 643.431 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 : 1032008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032008 -199.95273 -199.95273 9.6319696 -22.641967 -2.8956298 54.433506 -199.95273 0 1032100 -199.95309 -199.95309 0.077486191 0.17618774 0.093532557 -0.03726172 -199.95309 0 1032200 -199.95309 -199.95309 0.35570588 0.28230238 0.38727795 0.39753731 -199.95309 0 1032300 -199.95309 -199.95309 0.066153109 0.069435852 0.12340443 0.0056190459 -199.95309 0 1032400 -199.95309 -199.95309 0.036329985 0.0075438162 0.11906571 -0.017619565 -199.95309 0 1032500 -199.95309 -199.95309 -0.054405515 -0.024265367 -0.060738692 -0.078212485 -199.95309 0 1032600 -199.95309 -199.95309 -0.001301454 0.00021677135 -0.0068135507 0.0026924174 -199.95309 0 1032700 -199.95309 -199.95309 -0.00027028839 -0.000240934 0.00040521477 -0.00097514595 -199.95309 0 1032754 -199.95309 -199.95309 1.8256761e-05 1.9263316e-05 1.5646313e-05 1.9860654e-05 -199.95309 0 Loop time of 11.8845 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 = linesearch alpha is zero Energy initial, next-to-last, final = -199.952728218 -199.953092633 -199.953092633 Force two-norm initial, final = 0.243 7.85495e-07 Force max component initial, final = 0.220945 2.10487e-07 Final line search alpha, max atom move = 0.5 1.05243e-07 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.008 | 11.008 | 11.008 | 0.0 | 92.62 Neigh | 0.25116 | 0.25116 | 0.25116 | 0.0 | 2.11 Comm | 0.13391 | 0.13391 | 0.13391 | 0.0 | 1.13 Output | 0.00040078 | 0.00040078 | 0.00040078 | 0.0 | 0.00 Modify | 0.0015502 | 0.0015502 | 0.0015502 | 0.0 | 0.01 Other | | 0.4899 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74602 ave 74602 max 74602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74602 Ave neighs/atom = 643.121 Neighbor list builds = 52 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1032754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032754 -199.93887 -199.93887 4.7639131 -12.571432 -1.6327775 28.495949 -199.93887 0 1032800 -199.93897 -199.93897 -0.14142739 0.46194689 -0.28537129 -0.60085777 -199.93897 0 1032900 -199.93897 -199.93897 -0.055951555 -0.20340824 0.033383216 0.0021703613 -199.93897 0 1033000 -199.93897 -199.93897 0.032657743 0.024038439 -0.011934877 0.085869668 -199.93897 0 1033100 -199.93897 -199.93897 0.04761934 0.14824091 -0.13384913 0.12846623 -199.93897 0 1033200 -199.93897 -199.93897 -0.044771994 -0.042589229 -0.066349873 -0.025376881 -199.93897 0 1033300 -199.93897 -199.93897 -0.0038878622 -0.0039349229 -0.0024468057 -0.0052818579 -199.93897 0 1033400 -199.93897 -199.93897 -0.0027428258 0.0019877991 -0.0045234955 -0.0056927809 -199.93897 0 1033460 -199.93897 -199.93897 7.9695716e-07 2.1317209e-06 3.2783111e-06 -3.0191605e-06 -199.93897 0 Loop time of 11.0923 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -199.938867321 -199.938974356 -199.938974356 Force two-norm initial, final = 0.128516 1.50346e-06 Force max component initial, final = 0.115677 3.31131e-07 Final line search alpha, max atom move = 0.5 1.65565e-07 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.411 | 10.411 | 10.411 | 0.0 | 93.86 Neigh | 0.062267 | 0.062267 | 0.062267 | 0.0 | 0.56 Comm | 0.15917 | 0.15917 | 0.15917 | 0.0 | 1.43 Output | 0.000386 | 0.000386 | 0.000386 | 0.0 | 0.00 Modify | 0.0014808 | 0.0014808 | 0.0014808 | 0.0 | 0.01 Other | | 0.4582 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74594 ave 74594 max 74594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74594 Ave neighs/atom = 643.052 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1033460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033460 -199.93735 -199.93735 0.6066721 -1.4381025 -0.05494903 3.3130678 -199.93735 0 1033500 -199.93735 -199.93735 0.022296372 0.08110789 0.0055562551 -0.019775028 -199.93735 0 1033600 -199.93735 -199.93735 -0.19195713 -0.08693372 0.021113727 -0.5100514 -199.93735 0 1033700 -199.93735 -199.93735 0.08320866 0.052253885 0.13933851 0.058033589 -199.93735 0 1033800 -199.93735 -199.93735 0.034974674 0.032782364 0.096762259 -0.024620601 -199.93735 0 1033900 -199.93735 -199.93735 0.00013587631 -0.0054940513 -0.021489518 0.027391198 -199.93735 0 1034000 -199.93735 -199.93735 -0.015498215 -0.00014392744 -0.049520987 0.0031702696 -199.93735 0 1034100 -199.93735 -199.93735 0.014296293 0.0063110199 0.010732714 0.025845144 -199.93735 0 1034200 -199.93735 -199.93735 -0.0029985336 -0.0037340308 -0.0051250656 -0.00013650429 -199.93735 0 1034300 -199.93735 -199.93735 0.0026639428 0.0023577759 0.0024615657 0.0031724868 -199.93735 0 1034400 -199.93735 -199.93735 -0.0010430252 -0.0011171573 -0.0012179532 -0.0007939652 -199.93735 0 1034414 -199.93735 -199.93735 0.0013704618 0.0011078363 0.00097053536 0.0020330137 -199.93735 0 Loop time of 14.9293 on 1 procs for 954 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -199.937346275 -199.937353943 -199.937353943 Force two-norm initial, final = 0.0158009 1.03358e-05 Force max component initial, final = 0.01345 8.25333e-06 Final line search alpha, max atom move = 1 8.25333e-06 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.144 | 14.144 | 14.144 | 0.0 | 94.74 Neigh | 0.019757 | 0.019757 | 0.019757 | 0.0 | 0.13 Comm | 0.19506 | 0.19506 | 0.19506 | 0.0 | 1.31 Output | 0.00057101 | 0.00057101 | 0.00057101 | 0.0 | 0.00 Modify | 0.014225 | 0.014225 | 0.014225 | 0.0 | 0.10 Other | | 0.5555 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74594 ave 74594 max 74594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74594 Ave neighs/atom = 643.052 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 : 1034414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034414 -199.94819 -199.94819 -3.8411498 9.2902776 1.198297 -22.012024 -199.94819 0 1034500 -199.94826 -199.94826 0.056033224 -0.57911837 0.07783274 0.6693853 -199.94826 0 1034600 -199.94826 -199.94826 -0.16337022 -0.10079437 -0.27051682 -0.11879947 -199.94826 0 1034700 -199.94826 -199.94826 0.069156706 0.037083291 0.18592201 -0.015535185 -199.94826 0 1034800 -199.94826 -199.94826 -0.018142206 -0.010792103 -0.021867396 -0.02176712 -199.94826 0 1034900 -199.94826 -199.94826 0.059513553 0.038016534 0.083378324 0.057145801 -199.94826 0 1035000 -199.94826 -199.94826 -0.00096766273 -0.0080583685 0.013937501 -0.008782121 -199.94826 0 1035021 -199.94826 -199.94826 0.0013881665 0.0025964143 0.0009808882 0.00058719698 -199.94826 0 Loop time of 9.63937 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 = -199.948190714 -199.948256773 -199.948256773 Force two-norm initial, final = 0.098618 1.4204e-05 Force max component initial, final = 0.089362 1.05398e-05 Final line search alpha, max atom move = 1 1.05398e-05 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0204 | 9.0204 | 9.0204 | 0.0 | 93.58 Neigh | 0.098632 | 0.098632 | 0.098632 | 0.0 | 1.02 Comm | 0.14985 | 0.14985 | 0.14985 | 0.0 | 1.55 Output | 0.00034881 | 0.00034881 | 0.00034881 | 0.0 | 0.00 Modify | 0.0012603 | 0.0012603 | 0.0012603 | 0.0 | 0.01 Other | | 0.3689 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74590 ave 74590 max 74590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74590 Ave neighs/atom = 643.017 Neighbor list builds = 34 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1035021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035021 -199.97123 -199.97123 -8.1376282 19.5038 2.6522494 -46.568934 -199.97123 0 1035100 -199.97149 -199.97149 2.5634034 7.4054291 -1.3682082 1.6529894 -199.97149 0 1035200 -199.97151 -199.97151 -0.22519915 -0.22213223 -0.21793859 -0.23552665 -199.97151 0 1035300 -199.97151 -199.97151 0.070428241 0.017473597 0.080139845 0.11367128 -199.97151 0 1035400 -199.97151 -199.97151 -0.11562064 -0.19477253 0.014181172 -0.16627058 -199.97151 0 1035500 -199.97151 -199.97151 0.031330193 -0.054450931 0.048191236 0.10025027 -199.97151 0 1035600 -199.97151 -199.97151 -0.0025918666 -0.0045074637 0.038296832 -0.041564968 -199.97151 0 1035700 -199.97151 -199.97151 -0.010366358 -0.0085016856 -0.003204297 -0.019393093 -199.97151 0 1035800 -199.97151 -199.97151 0.012769682 0.011728046 0.0050360729 0.021544928 -199.97151 0 1035900 -199.97151 -199.97151 0.0030077044 0.0035133805 0.0040173017 0.001492431 -199.97151 0 1036000 -199.97151 -199.97151 0.0010126593 0.0023825967 0.0023555222 -0.001700141 -199.97151 0 1036100 -199.97151 -199.97151 0.0012929455 -0.0027870959 0.0055601489 0.0011057834 -199.97151 0 1036121 -199.97151 -199.97151 -0.0012086003 -0.0028758987 -0.0055839526 0.0048340503 -199.97151 0 Loop time of 17.7021 on 1 procs for 1100 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -199.971232556 -199.97151048 -199.97151048 Force two-norm initial, final = 0.208193 3.22891e-05 Force max component initial, final = 0.189047 2.26666e-05 Final line search alpha, max atom move = 1 2.26666e-05 Iterations, force evaluations = 1100 2199 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.139 | 16.139 | 16.139 | 0.0 | 91.17 Neigh | 0.41793 | 0.41793 | 0.41793 | 0.0 | 2.36 Comm | 0.32233 | 0.32233 | 0.32233 | 0.0 | 1.82 Output | 0.00064754 | 0.00064754 | 0.00064754 | 0.0 | 0.00 Modify | 0.014626 | 0.014626 | 0.014626 | 0.0 | 0.08 Other | | 0.8078 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74622 ave 74622 max 74622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74622 Ave neighs/atom = 643.293 Neighbor list builds = 106 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 : 1036121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036121 -200.00609 -200.00609 -12.131126 29.093152 4.4135611 -69.900091 -200.00609 0 1036200 -200.00671 -200.00671 -0.14710289 0.47923076 0.26864792 -1.1891873 -200.00671 0 1036300 -200.00672 -200.00672 -0.18665497 0.038002397 0.18555095 -0.78351826 -200.00672 0 1036400 -200.00672 -200.00672 -0.2864615 0.033962269 -0.075256949 -0.81808981 -200.00672 0 1036500 -200.00672 -200.00672 -0.035440783 -0.037980813 0.05070981 -0.11905135 -200.00672 0 1036600 -200.00672 -200.00672 0.010963333 0.028427387 0.0087322188 -0.004269606 -200.00672 0 1036700 -200.00672 -200.00672 -0.014325738 -0.0097246936 -0.020730819 -0.0125217 -200.00672 0 1036800 -200.00672 -200.00672 -0.0044758926 -0.0056607395 -0.0050141489 -0.0027527894 -200.00672 0 1036900 -200.00672 -200.00672 -4.9883774e-05 -0.0014854358 0.0019600156 -0.00062423111 -200.00672 0 1037000 -200.00672 -200.00672 -0.00031972979 -0.00012752256 -0.00059576764 -0.00023589919 -200.00672 0 1037100 -200.00672 -200.00672 2.1212795e-06 -1.9520088e-05 2.4119613e-05 1.7643139e-06 -200.00672 0 1037178 -200.00672 -200.00672 6.4902025e-07 1.2690082e-06 1.0047104e-06 -3.266578e-07 -200.00672 0 Loop time of 16.7182 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.006094927 -200.006722437 -200.006722437 Force two-norm initial, final = 0.312246 2.36336e-07 Force max component initial, final = 0.283733 5.60861e-08 Final line search alpha, max atom move = 0.5 2.80431e-08 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.616 | 15.616 | 15.616 | 0.0 | 93.41 Neigh | 0.19952 | 0.19952 | 0.19952 | 0.0 | 1.19 Comm | 0.24064 | 0.24064 | 0.24064 | 0.0 | 1.44 Output | 0.00058389 | 0.00058389 | 0.00058389 | 0.0 | 0.00 Modify | 0.0022686 | 0.0022686 | 0.0022686 | 0.0 | 0.01 Other | | 0.6593 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74662 ave 74662 max 74662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74662 Ave neighs/atom = 643.638 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 : 1037178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037178 -200.05218 -200.05218 -15.738586 37.511391 6.3433694 -91.070519 -200.05218 0 1037200 -200.05313 -200.05313 1.5281113 0.62063885 1.7820301 2.181665 -200.05313 0 1037300 -200.05324 -200.05324 -0.18637963 -0.3542001 0.0058764818 -0.21081526 -200.05324 0 1037400 -200.05325 -200.05325 0.15288182 0.18953221 0.095178787 0.17393446 -200.05325 0 1037500 -200.05326 -200.05326 -0.33459065 -0.42100432 -0.39904202 -0.1837256 -200.05326 0 1037600 -200.05326 -200.05326 -0.0053609976 -0.048769322 0.042056636 -0.0093703069 -200.05326 0 1037700 -200.05326 -200.05326 -0.0049047237 -0.011172228 -0.01917653 0.015634587 -200.05326 0 1037800 -200.05326 -200.05326 0.01115638 0.0090253484 0.01798888 0.0064549127 -200.05326 0 1037900 -200.05326 -200.05326 -0.0014731891 0.0022492267 -0.0095570803 0.0028882864 -200.05326 0 1037976 -200.05326 -200.05326 -0.001118711 -0.00012163995 -0.0022589763 -0.00097551685 -200.05326 0 Loop time of 12.8295 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 = -200.052175079 -200.053257626 -200.053257626 Force two-norm initial, final = 0.40635 1.0145e-05 Force max component initial, final = 0.369616 9.16705e-06 Final line search alpha, max atom move = 1 9.16705e-06 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.773 | 11.773 | 11.773 | 0.0 | 91.77 Neigh | 0.3656 | 0.3656 | 0.3656 | 0.0 | 2.85 Comm | 0.19188 | 0.19188 | 0.19188 | 0.0 | 1.50 Output | 0.00042748 | 0.00042748 | 0.00042748 | 0.0 | 0.00 Modify | 0.0098693 | 0.0098693 | 0.0098693 | 0.0 | 0.08 Other | | 0.4886 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74746 ave 74746 max 74746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74746 Ave neighs/atom = 644.362 Neighbor list builds = 79 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 : 1037976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037976 -200.10852 -200.10852 -19.30095 43.959603 8.497458 -110.35991 -200.10852 0 1038000 -200.10993 -200.10993 2.4592552 2.9253306 2.3115823 2.1408526 -200.10993 0 1038100 -200.11012 -200.11012 0.71998314 1.4227083 0.86328929 -0.12604818 -200.11012 0 1038200 -200.11013 -200.11013 0.39256205 0.73456454 0.23089574 0.21222587 -200.11013 0 1038300 -200.11014 -200.11014 0.08913047 -0.093695417 0.11248091 0.24860592 -200.11014 0 1038400 -200.11014 -200.11014 0.098886305 0.219187 0.25440132 -0.17692941 -200.11014 0 1038500 -200.11014 -200.11014 -0.01741672 -0.011083198 -0.045946231 0.0047792692 -200.11014 0 1038600 -200.11014 -200.11014 0.0083256425 -0.0008315074 0.0049904887 0.020817946 -200.11014 0 1038700 -200.11014 -200.11014 -0.012311451 -0.0098305351 -0.025099625 -0.0020041938 -200.11014 0 1038800 -200.11014 -200.11014 -0.0031236761 -0.0089357137 -0.0063889448 0.0059536302 -200.11014 0 1038900 -200.11014 -200.11014 -3.9450969e-05 0.0002412745 0.00054046072 -0.00090008812 -200.11014 0 1039000 -200.11014 -200.11014 0.00029811382 0.00071554801 0.00063844499 -0.00045965155 -200.11014 0 1039100 -200.11014 -200.11014 5.085939e-06 6.3084012e-06 3.8782781e-06 5.0711376e-06 -200.11014 0 1039200 -200.11014 -200.11014 -1.1784212e-08 4.5192114e-07 -1.5830751e-08 -4.7144302e-07 -200.11014 0 1039300 -200.11014 -200.11014 1.4326166e-08 2.7466744e-07 7.0728744e-09 -2.3876182e-07 -200.11014 0 1039400 -200.11014 -200.11014 -1.7369765e-08 2.1509938e-07 3.5850104e-08 -3.0305878e-07 -200.11014 0 1039447 -200.11014 -200.11014 7.6188068e-09 7.4427086e-09 -2.4389208e-08 3.9802919e-08 -200.11014 0 Loop time of 23.5284 on 1 procs for 1471 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.108524791 -200.110136926 -200.110136926 Force two-norm initial, final = 0.490304 1.92348e-10 Force max component initial, final = 0.447822 1.61536e-10 Final line search alpha, max atom move = 1 1.61536e-10 Iterations, force evaluations = 1471 2941 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.771 | 21.771 | 21.771 | 0.0 | 92.53 Neigh | 0.48114 | 0.48114 | 0.48114 | 0.0 | 2.04 Comm | 0.30543 | 0.30543 | 0.30543 | 0.0 | 1.30 Output | 0.00084305 | 0.00084305 | 0.00084305 | 0.0 | 0.00 Modify | 0.0030417 | 0.0030417 | 0.0030417 | 0.0 | 0.01 Other | | 0.9665 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74794 ave 74794 max 74794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74794 Ave neighs/atom = 644.776 Neighbor list builds = 119 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 : 1039447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039447 -200.17385 -200.17385 -22.177975 48.239539 11.355349 -126.12881 -200.17385 0 1039500 -200.17588 -200.17588 2.1943166 1.674732 -2.3299191 7.2381369 -200.17588 0 1039600 -200.176 -200.176 0.14300196 0.062221254 -0.16465809 0.53144271 -200.176 0 1039700 -200.176 -200.176 -0.10259001 0.33062799 0.12168839 -0.7600864 -200.176 0 1039800 -200.17601 -200.17601 0.07261877 0.2590244 -0.16479707 0.12362898 -200.17601 0 1039900 -200.17601 -200.17601 0.031827911 0.036533212 0.0083261791 0.050624341 -200.17601 0 1040000 -200.17601 -200.17601 -0.012049579 -0.016080269 -0.016807899 -0.0032605699 -200.17601 0 1040100 -200.17601 -200.17601 7.0835705e-05 -0.00072716967 8.7354057e-05 0.00085232273 -200.17601 0 1040200 -200.17601 -200.17601 -4.5752533e-07 1.7653068e-06 -1.9197224e-05 1.6059342e-05 -200.17601 0 1040212 -200.17601 -200.17601 -3.2959698e-06 3.6182615e-06 -9.6544773e-07 -1.2540723e-05 -200.17601 0 Loop time of 12.6425 on 1 procs for 765 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.173851539 -200.176005204 -200.176005204 Force two-norm initial, final = 0.557926 6.61e-08 Force max component initial, final = 0.511695 5.08855e-08 Final line search alpha, max atom move = 1 5.08855e-08 Iterations, force evaluations = 765 1529 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.232 | 11.232 | 11.232 | 0.0 | 88.84 Neigh | 0.69777 | 0.69777 | 0.69777 | 0.0 | 5.52 Comm | 0.22218 | 0.22218 | 0.22218 | 0.0 | 1.76 Output | 0.00045037 | 0.00045037 | 0.00045037 | 0.0 | 0.00 Modify | 0.001657 | 0.001657 | 0.001657 | 0.0 | 0.01 Other | | 0.4887 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74850 ave 74850 max 74850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74850 Ave neighs/atom = 645.259 Neighbor list builds = 147 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 : 1040212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040212 -200.24639 -200.24639 -24.032776 50.162284 14.853036 -137.11365 -200.24639 0 1040300 -200.24898 -200.24898 -1.7415471 -1.4565715 -2.2833498 -1.4847199 -200.24898 0 1040400 -200.24902 -200.24902 -0.86367372 -2.0670892 -0.43556908 -0.088362866 -200.24902 0 1040500 -200.24902 -200.24902 0.28907646 0.098908135 0.30307928 0.46524196 -200.24902 0 1040600 -200.24902 -200.24902 0.012954741 0.092218584 0.20778516 -0.26113952 -200.24902 0 1040700 -200.24902 -200.24902 0.01776232 0.044612853 0.023425344 -0.014751236 -200.24902 0 1040800 -200.24902 -200.24902 -0.033413155 0.011726755 -0.035750087 -0.076216134 -200.24902 0 1040900 -200.24902 -200.24902 -0.023373274 -0.024861792 -0.0030981976 -0.042159831 -200.24902 0 1041000 -200.24902 -200.24902 -0.002102348 0.016528968 -0.0015940428 -0.021241969 -200.24902 0 1041100 -200.24902 -200.24902 -3.2110814e-05 -3.4719021e-05 -2.7446921e-05 -3.4166498e-05 -200.24902 0 1041200 -200.24902 -200.24902 3.899802e-08 1.3148488e-07 -9.3184616e-08 7.8693792e-08 -200.24902 0 1041300 -200.24902 -200.24902 9.8049658e-09 1.4321554e-08 1.8421403e-08 -3.328059e-09 -200.24902 0 1041400 -200.24902 -200.24902 2.1543557e-10 5.5781726e-11 9.9101907e-10 -4.0049408e-10 -200.24902 0 1041426 -200.24902 -200.24902 -5.5089931e-10 -1.9275408e-10 -8.2902562e-10 -6.3091825e-10 -200.24902 0 Loop time of 19.519 on 1 procs for 1214 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.246393587 -200.249024942 -200.249024942 Force two-norm initial, final = 0.604316 5.86452e-12 Force max component initial, final = 0.55612 3.36172e-12 Final line search alpha, max atom move = 1 3.36172e-12 Iterations, force evaluations = 1214 2428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.887 | 17.887 | 17.887 | 0.0 | 91.64 Neigh | 0.56159 | 0.56159 | 0.56159 | 0.0 | 2.88 Comm | 0.29633 | 0.29633 | 0.29633 | 0.0 | 1.52 Output | 0.00072193 | 0.00072193 | 0.00072193 | 0.0 | 0.00 Modify | 0.0025969 | 0.0025969 | 0.0025969 | 0.0 | 0.01 Other | | 0.7708 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74986 ave 74986 max 74986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74986 Ave neighs/atom = 646.431 Neighbor list builds = 136 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 : 1041426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041426 -200.32381 -200.32381 -25.715785 48.504132 18.65745 -144.30894 -200.32381 0 1041500 -200.3267 -200.3267 1.1598588 -0.58177919 -1.8264938 5.8878495 -200.3267 0 1041600 -200.32678 -200.32678 1.3851439 0.44083794 0.62986873 3.084725 -200.32678 0 1041700 -200.32679 -200.32679 -0.14352865 -0.38195722 -1.0161244 0.96749569 -200.32679 0 1041800 -200.3268 -200.3268 0.01731303 -0.20528829 -0.02059322 0.2778206 -200.3268 0 1041900 -200.3268 -200.3268 -0.04441344 -0.057262384 -0.10400585 0.028027918 -200.3268 0 1042000 -200.3268 -200.3268 -0.0029378916 0.048242226 -0.016093439 -0.040962462 -200.3268 0 1042100 -200.3268 -200.3268 0.00034803988 0.019816295 -0.0047983353 -0.01397384 -200.3268 0 1042200 -200.3268 -200.3268 0.00098479272 0.0004311063 -0.00035789048 0.0028811623 -200.3268 0 1042300 -200.3268 -200.3268 0.0012263892 0.0020256487 0.0018808467 -0.0002273277 -200.3268 0 1042400 -200.3268 -200.3268 -0.00025276438 -0.00013371185 -5.1310678e-05 -0.00057327061 -200.3268 0 1042500 -200.3268 -200.3268 1.4486997e-05 1.8151297e-05 1.4451424e-05 1.0858269e-05 -200.3268 0 1042523 -200.3268 -200.3268 2.7297466e-06 -8.7863449e-05 0.00014029681 -4.424412e-05 -200.3268 0 Loop time of 18.3324 on 1 procs for 1097 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.32381346 -200.326799324 -200.326799324 Force two-norm initial, final = 0.63166 6.95631e-07 Force max component initial, final = 0.585145 5.68737e-07 Final line search alpha, max atom move = 1 5.68737e-07 Iterations, force evaluations = 1097 2193 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.127 | 16.127 | 16.127 | 0.0 | 87.97 Neigh | 1.115 | 1.115 | 1.115 | 0.0 | 6.08 Comm | 0.36781 | 0.36781 | 0.36781 | 0.0 | 2.01 Output | 0.008812 | 0.008812 | 0.008812 | 0.0 | 0.05 Modify | 0.0022902 | 0.0022902 | 0.0022902 | 0.0 | 0.01 Other | | 0.7114 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74974 ave 74974 max 74974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74974 Ave neighs/atom = 646.328 Neighbor list builds = 248 Dangerous builds = 159 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1042523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042523 -200.40319 -200.40319 -26.053988 43.552223 23.254458 -144.96864 -200.40319 0 1042600 -200.40622 -200.40622 0.62966876 -5.6522929 5.4719552 2.069344 -200.40622 0 1042700 -200.40631 -200.40631 0.078918545 0.52662204 0.63631256 -0.92617897 -200.40631 0 1042800 -200.40631 -200.40631 0.021011393 -0.51805007 0.0042552323 0.57682902 -200.40631 0 1042900 -200.40631 -200.40631 0.44524534 0.3945216 0.42605186 0.51516256 -200.40631 0 1043000 -200.40631 -200.40631 -0.12613014 -0.36731916 0.047616051 -0.058687314 -200.40631 0 1043100 -200.40631 -200.40631 -0.033345974 -0.042324601 -0.0075550143 -0.050158307 -200.40631 0 1043200 -200.40631 -200.40631 0.0094993164 0.0055889561 0.00096813622 0.021940857 -200.40631 0 1043300 -200.40631 -200.40631 0.00065646207 0.0012575143 0.00019768145 0.0005141905 -200.40631 0 1043400 -200.40631 -200.40631 0.00056332821 0.00069648321 0.00032174267 0.00067175874 -200.40631 0 1043500 -200.40631 -200.40631 2.0885151e-08 -1.5430163e-06 -6.8408924e-07 2.289761e-06 -200.40631 0 1043600 -200.40631 -200.40631 5.9305859e-08 6.814898e-08 2.2810559e-07 -1.1833699e-07 -200.40631 0 1043700 -200.40631 -200.40631 -2.3623801e-08 -1.0618238e-08 -5.8886991e-08 -1.3661748e-09 -200.40631 0 1043779 -200.40631 -200.40631 -7.8711781e-10 4.6889916e-10 -5.9715026e-10 -2.2331023e-09 -200.40631 0 Loop time of 20.2593 on 1 procs for 1256 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.403192121 -200.406312299 -200.406312299 Force two-norm initial, final = 0.630856 1.35046e-11 Force max component initial, final = 0.587656 9.05465e-12 Final line search alpha, max atom move = 1 9.05465e-12 Iterations, force evaluations = 1256 2511 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.557 | 18.557 | 18.557 | 0.0 | 91.60 Neigh | 0.55465 | 0.55465 | 0.55465 | 0.0 | 2.74 Comm | 0.43079 | 0.43079 | 0.43079 | 0.0 | 2.13 Output | 0.00067854 | 0.00067854 | 0.00067854 | 0.0 | 0.00 Modify | 0.023014 | 0.023014 | 0.023014 | 0.0 | 0.11 Other | | 0.6935 | | | 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: 74850 ave 74850 max 74850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74850 Ave neighs/atom = 645.259 Neighbor list builds = 129 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 : 1043779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043779 -200.48101 -200.48101 -25.183191 34.929179 28.910555 -139.38931 -200.48101 0 1043800 -200.48334 -200.48334 2.9688745 3.492207 16.957361 -11.542945 -200.48334 0 1043900 -200.48393 -200.48393 0.22623143 -0.46266112 1.0402021 0.10115335 -200.48393 0 1044000 -200.48399 -200.48399 0.9048225 0.59187931 1.0205765 1.1020117 -200.48399 0 1044100 -200.48399 -200.48399 0.21906018 0.03056326 0.051287892 0.5753294 -200.48399 0 1044200 -200.48399 -200.48399 -0.0014103076 -0.010623651 -0.0024096578 0.0088023857 -200.48399 0 1044300 -200.48399 -200.48399 0.0032174698 0.0014166928 -0.00034927742 0.0085849939 -200.48399 0 1044400 -200.48399 -200.48399 5.6783367e-06 0.00027944415 -0.00041462777 0.00015221863 -200.48399 0 1044500 -200.48399 -200.48399 -5.4812077e-07 -5.0181095e-06 4.0203299e-06 -6.4658279e-07 -200.48399 0 1044600 -200.48399 -200.48399 -2.9074578e-09 -3.1694265e-09 1.1424923e-09 -6.6954391e-09 -200.48399 0 1044700 -200.48399 -200.48399 9.3804905e-10 1.4142214e-09 1.0843656e-09 3.1556014e-10 -200.48399 0 1044800 -200.48399 -200.48399 -7.1681901e-10 5.5769662e-10 -1.5306537e-09 -1.1775e-09 -200.48399 0 1044890 -200.48399 -200.48399 -2.1736953e-11 -4.6072958e-11 -5.3967304e-10 5.2053514e-10 -200.48399 0 Loop time of 17.9641 on 1 procs for 1111 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.481014288 -200.483990315 -200.483990315 Force two-norm initial, final = 0.603946 3.22635e-12 Force max component initial, final = 0.564883 2.1864e-12 Final line search alpha, max atom move = 1 2.1864e-12 Iterations, force evaluations = 1111 2222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.39 | 16.39 | 16.39 | 0.0 | 91.24 Neigh | 0.6331 | 0.6331 | 0.6331 | 0.0 | 3.52 Comm | 0.28921 | 0.28921 | 0.28921 | 0.0 | 1.61 Output | 0.00061727 | 0.00061727 | 0.00061727 | 0.0 | 0.00 Modify | 0.002342 | 0.002342 | 0.002342 | 0.0 | 0.01 Other | | 0.6491 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74882 ave 74882 max 74882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74882 Ave neighs/atom = 645.534 Neighbor list builds = 134 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1044890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044890 -200.55331 -200.55331 -23.270687 22.883091 35.092728 -127.78788 -200.55331 0 1044900 -200.55524 -200.55524 5.7985337 8.404176 4.2813668 4.7100584 -200.55524 0 1045000 -200.55582 -200.55582 0.16044744 0.80187872 -0.62129104 0.30075464 -200.55582 0 1045100 -200.55588 -200.55588 0.052490108 0.31059802 -0.28414686 0.13101917 -200.55588 0 1045200 -200.55588 -200.55588 -0.030804748 0.12762809 -0.15849624 -0.061546088 -200.55588 0 1045300 -200.55588 -200.55588 0.099053715 0.1069295 0.1567645 0.033467141 -200.55588 0 1045400 -200.55588 -200.55588 -0.0022640501 -0.014173793 0.014407133 -0.00702549 -200.55588 0 1045500 -200.55588 -200.55588 -2.8474532e-05 -0.00093204815 -0.00083763093 0.0016842555 -200.55588 0 1045600 -200.55588 -200.55588 -1.504772e-07 -6.7386218e-06 9.7432462e-06 -3.456056e-06 -200.55588 0 1045618 -200.55588 -200.55588 3.4294297e-06 -1.8471544e-05 2.4106717e-05 4.653116e-06 -200.55588 0 Loop time of 11.9467 on 1 procs for 728 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.55331447 -200.555876987 -200.555876987 Force two-norm initial, final = 0.554066 3.34669e-07 Force max component initial, final = 0.517735 9.76365e-08 Final line search alpha, max atom move = 0.5 4.88182e-08 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.801 | 10.801 | 10.801 | 0.0 | 90.41 Neigh | 0.45345 | 0.45345 | 0.45345 | 0.0 | 3.80 Comm | 0.25876 | 0.25876 | 0.25876 | 0.0 | 2.17 Output | 0.00048208 | 0.00048208 | 0.00048208 | 0.0 | 0.00 Modify | 0.0015473 | 0.0015473 | 0.0015473 | 0.0 | 0.01 Other | | 0.4315 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74914 ave 74914 max 74914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74914 Ave neighs/atom = 645.81 Neighbor list builds = 114 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 : 1045618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045618 -200.6161 -200.6161 -19.956968 7.8600503 41.241971 -108.97293 -200.6161 0 1045700 -200.61788 -200.61788 3.1062913 0.88589629 1.9213185 6.5116592 -200.61788 0 1045800 -200.61799 -200.61799 1.8990926 1.9743192 -0.22594413 3.9489026 -200.61799 0 1045900 -200.61802 -200.61802 0.68356204 -0.11273282 -0.65920941 2.8226284 -200.61802 0 1046000 -200.61803 -200.61803 0.082401311 0.10519003 0.04689553 0.095118372 -200.61803 0 1046100 -200.61803 -200.61803 0.021527384 0.071041558 0.053846208 -0.060305613 -200.61803 0 1046200 -200.61803 -200.61803 -0.2400662 -0.29278886 -0.28487329 -0.14253645 -200.61803 0 1046300 -200.61803 -200.61803 -0.03855491 -0.036440112 -0.052153818 -0.027070799 -200.61803 0 1046400 -200.61803 -200.61803 0.0021571084 -0.018600963 0.011447459 0.013624828 -200.61803 0 1046500 -200.61803 -200.61803 -5.2704412e-05 -3.5842432e-06 -9.4401934e-05 -6.0127057e-05 -200.61803 0 1046600 -200.61803 -200.61803 -1.1902896e-05 8.6735722e-05 -2.1007971e-05 -0.00010143644 -200.61803 0 1046700 -200.61803 -200.61803 -2.0744049e-06 -1.9378104e-06 -1.8186477e-06 -2.4667567e-06 -200.61803 0 1046727 -200.61803 -200.61803 -8.5402228e-08 -1.5320372e-07 -9.1800161e-08 -1.1202803e-08 -200.61803 0 Loop time of 19.2548 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 = -200.616100371 -200.618030012 -200.618030012 Force two-norm initial, final = 0.480964 1.05252e-09 Force max component initial, final = 0.441406 6.204e-10 Final line search alpha, max atom move = 1 6.204e-10 Iterations, force evaluations = 1109 2218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.41 | 16.41 | 16.41 | 0.0 | 85.22 Neigh | 1.7585 | 1.7585 | 1.7585 | 0.0 | 9.13 Comm | 0.34243 | 0.34243 | 0.34243 | 0.0 | 1.78 Output | 0.00064564 | 0.00064564 | 0.00064564 | 0.0 | 0.00 Modify | 0.0022871 | 0.0022871 | 0.0022871 | 0.0 | 0.01 Other | | 0.7413 | | | 3.85 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: 74926 ave 74926 max 74926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74926 Ave neighs/atom = 645.914 Neighbor list builds = 384 Dangerous builds = 278 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1046727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046727 -200.66586 -200.66586 -15.803119 -9.4687425 47.485828 -85.426442 -200.66586 0 1046800 -200.66703 -200.66703 3.7940308 3.073189 6.7747207 1.5341825 -200.66703 0 1046900 -200.66708 -200.66708 -0.78337604 -1.6787558 -0.47506419 -0.19630808 -200.66708 0 1047000 -200.66708 -200.66708 0.014193939 0.22903514 -0.54260019 0.35614687 -200.66708 0 1047100 -200.66708 -200.66708 -0.24903881 -0.42663539 0.30269026 -0.6231713 -200.66708 0 1047200 -200.66708 -200.66708 0.00023199887 0.10636471 -0.042697671 -0.062971038 -200.66708 0 1047300 -200.66708 -200.66708 0.016170675 0.19870928 -0.10505704 -0.045140221 -200.66708 0 1047400 -200.66708 -200.66708 0.0082506591 -0.043343955 0.082764759 -0.014668826 -200.66708 0 1047500 -200.66708 -200.66708 -0.010305868 -0.013107912 -0.0057063551 -0.012103337 -200.66708 0 1047600 -200.66708 -200.66708 1.1445756e-05 -1.2585265e-05 2.905245e-05 1.7870084e-05 -200.66708 0 1047700 -200.66708 -200.66708 -2.7902273e-06 -1.9071612e-06 -7.6123952e-07 -5.7022813e-06 -200.66708 0 1047800 -200.66708 -200.66708 -1.0027738e-09 1.1746499e-08 -1.2083264e-08 -2.6715564e-09 -200.66708 0 1047828 -200.66708 -200.66708 -8.6550387e-10 -3.0663311e-09 -3.7507067e-09 4.2205261e-09 -200.66708 0 Loop time of 17.6764 on 1 procs for 1101 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.665857953 -200.66708429 -200.66708429 Force two-norm initial, final = 0.403588 5.13016e-11 Force max component initial, final = 0.345964 1.70961e-11 Final line search alpha, max atom move = 1 1.70961e-11 Iterations, force evaluations = 1101 2202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.206 | 16.206 | 16.206 | 0.0 | 91.68 Neigh | 0.39639 | 0.39639 | 0.39639 | 0.0 | 2.24 Comm | 0.32765 | 0.32765 | 0.32765 | 0.0 | 1.85 Output | 0.00062203 | 0.00062203 | 0.00062203 | 0.0 | 0.00 Modify | 0.0022907 | 0.0022907 | 0.0022907 | 0.0 | 0.01 Other | | 0.7439 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74954 ave 74954 max 74954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74954 Ave neighs/atom = 646.155 Neighbor list builds = 90 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1047828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047828 -200.70021 -200.70021 -10.86475 -26.669643 52.5355 -58.460108 -200.70021 0 1047900 -200.70077 -200.70077 2.7346747 2.6007724 4.6721537 0.9310981 -200.70077 0 1048000 -200.70082 -200.70082 0.079012171 -0.13967778 -1.0384673 1.4151816 -200.70082 0 1048100 -200.70083 -200.70083 -0.13970835 -0.083687706 -0.24603758 -0.089399771 -200.70083 0 1048200 -200.70083 -200.70083 -0.037285121 -0.042463151 -0.036285452 -0.03310676 -200.70083 0 1048300 -200.70083 -200.70083 0.00017306312 -0.014788156 0.022441576 -0.0071342305 -200.70083 0 1048400 -200.70083 -200.70083 0.0013875576 0.0054986126 -0.0049123868 0.0035764472 -200.70083 0 1048475 -200.70083 -200.70083 0.0017820339 0.0011811739 0.0025466129 0.0016183148 -200.70083 0 Loop time of 10.833 on 1 procs for 647 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.700210141 -200.700827666 -200.700827666 Force two-norm initial, final = 0.339453 1.31725e-05 Force max component initial, final = 0.236721 1.03078e-05 Final line search alpha, max atom move = 1 1.03078e-05 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5573 | 9.5573 | 9.5573 | 0.0 | 88.22 Neigh | 0.66198 | 0.66198 | 0.66198 | 0.0 | 6.11 Comm | 0.18033 | 0.18033 | 0.18033 | 0.0 | 1.66 Output | 0.00036263 | 0.00036263 | 0.00036263 | 0.0 | 0.00 Modify | 0.009599 | 0.009599 | 0.009599 | 0.0 | 0.09 Other | | 0.4235 | | | 3.91 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: 74942 ave 74942 max 74942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74942 Ave neighs/atom = 646.052 Neighbor list builds = 134 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 : 1048475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048475 -200.71845 -200.71845 -5.545018 -42.697129 56.611844 -30.549769 -200.71845 0 1048500 -200.71866 -200.71866 0.54864739 0.63808732 1.3321862 -0.32433138 -200.71866 0 1048600 -200.71868 -200.71868 0.14738066 -0.20706106 0.26346464 0.38573841 -200.71868 0 1048700 -200.71868 -200.71868 -0.21939004 -0.27667186 -0.27101239 -0.11048587 -200.71868 0 1048800 -200.71868 -200.71868 -0.11491237 0.11214638 -0.18913608 -0.2677474 -200.71868 0 1048900 -200.71868 -200.71868 -0.01261623 -0.031747715 -0.11741874 0.11131776 -200.71868 0 1049000 -200.71868 -200.71868 -0.0063946323 0.00069942955 -0.0097626438 -0.010120683 -200.71868 0 1049100 -200.71868 -200.71868 0.0030758642 0.0048060189 -0.0014038462 0.0058254199 -200.71868 0 1049200 -200.71868 -200.71868 -1.1662399e-07 4.2696368e-06 5.4842981e-06 -1.0103807e-05 -200.71868 0 1049221 -200.71868 -200.71868 3.5815694e-08 2.128033e-06 2.4282617e-06 -4.4488476e-06 -200.71868 0 Loop time of 11.8419 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 = linesearch alpha is zero Energy initial, next-to-last, final = -200.718454589 -200.718684729 -200.718684729 Force two-norm initial, final = 0.313673 5.38842e-08 Force max component initial, final = 0.229215 1.80143e-08 Final line search alpha, max atom move = 0.5 9.00717e-09 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.922 | 10.922 | 10.922 | 0.0 | 92.23 Neigh | 0.15933 | 0.15933 | 0.15933 | 0.0 | 1.35 Comm | 0.22281 | 0.22281 | 0.22281 | 0.0 | 1.88 Output | 0.0004847 | 0.0004847 | 0.0004847 | 0.0 | 0.00 Modify | 0.0015459 | 0.0015459 | 0.0015459 | 0.0 | 0.01 Other | | 0.5356 | | | 4.52 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: 74818 ave 74818 max 74818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74818 Ave neighs/atom = 644.983 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 : 1049221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049221 -200.72171 -200.72171 -0.84949465 -56.104621 58.377438 -4.8213008 -200.72171 0 1049300 -200.7218 -200.7218 0.32325852 -0.13734754 0.10904821 0.99807489 -200.7218 0 1049400 -200.7218 -200.7218 0.055718816 0.14269483 0.34209688 -0.31763526 -200.7218 0 1049500 -200.7218 -200.7218 -0.13159568 -0.1700516 -0.20986794 -0.014867489 -200.7218 0 1049600 -200.7218 -200.7218 0.053736065 -0.023310543 0.088008376 0.096510361 -200.7218 0 1049700 -200.7218 -200.7218 -0.016166827 -0.013666239 -0.021015173 -0.01381907 -200.7218 0 1049772 -200.7218 -200.7218 -0.00050753076 -0.00067012334 -0.0011757965 0.00032332754 -200.7218 0 Loop time of 8.76754 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 = -200.721708035 -200.721803235 -200.721803235 Force two-norm initial, final = 0.328464 8.0798e-06 Force max component initial, final = 0.236352 4.75866e-06 Final line search alpha, max atom move = 1 4.75866e-06 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1242 | 8.1242 | 8.1242 | 0.0 | 92.66 Neigh | 0.15229 | 0.15229 | 0.15229 | 0.0 | 1.74 Comm | 0.12328 | 0.12328 | 0.12328 | 0.0 | 1.41 Output | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.00 Modify | 0.0011625 | 0.0011625 | 0.0011625 | 0.0 | 0.01 Other | | 0.3664 | | | 4.18 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: 74830 ave 74830 max 74830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74830 Ave neighs/atom = 645.086 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 : 1049772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049772 -200.71263 -200.71263 2.8196971 -65.09419 58.071886 15.481395 -200.71263 0 1049800 -200.71277 -200.71277 -0.87362703 0.40398697 -2.3464572 -0.67841083 -200.71277 0 1049900 -200.71277 -200.71277 -0.1379348 -0.17629069 -0.24503771 0.0075239939 -200.71277 0 1050000 -200.71277 -200.71277 -0.04681166 -0.011929569 -0.010699467 -0.11780594 -200.71277 0 1050100 -200.71277 -200.71277 -0.0061575392 -0.047490032 -0.012399084 0.041416498 -200.71277 0 1050200 -200.71277 -200.71277 -0.019091088 -0.023937164 -0.027646118 -0.0056899829 -200.71277 0 1050300 -200.71277 -200.71277 0.00016334218 7.7106158e-05 0.0002023555 0.00021056489 -200.71277 0 1050400 -200.71277 -200.71277 0.00062895899 -0.0011031759 1.6670931e-05 0.0029733819 -200.71277 0 1050427 -200.71277 -200.71277 0.00011425004 5.0320975e-05 -0.00035286134 0.00064529049 -200.71277 0 Loop time of 10.3321 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 = -200.712631014 -200.712773518 -200.712773518 Force two-norm initial, final = 0.358958 3.65239e-06 Force max component initial, final = 0.263545 2.61245e-06 Final line search alpha, max atom move = 1 2.61245e-06 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6814 | 9.6814 | 9.6814 | 0.0 | 93.70 Neigh | 0.059234 | 0.059234 | 0.059234 | 0.0 | 0.57 Comm | 0.18204 | 0.18204 | 0.18204 | 0.0 | 1.76 Output | 0.00040555 | 0.00040555 | 0.00040555 | 0.0 | 0.00 Modify | 0.0014 | 0.0014 | 0.0014 | 0.0 | 0.01 Other | | 0.4077 | | | 3.95 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: 74418 ave 74418 max 74418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74418 Ave neighs/atom = 641.534 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 : 1050427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050427 -200.69482 -200.69482 5.6296906 -68.941846 54.944219 30.886699 -200.69482 0 1050500 -200.69507 -200.69507 0.17494993 0.86537104 -0.6699371 0.32941584 -200.69507 0 1050600 -200.69507 -200.69507 0.54349641 1.0994132 0.64937158 -0.11829559 -200.69507 0 1050700 -200.69507 -200.69507 0.14560118 0.21732681 0.31750746 -0.098030723 -200.69507 0 1050800 -200.69507 -200.69507 0.0061561552 0.026227723 -0.051760628 0.04400137 -200.69507 0 1050900 -200.69507 -200.69507 -0.0045920622 -0.0032890759 -0.0015385293 -0.0089485813 -200.69507 0 1051000 -200.69507 -200.69507 -0.0019832835 -0.0033878647 -0.00091366919 -0.0016483166 -200.69507 0 1051086 -200.69507 -200.69507 -0.0015277819 -0.0010156633 -0.00017168734 -0.0033959951 -200.69507 0 Loop time of 10.6403 on 1 procs for 659 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.694819867 -200.695074454 -200.695074454 Force two-norm initial, final = 0.379065 2.12158e-05 Force max component initial, final = 0.279127 1.37484e-05 Final line search alpha, max atom move = 1 1.37484e-05 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7624 | 9.7624 | 9.7624 | 0.0 | 91.75 Neigh | 0.2739 | 0.2739 | 0.2739 | 0.0 | 2.57 Comm | 0.18491 | 0.18491 | 0.18491 | 0.0 | 1.74 Output | 0.00036788 | 0.00036788 | 0.00036788 | 0.0 | 0.00 Modify | 0.0013754 | 0.0013754 | 0.0013754 | 0.0 | 0.01 Other | | 0.4174 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74202 ave 74202 max 74202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74202 Ave neighs/atom = 639.672 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 : 1051086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051086 -200.67216 -200.67216 7.5571475 -67.094354 50.043217 39.72258 -200.67216 0 1051100 -200.67243 -200.67243 -0.9065237 2.2675416 2.2184266 -7.2055393 -200.67243 0 1051200 -200.67249 -200.67249 -0.9289864 -0.86300679 -0.96531665 -0.95863576 -200.67249 0 1051300 -200.67249 -200.67249 -0.12099243 -0.37451989 -0.042080038 0.053622625 -200.67249 0 1051400 -200.6725 -200.6725 -0.071319995 -0.10587841 -0.0373178 -0.070763773 -200.6725 0 1051500 -200.6725 -200.6725 0.024421459 -0.014444017 0.15227142 -0.064563022 -200.6725 0 1051600 -200.6725 -200.6725 0.0023296899 0.022353768 0.0028355064 -0.018200205 -200.6725 0 1051700 -200.6725 -200.6725 -0.0075441717 -0.0093561457 -0.0049530582 -0.0083233111 -200.6725 0 1051800 -200.6725 -200.6725 3.7896964e-05 6.6303265e-05 -0.0029072022 0.0029545899 -200.6725 0 1051900 -200.6725 -200.6725 2.4307246e-05 -5.3953438e-06 1.2716814e-05 6.5600269e-05 -200.6725 0 1052000 -200.6725 -200.6725 1.4965669e-06 4.0057503e-06 9.2526766e-07 -4.4131723e-07 -200.6725 0 1052100 -200.6725 -200.6725 2.0670351e-06 -1.0175601e-06 1.8179958e-06 5.4006696e-06 -200.6725 0 1052200 -200.6725 -200.6725 -2.4392146e-08 5.6625763e-07 -1.0781843e-06 4.3875022e-07 -200.6725 0 1052263 -200.6725 -200.6725 4.0983336e-07 9.1329969e-07 -3.1620919e-07 6.3240958e-07 -200.6725 0 Loop time of 18.5548 on 1 procs for 1177 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.672156272 -200.672495614 -200.672495614 Force two-norm initial, final = 0.376535 4.70585e-09 Force max component initial, final = 0.27166 3.69959e-09 Final line search alpha, max atom move = 1 3.69959e-09 Iterations, force evaluations = 1177 2352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.433 | 17.433 | 17.433 | 0.0 | 93.96 Neigh | 0.14741 | 0.14741 | 0.14741 | 0.0 | 0.79 Comm | 0.24279 | 0.24279 | 0.24279 | 0.0 | 1.31 Output | 0.00068521 | 0.00068521 | 0.00068521 | 0.0 | 0.00 Modify | 0.0024827 | 0.0024827 | 0.0024827 | 0.0 | 0.01 Other | | 0.7281 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74206 ave 74206 max 74206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74206 Ave neighs/atom = 639.707 Neighbor list builds = 34 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1052263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052263 -200.64827 -200.64827 7.8550756 -61.327949 42.867957 42.025219 -200.64827 0 1052300 -200.64858 -200.64858 1.9564821 1.8537008 -0.021877832 4.0376234 -200.64858 0 1052400 -200.64861 -200.64861 0.77393951 0.96851541 1.7355768 -0.3822737 -200.64861 0 1052500 -200.64862 -200.64862 0.49284428 0.80775633 1.0045418 -0.33376532 -200.64862 0 1052600 -200.64862 -200.64862 -0.11507019 -0.16119475 -0.35829328 0.17427747 -200.64862 0 1052700 -200.64862 -200.64862 -0.063995044 -0.094459354 0.08798952 -0.1855153 -200.64862 0 1052800 -200.64862 -200.64862 -0.0058635426 -0.007599463 0.0019665542 -0.011957719 -200.64862 0 1052900 -200.64862 -200.64862 -0.026486892 -0.035002724 -0.025633107 -0.018824844 -200.64862 0 1053000 -200.64862 -200.64862 -0.0010416046 -0.0011469806 -0.00099159898 -0.00098623409 -200.64862 0 1053100 -200.64862 -200.64862 1.6127297e-07 1.5228518e-06 -8.7265615e-07 -1.6637674e-07 -200.64862 0 1053200 -200.64862 -200.64862 -8.911896e-09 -3.7655031e-09 8.4437771e-09 -3.1413962e-08 -200.64862 0 1053300 -200.64862 -200.64862 -3.6912233e-09 -5.2615993e-09 -3.1990994e-09 -2.6129713e-09 -200.64862 0 1053400 -200.64862 -200.64862 6.1172443e-10 9.3253274e-10 4.8719459e-10 4.1544594e-10 -200.64862 0 1053476 -200.64862 -200.64862 1.5359159e-09 1.0430845e-09 1.4432726e-09 2.1213905e-09 -200.64862 0 Loop time of 19.5466 on 1 procs for 1213 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.648273022 -200.648622123 -200.648622123 Force two-norm initial, final = 0.349181 1.2021e-11 Force max component initial, final = 0.248326 8.58888e-12 Final line search alpha, max atom move = 1 8.58888e-12 Iterations, force evaluations = 1213 2426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.959 | 17.959 | 17.959 | 0.0 | 91.88 Neigh | 0.457 | 0.457 | 0.457 | 0.0 | 2.34 Comm | 0.34634 | 0.34634 | 0.34634 | 0.0 | 1.77 Output | 0.0006907 | 0.0006907 | 0.0006907 | 0.0 | 0.00 Modify | 0.0025129 | 0.0025129 | 0.0025129 | 0.0 | 0.01 Other | | 0.7808 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73950 ave 73950 max 73950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73950 Ave neighs/atom = 637.5 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 : 1053476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053476 -200.62628 -200.62628 7.059005 -52.255883 34.759188 38.673709 -200.62628 0 1053500 -200.62654 -200.62654 1.7469085 1.2238958 -7.0278437 11.044674 -200.62654 0 1053600 -200.62655 -200.62655 0.69436203 0.78754839 0.62382795 0.67170975 -200.62655 0 1053700 -200.62656 -200.62656 -0.081138797 0.23774322 -0.23378617 -0.24737343 -200.62656 0 1053800 -200.62656 -200.62656 0.28257159 0.7101647 0.32273192 -0.18518185 -200.62656 0 1053900 -200.62656 -200.62656 -0.2472245 -0.38881524 -0.10205377 -0.2508045 -200.62656 0 1054000 -200.62656 -200.62656 -0.010507761 0.047045376 0.072636708 -0.15120537 -200.62656 0 1054100 -200.62656 -200.62656 0.0041915361 0.0302905 -0.0010774751 -0.016638416 -200.62656 0 1054200 -200.62656 -200.62656 -6.7091411e-05 -0.0077211006 0.0056032767 0.0019165497 -200.62656 0 1054300 -200.62656 -200.62656 0.00045480407 0.00066739458 0.0003659765 0.00033104111 -200.62656 0 1054395 -200.62656 -200.62656 0.00055741691 6.8151329e-05 0.00098617077 0.00061792863 -200.62656 0 Loop time of 14.6392 on 1 procs for 919 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.626280218 -200.626562415 -200.626562415 Force two-norm initial, final = 0.300189 4.74363e-06 Force max component initial, final = 0.211603 3.99282e-06 Final line search alpha, max atom move = 1 3.99282e-06 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.557 | 13.557 | 13.557 | 0.0 | 92.61 Neigh | 0.15217 | 0.15217 | 0.15217 | 0.0 | 1.04 Comm | 0.30609 | 0.30609 | 0.30609 | 0.0 | 2.09 Output | 0.00050163 | 0.00050163 | 0.00050163 | 0.0 | 0.00 Modify | 0.0019863 | 0.0019863 | 0.0019863 | 0.0 | 0.01 Other | | 0.6211 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74162 ave 74162 max 74162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74162 Ave neighs/atom = 639.328 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 : 1054395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054395 -200.60859 -200.60859 5.9928103 -39.418077 25.701228 31.695281 -200.60859 0 1054400 -200.60871 -200.60871 -4.5915564 -7.2422283 -1.1846302 -5.3478108 -200.60871 0 1054500 -200.60877 -200.60877 0.16501048 -0.69309706 0.84807554 0.34005296 -200.60877 0 1054600 -200.60877 -200.60877 0.027507206 -0.11219756 0.24619644 -0.051477262 -200.60877 0 1054700 -200.60877 -200.60877 -0.089531622 -0.058700676 0.029610966 -0.23950516 -200.60877 0 1054800 -200.60877 -200.60877 0.10324155 0.017651544 0.20536867 0.086704443 -200.60877 0 1054900 -200.60877 -200.60877 0.014909246 0.013652083 0.018181298 0.012894356 -200.60877 0 1055000 -200.60877 -200.60877 0.0011363619 -0.042568807 0.020900896 0.025076997 -200.60877 0 1055100 -200.60877 -200.60877 -2.5714887e-06 -4.3484702e-06 -7.8847681e-06 4.5187724e-06 -200.60877 0 1055196 -200.60877 -200.60877 -4.6875223e-05 0.00020234121 -0.00029304912 -4.9917756e-05 -200.60877 0 Loop time of 12.728 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 = -200.608589465 -200.608769607 -200.608769607 Force two-norm initial, final = 0.231175 1.56428e-06 Force max component initial, final = 0.159628 1.18663e-06 Final line search alpha, max atom move = 1 1.18663e-06 Iterations, force evaluations = 801 1601 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.897 | 11.897 | 11.897 | 0.0 | 93.47 Neigh | 0.098946 | 0.098946 | 0.098946 | 0.0 | 0.78 Comm | 0.17897 | 0.17897 | 0.17897 | 0.0 | 1.41 Output | 0.00045586 | 0.00045586 | 0.00045586 | 0.0 | 0.00 Modify | 0.001698 | 0.001698 | 0.001698 | 0.0 | 0.01 Other | | 0.5505 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74134 ave 74134 max 74134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74134 Ave neighs/atom = 639.086 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 : 1055196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055196 -200.59694 -200.59694 4.1588142 -24.776321 16.237682 21.015082 -200.59694 0 1055200 -200.59698 -200.59698 8.8350579 12.998516 -13.634215 27.140873 -200.59698 0 1055300 -200.59702 -200.59702 0.048594051 0.056775087 -0.082531919 0.17153899 -200.59702 0 1055400 -200.59702 -200.59702 -0.073411339 -0.10603537 -0.066655589 -0.047543061 -200.59702 0 1055500 -200.59702 -200.59702 0.12970625 0.011434226 0.19860206 0.17908245 -200.59702 0 1055600 -200.59702 -200.59702 0.0060938612 0.0063976065 0.00056955955 0.011314418 -200.59702 0 1055700 -200.59702 -200.59702 -0.0031124508 -0.0014046955 -6.7570515e-05 -0.0078650862 -200.59702 0 1055706 -200.59702 -200.59702 -0.0046217507 -0.0056836676 -0.0058987399 -0.0022828447 -200.59702 0 Loop time of 8.16858 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 = -200.596939881 -200.597019148 -200.597019148 Force two-norm initial, final = 0.148073 3.92834e-05 Force max component initial, final = 0.10034 2.38875e-05 Final line search alpha, max atom move = 1 2.38875e-05 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6137 | 7.6137 | 7.6137 | 0.0 | 93.21 Neigh | 0.11906 | 0.11906 | 0.11906 | 0.0 | 1.46 Comm | 0.11553 | 0.11553 | 0.11553 | 0.0 | 1.41 Output | 0.00032902 | 0.00032902 | 0.00032902 | 0.0 | 0.00 Modify | 0.0010881 | 0.0010881 | 0.0010881 | 0.0 | 0.01 Other | | 0.3188 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9394 ave 9394 max 9394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74126 ave 74126 max 74126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74126 Ave neighs/atom = 639.017 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 : 1055706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055706 -200.59237 -200.59237 1.5768172 -9.802986 6.0640669 8.4693706 -200.59237 0 1055800 -200.59238 -200.59238 0.0053378535 -0.079976026 0.0040774405 0.091912146 -200.59238 0 1055900 -200.59238 -200.59238 -0.010004801 -0.019478741 -0.11567247 0.10513681 -200.59238 0 1056000 -200.59238 -200.59238 -0.017306691 0.015792118 -0.13593422 0.06822203 -200.59238 0 1056100 -200.59238 -200.59238 0.011905972 0.016734059 0.0038670668 0.015116789 -200.59238 0 1056132 -200.59238 -200.59238 0.0093874006 0.013395854 0.0059165957 0.0088497519 -200.59238 0 Loop time of 6.73042 on 1 procs for 426 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.592365138 -200.592379372 -200.592379372 Force two-norm initial, final = 0.0583851 9.55798e-05 Force max component initial, final = 0.0397016 5.42562e-05 Final line search alpha, max atom move = 1 5.42562e-05 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2711 | 6.2711 | 6.2711 | 0.0 | 93.18 Neigh | 0.031936 | 0.031936 | 0.031936 | 0.0 | 0.47 Comm | 0.10707 | 0.10707 | 0.10707 | 0.0 | 1.59 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.00 Modify | 0.00087452 | 0.00087452 | 0.00087452 | 0.0 | 0.01 Other | | 0.3192 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74130 ave 74130 max 74130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74130 Ave neighs/atom = 639.052 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1056132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056132 -200.59525 -200.59525 -0.66948882 6.1278484 -3.7003734 -4.4359414 -200.59525 0 1056200 -200.59526 -200.59526 -0.0059790761 -0.034693116 0.0052339391 0.011521948 -200.59526 0 1056300 -200.59526 -200.59526 0.0015641436 0.013592991 0.024686084 -0.033586644 -200.59526 0 1056400 -200.59526 -200.59526 -0.028027903 -0.053969153 -7.1723066e-05 -0.030042832 -200.59526 0 1056500 -200.59526 -200.59526 -0.0036551853 -0.00055996255 -0.028691032 0.018285438 -200.59526 0 1056600 -200.59526 -200.59526 -0.0011869436 -0.0018848753 -0.0013439793 -0.00033197617 -200.59526 0 1056700 -200.59526 -200.59526 0.00031327131 -0.00037708327 -0.00076991246 0.0020868097 -200.59526 0 1056800 -200.59526 -200.59526 6.6698826e-05 7.555036e-05 0.00040359088 -0.00027904476 -200.59526 0 1056900 -200.59526 -200.59526 -0.00011248021 5.6785487e-05 -0.00025524393 -0.0001389822 -200.59526 0 1057000 -200.59526 -200.59526 -1.9405676e-05 0.00023980016 -0.00026596717 -3.2050021e-05 -200.59526 0 1057100 -200.59526 -200.59526 3.1946486e-05 6.8547579e-05 -1.0910026e-06 2.8382883e-05 -200.59526 0 1057200 -200.59526 -200.59526 -5.5117226e-06 -5.5686249e-06 -4.8741461e-06 -6.0923968e-06 -200.59526 0 1057236 -200.59526 -200.59526 7.3665281e-07 1.818698e-05 8.0760689e-06 -2.4053091e-05 -200.59526 0 Loop time of 17.3611 on 1 procs for 1104 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.595254262 -200.595260536 -200.595260536 Force two-norm initial, final = 0.0344691 1.4837e-07 Force max component initial, final = 0.0248178 9.74163e-08 Final line search alpha, max atom move = 1 9.74163e-08 Iterations, force evaluations = 1104 2207 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.4 | 16.4 | 16.4 | 0.0 | 94.46 Neigh | 0.03179 | 0.03179 | 0.03179 | 0.0 | 0.18 Comm | 0.21079 | 0.21079 | 0.21079 | 0.0 | 1.21 Output | 0.00065637 | 0.00065637 | 0.00065637 | 0.0 | 0.00 Modify | 0.018702 | 0.018702 | 0.018702 | 0.0 | 0.11 Other | | 0.6991 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74146 ave 74146 max 74146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74146 Ave neighs/atom = 639.19 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 : 1057236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057236 -200.60534 -200.60534 -3.3605739 21.18744 -13.757405 -17.511757 -200.60534 0 1057300 -200.6054 -200.6054 0.96108649 0.8557119 1.4495654 0.57798213 -200.6054 0 1057400 -200.6054 -200.6054 -0.059135886 0.23858924 -0.19146981 -0.22452709 -200.6054 0 1057500 -200.6054 -200.6054 -0.19436022 -0.16468658 -0.31183718 -0.10655689 -200.6054 0 1057600 -200.6054 -200.6054 0.038882489 0.037493376 0.015306581 0.063847509 -200.6054 0 1057700 -200.6054 -200.6054 -0.0053517912 0.012801833 -0.010949449 -0.017907759 -200.6054 0 1057800 -200.6054 -200.6054 0.017551341 0.012506277 0.013283429 0.026864316 -200.6054 0 1057900 -200.6054 -200.6054 -0.0022760229 -0.0041476807 -0.0068865429 0.0042061549 -200.6054 0 1058000 -200.6054 -200.6054 0.00011226902 0.00076574877 -0.00061776049 0.00018881878 -200.6054 0 1058061 -200.6054 -200.6054 1.092963e-07 2.8676256e-07 -5.4829473e-08 9.5955802e-08 -200.6054 0 Loop time of 12.9952 on 1 procs for 825 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.605342971 -200.605400618 -200.605400618 Force two-norm initial, final = 0.125331 1.16669e-08 Force max component initial, final = 0.0858088 2.27789e-09 Final line search alpha, max atom move = 0.5 1.13895e-09 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.202 | 12.202 | 12.202 | 0.0 | 93.90 Neigh | 0.051307 | 0.051307 | 0.051307 | 0.0 | 0.39 Comm | 0.23593 | 0.23593 | 0.23593 | 0.0 | 1.82 Output | 0.00048208 | 0.00048208 | 0.00048208 | 0.0 | 0.00 Modify | 0.022162 | 0.022162 | 0.022162 | 0.0 | 0.17 Other | | 0.4833 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74150 ave 74150 max 74150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74150 Ave neighs/atom = 639.224 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1058061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058061 -200.62173 -200.62173 -5.386097 35.527815 -23.256537 -28.429569 -200.62173 0 1058100 -200.62187 -200.62187 -1.3564354 -0.54980479 -1.1749433 -2.3445582 -200.62187 0 1058200 -200.62188 -200.62188 0.053603763 0.1291837 -0.0053556397 0.03698323 -200.62188 0 1058300 -200.62188 -200.62188 0.022563821 -0.011504172 0.054019538 0.025176096 -200.62188 0 1058400 -200.62188 -200.62188 -0.0014163446 0.012822877 -0.050771241 0.033699331 -200.62188 0 1058500 -200.62188 -200.62188 0.0021272676 0.0066059739 -0.0052166595 0.0049924884 -200.62188 0 1058600 -200.62188 -200.62188 0.0052515425 0.0044207784 0.0038651707 0.0074686782 -200.62188 0 1058700 -200.62188 -200.62188 -6.9080569e-05 7.4655714e-05 -0.00014017989 -0.00014171753 -200.62188 0 1058767 -200.62188 -200.62188 -2.2926126e-07 7.6890499e-07 -8.0364554e-07 -6.5304322e-07 -200.62188 0 Loop time of 11.2428 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.621734812 -200.621884801 -200.621884801 Force two-norm initial, final = 0.208251 7.22164e-08 Force max component initial, final = 0.143883 1.47892e-08 Final line search alpha, max atom move = 0.5 7.39461e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.483 | 10.483 | 10.483 | 0.0 | 93.24 Neigh | 0.12567 | 0.12567 | 0.12567 | 0.0 | 1.12 Comm | 0.15769 | 0.15769 | 0.15769 | 0.0 | 1.40 Output | 0.00039053 | 0.00039053 | 0.00039053 | 0.0 | 0.00 Modify | 0.0014482 | 0.0014482 | 0.0014482 | 0.0 | 0.01 Other | | 0.4751 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9370 ave 9370 max 9370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74134 ave 74134 max 74134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74134 Ave neighs/atom = 639.086 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 : 1058767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058767 -200.64285 -200.64285 -6.8532326 48.166095 -32.178261 -36.547531 -200.64285 0 1058800 -200.64308 -200.64308 -0.78884867 -1.6482065 -1.0150252 0.29668568 -200.64308 0 1058900 -200.64311 -200.64311 0.065427191 -1.6598625 0.42392246 1.4322216 -200.64311 0 1059000 -200.64311 -200.64311 0.013432936 0.011481006 -0.00060527065 0.029423072 -200.64311 0 1059100 -200.64311 -200.64311 0.0015032223 0.0099230783 0.0035584609 -0.0089718723 -200.64311 0 1059200 -200.64311 -200.64311 0.00020183993 -0.00035728399 0.00038411624 0.00057868754 -200.64311 0 1059300 -200.64311 -200.64311 2.1117251e-05 -0.00016177893 8.3962472e-05 0.00014116821 -200.64311 0 1059400 -200.64311 -200.64311 -0.00013333825 -0.00020122662 -9.7536254e-05 -0.00010125189 -200.64311 0 1059496 -200.64311 -200.64311 6.8794625e-09 1.7360387e-08 -8.3527337e-08 8.6805338e-08 -200.64311 0 Loop time of 11.5846 on 1 procs for 729 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.642854078 -200.643107417 -200.643107417 Force two-norm initial, final = 0.278957 1.95564e-08 Force max component initial, final = 0.195058 5.29091e-09 Final line search alpha, max atom move = 0.5 2.64545e-09 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.8 | 10.8 | 10.8 | 0.0 | 93.23 Neigh | 0.15764 | 0.15764 | 0.15764 | 0.0 | 1.36 Comm | 0.17578 | 0.17578 | 0.17578 | 0.0 | 1.52 Output | 0.0085995 | 0.0085995 | 0.0085995 | 0.0 | 0.07 Modify | 0.0015235 | 0.0015235 | 0.0015235 | 0.0 | 0.01 Other | | 0.4408 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73918 ave 73918 max 73918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73918 Ave neighs/atom = 637.224 Neighbor list builds = 37 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1059496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059496 -200.66644 -200.66644 -7.8469381 57.782207 -40.39651 -40.926511 -200.66644 0 1059500 -200.66665 -200.66665 -2.7192344 -29.799864 -8.1532869 29.795448 -200.66665 0 1059600 -200.66677 -200.66677 -1.3335648 -2.274036 0.44106499 -2.1677234 -200.66677 0 1059700 -200.66677 -200.66677 -0.17168161 0.32644966 -0.25765508 -0.58383942 -200.66677 0 1059800 -200.66677 -200.66677 0.17109007 0.1439672 0.12422745 0.24507558 -200.66677 0 1059900 -200.66677 -200.66677 0.0054790111 -0.015351203 0.012589071 0.019199165 -200.66677 0 1060000 -200.66677 -200.66677 0.026038069 0.046671157 -0.010708102 0.042151153 -200.66677 0 1060100 -200.66677 -200.66677 0.012290271 0.036995883 -0.015159707 0.015034638 -200.66677 0 1060200 -200.66677 -200.66677 -0.0005316044 -0.0051697383 0.015365474 -0.011790548 -200.66677 0 1060300 -200.66677 -200.66677 0.00033634177 -0.0072913996 0.0069085435 0.0013918814 -200.66677 0 1060400 -200.66677 -200.66677 -0.00089883866 0.0022123049 -0.0069484359 0.002039615 -200.66677 0 1060500 -200.66677 -200.66677 -2.4478311e-05 -2.0300906e-05 -2.1858937e-05 -3.127509e-05 -200.66677 0 1060565 -200.66677 -200.66677 -5.280391e-10 4.7974971e-09 3.2675188e-09 -9.6491333e-09 -200.66677 0 Loop time of 17.0655 on 1 procs for 1069 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.666443258 -200.666771886 -200.666771886 Force two-norm initial, final = 0.331767 3.15358e-10 Force max component initial, final = 0.233986 8.80089e-11 Final line search alpha, max atom move = 0.5 4.40044e-11 Iterations, force evaluations = 1069 2137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.834 | 15.834 | 15.834 | 0.0 | 92.78 Neigh | 0.31795 | 0.31795 | 0.31795 | 0.0 | 1.86 Comm | 0.27781 | 0.27781 | 0.27781 | 0.0 | 1.63 Output | 0.00065589 | 0.00065589 | 0.00065589 | 0.0 | 0.00 Modify | 0.0022461 | 0.0022461 | 0.0022461 | 0.0 | 0.01 Other | | 0.633 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74158 ave 74158 max 74158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74158 Ave neighs/atom = 639.293 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 : 1060565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060565 -200.68959 -200.68959 -7.4613155 64.641681 -47.386249 -39.639378 -200.68959 0 1060600 -200.68989 -200.68989 0.41347197 -0.55501915 -0.19176812 1.9872032 -200.68989 0 1060700 -200.68992 -200.68992 -0.62953893 -0.25200358 -1.7011228 0.064509619 -200.68992 0 1060800 -200.68993 -200.68993 0.17513123 0.27533008 -0.09807613 0.34813974 -200.68993 0 1060900 -200.68993 -200.68993 -0.086226755 0.069283059 0.11617005 -0.44413337 -200.68993 0 1061000 -200.68993 -200.68993 -0.0236949 -0.036737839 -0.025335302 -0.0090115591 -200.68993 0 1061100 -200.68993 -200.68993 -0.00021425117 0.0031822545 0.0045139379 -0.0083389459 -200.68993 0 1061200 -200.68993 -200.68993 -2.9701132e-05 -0.00015598557 9.5128284e-05 -2.8246109e-05 -200.68993 0 1061300 -200.68993 -200.68993 8.1859502e-06 1.5686985e-05 7.552244e-06 1.3186219e-06 -200.68993 0 1061400 -200.68993 -200.68993 3.1400821e-09 6.0034466e-09 9.3010447e-09 -5.884245e-09 -200.68993 0 1061500 -200.68993 -200.68993 -1.1068818e-10 -2.4797731e-10 -8.0402663e-11 -3.6845732e-12 -200.68993 0 1061526 -200.68993 -200.68993 1.9127548e-10 1.7045969e-11 3.3018302e-10 2.2659745e-10 -200.68993 0 Loop time of 15.2853 on 1 procs for 961 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.689587784 -200.689926841 -200.689926841 Force two-norm initial, final = 0.363509 2.15229e-12 Force max component initial, final = 0.261749 1.3373e-12 Final line search alpha, max atom move = 1 1.3373e-12 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.188 | 14.188 | 14.188 | 0.0 | 92.82 Neigh | 0.24396 | 0.24396 | 0.24396 | 0.0 | 1.60 Comm | 0.24733 | 0.24733 | 0.24733 | 0.0 | 1.62 Output | 0.0005753 | 0.0005753 | 0.0005753 | 0.0 | 0.00 Modify | 0.0020404 | 0.0020404 | 0.0020404 | 0.0 | 0.01 Other | | 0.6037 | | | 3.95 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: 74142 ave 74142 max 74142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74142 Ave neighs/atom = 639.155 Neighbor list builds = 56 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1061526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061526 -200.70881 -200.70881 -6.4668331 66.838334 -53.132098 -33.106735 -200.70881 0 1061600 -200.70907 -200.70907 0.41598244 0.82925695 0.6457505 -0.22706013 -200.70907 0 1061700 -200.70908 -200.70908 0.25551593 0.25833997 0.13113827 0.37706954 -200.70908 0 1061800 -200.70908 -200.70908 0.66031741 0.49952411 0.38322458 1.0982035 -200.70908 0 1061900 -200.70908 -200.70908 0.14515787 0.20403262 0.09706745 0.13437355 -200.70908 0 1061979 -200.70908 -200.70908 0.00048333923 -0.0040310699 0.0080444545 -0.0025633669 -200.70908 0 Loop time of 7.22234 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 = -200.70880722 -200.709080357 -200.709080357 Force two-norm initial, final = 0.371772 4.6243e-05 Force max component initial, final = 0.270628 3.2581e-05 Final line search alpha, max atom move = 1 3.2581e-05 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6525 | 6.6525 | 6.6525 | 0.0 | 92.11 Neigh | 0.12498 | 0.12498 | 0.12498 | 0.0 | 1.73 Comm | 0.15353 | 0.15353 | 0.15353 | 0.0 | 2.13 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.00 Modify | 0.00092745 | 0.00092745 | 0.00092745 | 0.0 | 0.01 Other | | 0.2902 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74322 ave 74322 max 74322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74322 Ave neighs/atom = 640.707 Neighbor list builds = 29 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1061979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061979 -200.72028 -200.72028 -3.7727926 65.314502 -56.890696 -19.742183 -200.72028 0 1062000 -200.72044 -200.72044 -0.17502776 -1.6761105 -0.63521386 1.7862411 -200.72044 0 1062100 -200.72044 -200.72044 -0.1189611 -0.036613983 -0.19290907 -0.12736023 -200.72044 0 1062200 -200.72044 -200.72044 -0.12447774 -0.12642249 -0.087357561 -0.15965316 -200.72044 0 1062300 -200.72045 -200.72045 0.11305142 0.22696267 -0.088835845 0.20102744 -200.72045 0 1062400 -200.72045 -200.72045 0.0049453728 -0.0046004654 0.005571362 0.013865222 -200.72045 0 1062500 -200.72045 -200.72045 -0.021108876 -0.049180757 -0.051203641 0.03705777 -200.72045 0 1062600 -200.72045 -200.72045 -0.0014649365 -0.00027379858 -0.00062768997 -0.0034933209 -200.72045 0 1062700 -200.72045 -200.72045 -0.0021927712 -0.0013139653 -0.0025498092 -0.0027145391 -200.72045 0 1062800 -200.72045 -200.72045 -0.00016961514 -0.00015045146 -0.00018609497 -0.00017229897 -200.72045 0 1062900 -200.72045 -200.72045 -5.9397082e-05 3.4854675e-06 -5.27175e-05 -0.00012895921 -200.72045 0 1063000 -200.72045 -200.72045 -7.3484154e-05 8.4163535e-06 -0.0001364053 -9.2463516e-05 -200.72045 0 1063087 -200.72045 -200.72045 9.8767437e-07 4.3366128e-06 -1.22784e-05 1.0904811e-05 -200.72045 0 Loop time of 17.3817 on 1 procs for 1108 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.720281293 -200.720445429 -200.720445429 Force two-norm initial, final = 0.360061 7.02348e-08 Force max component initial, final = 0.264444 4.97292e-08 Final line search alpha, max atom move = 1 4.97292e-08 Iterations, force evaluations = 1108 2215 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.28 | 16.28 | 16.28 | 0.0 | 93.66 Neigh | 0.11123 | 0.11123 | 0.11123 | 0.0 | 0.64 Comm | 0.28691 | 0.28691 | 0.28691 | 0.0 | 1.65 Output | 0.00060773 | 0.00060773 | 0.00060773 | 0.0 | 0.00 Modify | 0.0023286 | 0.0023286 | 0.0023286 | 0.0 | 0.01 Other | | 0.7009 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74698 ave 74698 max 74698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74698 Ave neighs/atom = 643.948 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 : 1063087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063087 -200.72033 -200.72033 0.22736905 58.859046 -58.499435 0.3224964 -200.72033 0 1063100 -200.72043 -200.72043 -0.205606 -0.32294126 -0.088816232 -0.20506052 -200.72043 0 1063200 -200.72043 -200.72043 0.15118389 -0.034925923 0.098582667 0.38989491 -200.72043 0 1063300 -200.72043 -200.72043 -0.0013801006 0.059883398 -0.03754767 -0.02647603 -200.72043 0 1063400 -200.72043 -200.72043 -0.0039881038 -0.033998216 0.021627003 0.00040690154 -200.72043 0 1063500 -200.72043 -200.72043 -0.0075338829 -0.012556161 0.013405909 -0.023451397 -200.72043 0 1063600 -200.72043 -200.72043 -0.00034510031 0.00063214297 -0.0002555287 -0.0014119152 -200.72043 0 1063700 -200.72043 -200.72043 -0.00020482166 -0.00011191741 -0.00032496324 -0.00017758434 -200.72043 0 1063800 -200.72043 -200.72043 6.1441333e-07 1.7733815e-05 -1.7480089e-05 1.5895139e-06 -200.72043 0 1063811 -200.72043 -200.72043 1.019138e-07 4.9654867e-07 -4.2871643e-07 2.3790917e-07 -200.72043 0 Loop time of 11.3509 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 = linesearch alpha is zero Energy initial, next-to-last, final = -200.720334487 -200.720429426 -200.720429426 Force two-norm initial, final = 0.336024 1.59207e-07 Force max component initial, final = 0.238301 4.4871e-08 Final line search alpha, max atom move = 0.5 2.24355e-08 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.763 | 10.763 | 10.763 | 0.0 | 94.83 Neigh | 0.011543 | 0.011543 | 0.011543 | 0.0 | 0.10 Comm | 0.19171 | 0.19171 | 0.19171 | 0.0 | 1.69 Output | 0.00051737 | 0.00051737 | 0.00051737 | 0.0 | 0.00 Modify | 0.0015056 | 0.0015056 | 0.0015056 | 0.0 | 0.01 Other | | 0.3821 | | | 3.37 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: 74718 ave 74718 max 74718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74718 Ave neighs/atom = 644.121 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 : 1063811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063811 -200.70599 -200.70599 4.6303674 47.133167 -58.113055 24.87099 -200.70599 0 1063900 -200.70617 -200.70617 -0.39677572 -0.71254501 -0.074940243 -0.40284192 -200.70617 0 1064000 -200.70618 -200.70618 -0.17110918 -0.20313781 -0.25806279 -0.052126935 -200.70618 0 1064100 -200.70618 -200.70618 0.15660254 0.3289013 0.22049313 -0.07958682 -200.70618 0 1064200 -200.70618 -200.70618 0.0066982584 0.010691509 0.0097354716 -0.00033220554 -200.70618 0 1064300 -200.70618 -200.70618 0.0029967857 0.019621429 -0.0063537882 -0.0042772835 -200.70618 0 1064397 -200.70618 -200.70618 -0.00424508 -0.015438987 -0.013948085 0.016651832 -200.70618 0 Loop time of 9.2826 on 1 procs for 586 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.705994893 -200.706176117 -200.706176117 Force two-norm initial, final = 0.319951 0.00012279 Force max component initial, final = 0.235281 6.74136e-05 Final line search alpha, max atom move = 1 6.74136e-05 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6631 | 8.6631 | 8.6631 | 0.0 | 93.33 Neigh | 0.10381 | 0.10381 | 0.10381 | 0.0 | 1.12 Comm | 0.15418 | 0.15418 | 0.15418 | 0.0 | 1.66 Output | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.00 Modify | 0.0012465 | 0.0012465 | 0.0012465 | 0.0 | 0.01 Other | | 0.3599 | | | 3.88 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: 74814 ave 74814 max 74814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74814 Ave neighs/atom = 644.948 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 : 1064397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064397 -200.67566 -200.67566 10.107839 32.124532 -55.205677 53.404662 -200.67566 0 1064400 -200.67574 -200.67574 -5.3677055 -19.53193 -1.1763485 4.6051624 -200.67574 0 1064500 -200.67616 -200.67616 -0.12531244 -0.24267522 -1.1938445 1.0605823 -200.67616 0 1064600 -200.67617 -200.67617 0.37104217 0.68924188 0.62912434 -0.20523973 -200.67617 0 1064700 -200.67617 -200.67617 -0.51738611 -0.65856494 -0.28800283 -0.60559056 -200.67617 0 1064800 -200.67617 -200.67617 0.24649796 0.15312817 0.39188611 0.19447959 -200.67617 0 1064900 -200.67617 -200.67617 -0.017394513 -0.037687647 0.12046581 -0.1349617 -200.67617 0 1065000 -200.67617 -200.67617 -0.075100779 -0.060749573 -0.15144249 -0.01311027 -200.67617 0 1065100 -200.67617 -200.67617 -0.017949308 0.30573738 -0.024446508 -0.3351388 -200.67617 0 1065200 -200.67617 -200.67617 -0.0045661541 -0.0050241197 -0.0052694618 -0.0034048807 -200.67617 0 1065300 -200.67617 -200.67617 -8.736525e-05 5.4538894e-05 -0.0001831134 -0.00013352124 -200.67617 0 1065400 -200.67617 -200.67617 2.3192623e-07 -3.3256687e-06 3.5317932e-06 4.8965416e-07 -200.67617 0 1065500 -200.67617 -200.67617 2.1138495e-06 3.4460669e-06 3.3923214e-06 -4.9683979e-07 -200.67617 0 1065532 -200.67617 -200.67617 6.8905555e-09 2.5584788e-09 1.4973091e-08 3.1400965e-09 -200.67617 0 Loop time of 17.9059 on 1 procs for 1135 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.675655775 -200.67617166 -200.67617166 Force two-norm initial, final = 0.339947 1.19953e-10 Force max component initial, final = 0.223518 6.06478e-11 Final line search alpha, max atom move = 1 6.06478e-11 Iterations, force evaluations = 1135 2270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.781 | 16.781 | 16.781 | 0.0 | 93.72 Neigh | 0.17841 | 0.17841 | 0.17841 | 0.0 | 1.00 Comm | 0.25971 | 0.25971 | 0.25971 | 0.0 | 1.45 Output | 0.00066543 | 0.00066543 | 0.00066543 | 0.0 | 0.00 Modify | 0.002336 | 0.002336 | 0.002336 | 0.0 | 0.01 Other | | 0.6837 | | | 3.82 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: 74898 ave 74898 max 74898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74898 Ave neighs/atom = 645.672 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 : 1065532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065532 -200.62948 -200.62948 15.362173 14.497495 -50.788802 82.377827 -200.62948 0 1065600 -200.63054 -200.63054 2.4039177 4.0976556 1.7101808 1.4039165 -200.63054 0 1065700 -200.63057 -200.63057 1.5803546 2.8672675 0.95497072 0.91882554 -200.63057 0 1065800 -200.63058 -200.63058 0.18120143 0.72732802 0.43778466 -0.62150839 -200.63058 0 1065900 -200.63058 -200.63058 -0.50783541 0.059632215 -0.941238 -0.64190044 -200.63058 0 1066000 -200.63058 -200.63058 -0.052941225 -0.11025449 0.015323951 -0.063893133 -200.63058 0 1066100 -200.63058 -200.63058 -0.0022951295 -0.0038823976 -0.00090356612 -0.0020994249 -200.63058 0 1066200 -200.63058 -200.63058 -8.2420052e-05 -8.8629239e-05 -0.00014454477 -1.4086151e-05 -200.63058 0 1066300 -200.63058 -200.63058 1.5008516e-06 -3.3858473e-05 1.5990417e-05 2.2370611e-05 -200.63058 0 1066400 -200.63058 -200.63058 -1.8773115e-08 -1.5873909e-07 1.1464493e-07 -1.2225189e-08 -200.63058 0 1066454 -200.63058 -200.63058 1.9425726e-08 -1.9663626e-08 2.1108975e-07 -1.3314894e-07 -200.63058 0 Loop time of 14.7926 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 = -200.629475494 -200.630579219 -200.630579219 Force two-norm initial, final = 0.401872 1.01532e-09 Force max component initial, final = 0.333562 8.55071e-10 Final line search alpha, max atom move = 1 8.55071e-10 Iterations, force evaluations = 922 1843 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.477 | 13.477 | 13.477 | 0.0 | 91.10 Neigh | 0.36777 | 0.36777 | 0.36777 | 0.0 | 2.49 Comm | 0.25539 | 0.25539 | 0.25539 | 0.0 | 1.73 Output | 0.00050712 | 0.00050712 | 0.00050712 | 0.0 | 0.00 Modify | 0.0019686 | 0.0019686 | 0.0019686 | 0.0 | 0.01 Other | | 0.6903 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74926 ave 74926 max 74926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74926 Ave neighs/atom = 645.914 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 : 1066454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066454 -200.56941 -200.56941 20.116843 -3.7354091 -44.987379 109.07332 -200.56941 0 1066500 -200.57115 -200.57115 -8.6030396 -15.234828 -13.259031 2.6847404 -200.57115 0 1066600 -200.57124 -200.57124 0.18043836 0.17305263 0.27753111 0.090731348 -200.57124 0 1066700 -200.57125 -200.57125 0.09786253 0.17823381 0.20025652 -0.084902735 -200.57125 0 1066800 -200.57125 -200.57125 -0.04581059 0.059992966 -0.16881928 -0.028605451 -200.57125 0 1066900 -200.57125 -200.57125 -0.0022019899 -0.0041551273 0.0016519935 -0.0041028357 -200.57125 0 1067000 -200.57125 -200.57125 0.001041837 0.0022062115 0.0029910885 -0.0020717892 -200.57125 0 1067100 -200.57125 -200.57125 3.6373208e-05 0.00030081093 -0.00028002116 8.8329854e-05 -200.57125 0 1067140 -200.57125 -200.57125 3.2208605e-06 -2.6980795e-06 -1.059427e-05 2.2954931e-05 -200.57125 0 Loop time of 11.0908 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 = -200.569409482 -200.571247512 -200.571247512 Force two-norm initial, final = 0.486095 1.61704e-07 Force max component initial, final = 0.441714 9.29379e-08 Final line search alpha, max atom move = 1 9.29379e-08 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.201 | 10.201 | 10.201 | 0.0 | 91.98 Neigh | 0.29254 | 0.29254 | 0.29254 | 0.0 | 2.64 Comm | 0.22222 | 0.22222 | 0.22222 | 0.0 | 2.00 Output | 0.0004003 | 0.0004003 | 0.0004003 | 0.0 | 0.00 Modify | 0.0014637 | 0.0014637 | 0.0014637 | 0.0 | 0.01 Other | | 0.3728 | | | 3.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74906 ave 74906 max 74906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74906 Ave neighs/atom = 645.741 Neighbor list builds = 78 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1067140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067140 -200.49878 -200.49878 23.845694 -20.602716 -38.718174 130.85797 -200.49878 0 1067200 -200.5012 -200.5012 2.6998474 2.1805436 2.3416227 3.5773761 -200.5012 0 1067300 -200.50131 -200.50131 3.4364966 4.4197918 2.0284693 3.8612287 -200.50131 0 1067400 -200.50132 -200.50132 0.2924537 0.0079124886 0.76741625 0.10203237 -200.50132 0 1067500 -200.50132 -200.50132 0.0099461809 -0.22016628 0.16907535 0.080929465 -200.50132 0 1067600 -200.50132 -200.50132 -0.058591189 0.0042588644 -0.10230636 -0.077726072 -200.50132 0 1067700 -200.50132 -200.50132 -1.5748417e-05 -0.00050322581 -0.00066973 0.0011257106 -200.50132 0 1067800 -200.50132 -200.50132 0.0077963641 0.0032999005 0.012540643 0.0075485492 -200.50132 0 1067900 -200.50132 -200.50132 -0.0001915314 0.00079272484 -0.0010205845 -0.00034673451 -200.50132 0 1067922 -200.50132 -200.50132 1.6513492e-05 1.763461e-05 1.590927e-05 1.5996597e-05 -200.50132 0 Loop time of 13.1862 on 1 procs for 782 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.498778126 -200.501322489 -200.501322489 Force two-norm initial, final = 0.568743 2.23052e-07 Force max component initial, final = 0.530029 7.14538e-08 Final line search alpha, max atom move = 0.5 3.57269e-08 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.387 | 11.387 | 11.387 | 0.0 | 86.36 Neigh | 1.0751 | 1.0751 | 1.0751 | 0.0 | 8.15 Comm | 0.23793 | 0.23793 | 0.23793 | 0.0 | 1.80 Output | 0.00047207 | 0.00047207 | 0.00047207 | 0.0 | 0.00 Modify | 0.0097587 | 0.0097587 | 0.0097587 | 0.0 | 0.07 Other | | 0.4758 | | | 3.61 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: 74874 ave 74874 max 74874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74874 Ave neighs/atom = 645.466 Neighbor list builds = 224 Dangerous builds = 170 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1067922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067922 -200.42161 -200.42161 26.275229 -34.777682 -32.424118 146.02749 -200.42161 0 1068000 -200.42457 -200.42457 -1.435157 0.042112317 0.14708492 -4.4946683 -200.42457 0 1068100 -200.42466 -200.42466 0.44807934 1.1989805 -0.12763618 0.27289374 -200.42466 0 1068200 -200.42466 -200.42466 -0.014350527 -0.11714182 0.0071514332 0.066938801 -200.42466 0 1068300 -200.42466 -200.42466 -0.050823698 0.012366516 -0.04492473 -0.11991288 -200.42466 0 1068400 -200.42466 -200.42466 -0.00025406845 -0.00029670226 -0.00019233082 -0.00027317226 -200.42466 0 1068500 -200.42466 -200.42466 -3.2847325e-05 -0.00011180025 2.1080023e-05 -7.8217531e-06 -200.42466 0 1068600 -200.42466 -200.42466 -4.4859165e-08 3.9515834e-07 -5.9943875e-07 6.9702921e-08 -200.42466 0 1068700 -200.42466 -200.42466 -1.084408e-09 -1.0422411e-08 4.6765409e-08 -3.9596222e-08 -200.42466 0 1068800 -200.42466 -200.42466 -7.5769194e-09 -4.7944162e-09 -7.7899965e-09 -1.0146346e-08 -200.42466 0 1068900 -200.42466 -200.42466 2.6119016e-10 3.0090843e-10 2.285201e-10 2.5414195e-10 -200.42466 0 1068905 -200.42466 -200.42466 -3.0614476e-11 3.7007396e-10 -1.1167927e-11 -4.5074946e-10 -200.42466 0 Loop time of 15.9363 on 1 procs for 983 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.421606749 -200.424662529 -200.424662529 Force two-norm initial, final = 0.632874 2.51634e-12 Force max component initial, final = 0.5916 1.82561e-12 Final line search alpha, max atom move = 1 1.82561e-12 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.599 | 14.599 | 14.599 | 0.0 | 91.61 Neigh | 0.51946 | 0.51946 | 0.51946 | 0.0 | 3.26 Comm | 0.26336 | 0.26336 | 0.26336 | 0.0 | 1.65 Output | 0.00055599 | 0.00055599 | 0.00055599 | 0.0 | 0.00 Modify | 0.002043 | 0.002043 | 0.002043 | 0.0 | 0.01 Other | | 0.5524 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9353 ave 9353 max 9353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74870 ave 74870 max 74870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74870 Ave neighs/atom = 645.431 Neighbor list builds = 127 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 : 1068905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068905 -200.34197 -200.34197 27.580868 -44.986498 -26.545524 154.27463 -200.34197 0 1069000 -200.34524 -200.34524 -1.8053314 0.69520265 -4.5353415 -1.5758554 -200.34524 0 1069100 -200.34525 -200.34525 -0.30318212 0.082275097 -0.25971437 -0.73210708 -200.34525 0 1069200 -200.34525 -200.34525 -0.077496345 -0.18718136 0.020444885 -0.065752561 -200.34525 0 1069300 -200.34525 -200.34525 -0.031925263 0.061806851 0.034008539 -0.19159118 -200.34525 0 1069400 -200.34525 -200.34525 9.6423532e-06 -0.00059348751 0.0011701697 -0.00054775516 -200.34525 0 1069500 -200.34525 -200.34525 -0.0002121981 0.00034935539 -0.00025379373 -0.00073215596 -200.34525 0 1069600 -200.34525 -200.34525 -6.7463143e-07 -4.2595441e-06 3.0830009e-06 -8.47351e-07 -200.34525 0 1069700 -200.34525 -200.34525 5.3846032e-09 -4.6232106e-08 -5.46957e-08 1.1708162e-07 -200.34525 0 1069782 -200.34525 -200.34525 3.7387945e-10 3.6058763e-10 -4.2158646e-10 1.1826372e-09 -200.34525 0 Loop time of 14.086 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 = -200.341966022 -200.345252634 -200.345252634 Force two-norm initial, final = 0.671016 6.55818e-12 Force max component initial, final = 0.625167 4.79112e-12 Final line search alpha, max atom move = 1 4.79112e-12 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.949 | 12.949 | 12.949 | 0.0 | 91.93 Neigh | 0.38887 | 0.38887 | 0.38887 | 0.0 | 2.76 Comm | 0.22259 | 0.22259 | 0.22259 | 0.0 | 1.58 Output | 0.00048089 | 0.00048089 | 0.00048089 | 0.0 | 0.00 Modify | 0.0017817 | 0.0017817 | 0.0017817 | 0.0 | 0.01 Other | | 0.5232 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74970 ave 74970 max 74970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74970 Ave neighs/atom = 646.293 Neighbor list builds = 90 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1069782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069782 -200.26359 -200.26359 27.549669 -51.021524 -21.135226 154.80576 -200.26359 0 1069800 -200.26632 -200.26632 7.4341198 22.088904 10.036617 -9.8231621 -200.26632 0 1069900 -200.2667 -200.2667 3.6861317 0.6781694 0.67759428 9.7026316 -200.2667 0 1070000 -200.26678 -200.26678 -0.80276542 -1.5773833 -0.92400375 0.09309082 -200.26678 0 1070100 -200.26679 -200.26679 0.87649663 0.75723198 1.6391305 0.23312735 -200.26679 0 1070200 -200.26679 -200.26679 0.25314043 0.28041655 0.25383503 0.22516971 -200.26679 0 1070300 -200.26679 -200.26679 -0.035742479 -0.053343551 0.038654065 -0.09253795 -200.26679 0 1070400 -200.26679 -200.26679 0.0078525304 0.0087439855 -0.011690732 0.026504338 -200.26679 0 1070500 -200.26679 -200.26679 0.0094405835 0.047112479 -0.0091938026 -0.0095969262 -200.26679 0 1070600 -200.26679 -200.26679 0.0060434909 0.032761385 0.010457169 -0.025088081 -200.26679 0 1070700 -200.26679 -200.26679 -0.018159846 0.061486606 -2.4142281e-05 -0.115942 -200.26679 0 1070800 -200.26679 -200.26679 -0.01257021 -0.020254792 -0.026004627 0.0085487896 -200.26679 0 1070900 -200.26679 -200.26679 0.0058926941 0.0032146377 0.0058864592 0.0085769855 -200.26679 0 1071000 -200.26679 -200.26679 0.0013199823 -0.00026337825 0.0019487056 0.0022746194 -200.26679 0 1071100 -200.26679 -200.26679 0.0002227301 -0.00053907506 0.00066517467 0.00054209069 -200.26679 0 1071200 -200.26679 -200.26679 -0.00010539936 -7.9600974e-05 -0.0001297671 -0.00010682999 -200.26679 0 1071300 -200.26679 -200.26679 1.6298044e-09 -1.4348966e-08 1.3908879e-08 5.3294999e-09 -200.26679 0 1071400 -200.26679 -200.26679 3.4959956e-10 3.1853669e-10 5.7053156e-10 1.5973044e-10 -200.26679 0 1071467 -200.26679 -200.26679 -4.0727645e-10 -7.3518788e-10 -4.2285473e-10 -6.378673e-11 -200.26679 0 Loop time of 27.7408 on 1 procs for 1685 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.263590155 -200.266793249 -200.266793249 Force two-norm initial, final = 0.676972 3.54073e-12 Force max component initial, final = 0.62749 2.98165e-12 Final line search alpha, max atom move = 1 2.98165e-12 Iterations, force evaluations = 1685 3370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.783 | 24.783 | 24.783 | 0.0 | 89.34 Neigh | 1.3774 | 1.3774 | 1.3774 | 0.0 | 4.97 Comm | 0.53605 | 0.53605 | 0.53605 | 0.0 | 1.93 Output | 0.00099492 | 0.00099492 | 0.00099492 | 0.0 | 0.00 Modify | 0.0035691 | 0.0035691 | 0.0035691 | 0.0 | 0.01 Other | | 1.04 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74926 ave 74926 max 74926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74926 Ave neighs/atom = 645.914 Neighbor list builds = 308 Dangerous builds = 211 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1071467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071467 -200.26043 -200.26043 1.8447634 -0.40015508 -5.9183513 11.852797 -200.26043 0 1071500 -200.26045 -200.26045 -0.021191009 -0.061056867 -0.010925714 0.0084095546 -200.26045 0 1071600 -200.26045 -200.26045 -0.0029989502 0.003107534 -0.0068353098 -0.0052690749 -200.26045 0 1071700 -200.26045 -200.26045 0.00051426147 0.00068355112 0.0020327161 -0.0011734828 -200.26045 0 1071800 -200.26045 -200.26045 0.0012088565 0.0010069769 0.0018259308 0.00079366189 -200.26045 0 1071900 -200.26045 -200.26045 1.4313871e-08 -8.5260983e-07 1.1925318e-06 -2.969804e-07 -200.26045 0 1072000 -200.26045 -200.26045 3.6790594e-09 2.488951e-09 2.6213888e-09 5.9268384e-09 -200.26045 0 1072100 -200.26045 -200.26045 -1.1546873e-09 -6.9583792e-10 -7.701434e-10 -1.9980807e-09 -200.26045 0 1072105 -200.26045 -200.26045 -6.252996e-10 4.9602822e-10 -1.8687532e-09 -5.0317386e-10 -200.26045 0 Loop time of 9.97702 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 = -200.260434104 -200.260454189 -200.260454189 Force two-norm initial, final = 0.0545558 1.26796e-11 Force max component initial, final = 0.0480575 7.57725e-12 Final line search alpha, max atom move = 1 7.57725e-12 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.415 | 9.415 | 9.415 | 0.0 | 94.37 Neigh | 0.052396 | 0.052396 | 0.052396 | 0.0 | 0.53 Comm | 0.17491 | 0.17491 | 0.17491 | 0.0 | 1.75 Output | 0.0004158 | 0.0004158 | 0.0004158 | 0.0 | 0.00 Modify | 0.0094826 | 0.0094826 | 0.0094826 | 0.0 | 0.10 Other | | 0.3248 | | | 3.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74874 ave 74874 max 74874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74874 Ave neighs/atom = 645.466 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 : 1072105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072105 -200.18254 -200.18254 26.796111 -53.092749 -17.288305 150.76939 -200.18254 0 1072200 -200.18543 -200.18543 -0.50205539 -2.2810786 -0.62064949 1.395562 -200.18543 0 1072300 -200.18547 -200.18547 0.46642194 1.1533598 -0.56079523 0.80670128 -200.18547 0 1072400 -200.18547 -200.18547 0.15811729 0.0043946399 0.29763503 0.17232221 -200.18547 0 1072500 -200.18547 -200.18547 0.14627286 -0.21129918 0.53586137 0.11425639 -200.18547 0 1072600 -200.18547 -200.18547 0.016801089 0.0086302065 0.037041387 0.0047316746 -200.18547 0 1072700 -200.18547 -200.18547 -0.0064430295 -0.003236017 -0.0085001047 -0.0075929668 -200.18547 0 1072746 -200.18547 -200.18547 -0.00024660068 -0.0025590433 0.00042332471 0.0013959165 -200.18547 0 Loop time of 10.6261 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 = -200.182538563 -200.185469691 -200.185469691 Force two-norm initial, final = 0.662011 1.23143e-05 Force max component initial, final = 0.611312 1.03815e-05 Final line search alpha, max atom move = 1 1.03815e-05 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4692 | 9.4692 | 9.4692 | 0.0 | 89.11 Neigh | 0.60609 | 0.60609 | 0.60609 | 0.0 | 5.70 Comm | 0.15411 | 0.15411 | 0.15411 | 0.0 | 1.45 Output | 0.00035286 | 0.00035286 | 0.00035286 | 0.0 | 0.00 Modify | 0.001333 | 0.001333 | 0.001333 | 0.0 | 0.01 Other | | 0.395 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74878 ave 74878 max 74878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74878 Ave neighs/atom = 645.5 Neighbor list builds = 134 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1072746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072746 -200.11489 -200.11489 24.453229 -51.730483 -13.06108 138.15125 -200.11489 0 1072800 -200.11711 -200.11711 1.3456866 -3.5950225 1.7006068 5.9314755 -200.11711 0 1072900 -200.11724 -200.11724 2.3619306 -1.2643163 3.707296 4.642812 -200.11724 0 1073000 -200.11729 -200.11729 -1.0180478 -2.0824421 -0.87736438 -0.094336815 -200.11729 0 1073100 -200.1173 -200.1173 0.57620456 0.49530787 0.49558487 0.73772093 -200.1173 0 1073200 -200.11731 -200.11731 -0.16668146 -0.1841157 -0.08748029 -0.22844839 -200.11731 0 1073300 -200.11731 -200.11731 -0.017723521 0.012306247 0.048256026 -0.11373284 -200.11731 0 1073400 -200.11731 -200.11731 -0.04852945 -0.047028038 -0.058568531 -0.039991782 -200.11731 0 1073500 -200.11731 -200.11731 0.0032612596 0.0015369177 0.00085526797 0.0073915931 -200.11731 0 1073600 -200.11731 -200.11731 -0.00075253111 -0.0013541066 -0.00069906275 -0.00020442393 -200.11731 0 1073700 -200.11731 -200.11731 0.00055518388 0.00040642946 0.0019441757 -0.00068505357 -200.11731 0 1073800 -200.11731 -200.11731 0.0020568431 0.0010158542 0.0018636517 0.0032910234 -200.11731 0 1073900 -200.11731 -200.11731 2.5497904e-07 3.2685286e-07 1.422005e-07 2.9588376e-07 -200.11731 0 1074000 -200.11731 -200.11731 -1.8555648e-09 -1.1428775e-08 -7.7263955e-09 1.3588476e-08 -200.11731 0 1074100 -200.11731 -200.11731 5.5172235e-09 -6.747957e-09 1.4262871e-08 9.0367568e-09 -200.11731 0 1074138 -200.11731 -200.11731 1.8084508e-10 -3.8589855e-11 -4.2629987e-10 1.007425e-09 -200.11731 0 Loop time of 22.851 on 1 procs for 1392 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.114891853 -200.117308052 -200.117308052 Force two-norm initial, final = 0.609757 8.20583e-12 Force max component initial, final = 0.560307 4.08514e-12 Final line search alpha, max atom move = 1 4.08514e-12 Iterations, force evaluations = 1392 2784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.371 | 20.371 | 20.371 | 0.0 | 89.15 Neigh | 1.1483 | 1.1483 | 1.1483 | 0.0 | 5.03 Comm | 0.41543 | 0.41543 | 0.41543 | 0.0 | 1.82 Output | 0.00085616 | 0.00085616 | 0.00085616 | 0.0 | 0.00 Modify | 0.0029044 | 0.0029044 | 0.0029044 | 0.0 | 0.01 Other | | 0.9123 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74774 ave 74774 max 74774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74774 Ave neighs/atom = 644.603 Neighbor list builds = 248 Dangerous builds = 165 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1074138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074138 -200.05605 -200.05605 21.054752 -47.755452 -10.116322 121.03603 -200.05605 0 1074200 -200.05782 -200.05782 0.52944099 -1.1283886 0.062280019 2.6544316 -200.05782 0 1074300 -200.05787 -200.05787 0.34719943 0.66936164 -0.14784391 0.52008057 -200.05787 0 1074400 -200.05787 -200.05787 -0.69797233 -0.38989271 -1.300945 -0.40307931 -200.05787 0 1074500 -200.05788 -200.05788 -0.056617704 0.035901318 -0.12146567 -0.084288758 -200.05788 0 1074600 -200.05788 -200.05788 -0.061847127 -0.071833837 -0.067335611 -0.046371932 -200.05788 0 1074700 -200.05788 -200.05788 0.027750356 0.086922848 -0.0017593511 -0.0019124277 -200.05788 0 1074800 -200.05788 -200.05788 -0.0057141476 -0.0021246376 0.034246884 -0.049264689 -200.05788 0 1074900 -200.05788 -200.05788 -0.0010472616 -0.0014263249 -0.0027163092 0.0010008493 -200.05788 0 1075000 -200.05788 -200.05788 0.0011130772 0.001198406 -0.00025188393 0.0023927094 -200.05788 0 1075100 -200.05788 -200.05788 -1.4456161e-06 3.2973026e-05 1.9905797e-05 -5.7215671e-05 -200.05788 0 1075200 -200.05788 -200.05788 1.0266083e-05 1.0209765e-05 1.0291754e-05 1.0296731e-05 -200.05788 0 1075211 -200.05788 -200.05788 -1.3000664e-08 -5.3989183e-08 2.3944501e-07 -2.2445781e-07 -200.05788 0 Loop time of 17.156 on 1 procs for 1073 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.056047465 -200.057879106 -200.057879106 Force two-norm initial, final = 0.537312 3.20638e-09 Force max component initial, final = 0.491021 9.71544e-10 Final line search alpha, max atom move = 0.5 4.85772e-10 Iterations, force evaluations = 1073 2146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.724 | 15.724 | 15.724 | 0.0 | 91.65 Neigh | 0.41341 | 0.41341 | 0.41341 | 0.0 | 2.41 Comm | 0.32275 | 0.32275 | 0.32275 | 0.0 | 1.88 Output | 0.00068283 | 0.00068283 | 0.00068283 | 0.0 | 0.00 Modify | 0.0022655 | 0.0022655 | 0.0022655 | 0.0 | 0.01 Other | | 0.6932 | | | 4.04 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: 74706 ave 74706 max 74706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74706 Ave neighs/atom = 644.017 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 : 1075211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075211 -200.00736 -200.00736 17.333137 -40.941494 -7.5674041 100.50831 -200.00736 0 1075300 -200.0086 -200.0086 -0.4325393 -2.60156 0.18599669 1.1179455 -200.0086 0 1075400 -200.00861 -200.00861 0.20424637 -0.11667863 -0.28936702 1.0187848 -200.00861 0 1075500 -200.00862 -200.00862 -0.22430647 0.052472267 -0.47575848 -0.2496332 -200.00862 0 1075600 -200.00862 -200.00862 0.021834727 -0.0053736634 0.070500372 0.00037747352 -200.00862 0 1075700 -200.00862 -200.00862 -0.0036183155 0.020342506 -0.042547235 0.011349782 -200.00862 0 1075728 -200.00862 -200.00862 -0.0042792941 -0.0059260344 -0.001580124 -0.0053317238 -200.00862 0 Loop time of 8.44414 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 = -200.007359678 -200.008615407 -200.008615407 Force two-norm initial, final = 0.44791 4.3004e-05 Force max component initial, final = 0.407837 2.40551e-05 Final line search alpha, max atom move = 1 2.40551e-05 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5189 | 7.5189 | 7.5189 | 0.0 | 89.04 Neigh | 0.36577 | 0.36577 | 0.36577 | 0.0 | 4.33 Comm | 0.13882 | 0.13882 | 0.13882 | 0.0 | 1.64 Output | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 0.00 Modify | 0.0010881 | 0.0010881 | 0.0010881 | 0.0 | 0.01 Other | | 0.4193 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74626 ave 74626 max 74626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74626 Ave neighs/atom = 643.328 Neighbor list builds = 80 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1075728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075728 -199.9698 -199.9698 13.527928 -32.287069 -5.2610043 78.131859 -199.9698 0 1075800 -199.97054 -199.97054 -0.31249895 -0.30232059 -0.81152125 0.17634499 -199.97054 0 1075900 -199.97055 -199.97055 -0.14810756 0.19989198 -0.25467322 -0.38954144 -199.97055 0 1076000 -199.97055 -199.97055 -0.012854734 -0.10126743 0.073726201 -0.011022977 -199.97055 0 1076100 -199.97055 -199.97055 -0.039103024 -0.028678748 -0.0098257574 -0.078804566 -199.97055 0 1076200 -199.97055 -199.97055 -0.037363864 -0.033205659 -0.059575948 -0.019309985 -199.97055 0 1076300 -199.97055 -199.97055 0.0039698122 0.020190079 0.0098732954 -0.018153938 -199.97055 0 1076400 -199.97055 -199.97055 -0.0054612831 -0.0017581725 -6.6597331e-05 -0.01455908 -199.97055 0 1076500 -199.97055 -199.97055 -0.01212083 -0.010028955 -0.0082189825 -0.018114553 -199.97055 0 1076600 -199.97055 -199.97055 -0.0030589025 -0.0012392727 -0.015977526 0.0080400917 -199.97055 0 1076700 -199.97055 -199.97055 0.0023624515 0.0040303424 0.0014106026 0.0016464095 -199.97055 0 1076785 -199.97055 -199.97055 1.4231641e-06 1.0848271e-05 -5.3965804e-06 -1.1821977e-06 -199.97055 0 Loop time of 16.784 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -199.969799619 -199.970550917 -199.970550917 Force two-norm initial, final = 0.348725 1.54988e-06 Force max component initial, final = 0.317101 3.72414e-07 Final line search alpha, max atom move = 0.5 1.86207e-07 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.623 | 15.623 | 15.623 | 0.0 | 93.08 Neigh | 0.23851 | 0.23851 | 0.23851 | 0.0 | 1.42 Comm | 0.24991 | 0.24991 | 0.24991 | 0.0 | 1.49 Output | 0.0005641 | 0.0005641 | 0.0005641 | 0.0 | 0.00 Modify | 0.0022206 | 0.0022206 | 0.0022206 | 0.0 | 0.01 Other | | 0.6703 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74594 ave 74594 max 74594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74594 Ave neighs/atom = 643.052 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 : 1076785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076785 -199.94401 -199.94401 9.6866532 -22.162499 -3.1509954 54.373454 -199.94401 0 1076800 -199.94431 -199.94431 -3.3709137 -17.421506 -1.035424 8.3441893 -199.94431 0 1076900 -199.94437 -199.94437 -0.29785154 0.6834785 -1.2054011 -0.37163199 -199.94437 0 1077000 -199.94437 -199.94437 0.074631137 -0.081249466 -0.17955615 0.48469903 -199.94437 0 1077100 -199.94437 -199.94437 0.013354759 -0.12766319 -0.012956936 0.1806844 -199.94437 0 1077200 -199.94437 -199.94437 -0.18166814 -0.10690533 -0.23928501 -0.19881408 -199.94437 0 1077300 -199.94437 -199.94437 0.029895806 -0.010132555 0.0066349996 0.093184973 -199.94437 0 1077400 -199.94437 -199.94437 -0.0235256 -0.036490463 -0.080590107 0.04650377 -199.94437 0 1077500 -199.94437 -199.94437 -0.010172981 -0.010690591 -0.023001089 0.0031727362 -199.94437 0 1077600 -199.94437 -199.94437 -0.016079822 -0.020098861 -0.012964514 -0.015176091 -199.94437 0 1077700 -199.94437 -199.94437 -0.0054105617 -0.0037955404 -0.0027457583 -0.0096903865 -199.94437 0 1077800 -199.94437 -199.94437 0.00027917487 0.00036876868 0.0023505244 -0.0018817685 -199.94437 0 1077900 -199.94437 -199.94437 -0.00019394413 0.00039850268 0.00033000614 -0.0013103412 -199.94437 0 1077960 -199.94437 -199.94437 6.6970113e-08 1.831021e-07 1.894871e-07 -1.7167887e-07 -199.94437 0 Loop time of 18.7837 on 1 procs for 1175 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -199.944011843 -199.944372015 -199.944372015 Force two-norm initial, final = 0.242068 4.01537e-09 Force max component initial, final = 0.220709 1.08332e-09 Final line search alpha, max atom move = 0.5 5.4166e-10 Iterations, force evaluations = 1175 2350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.233 | 17.233 | 17.233 | 0.0 | 91.75 Neigh | 0.40719 | 0.40719 | 0.40719 | 0.0 | 2.17 Comm | 0.35739 | 0.35739 | 0.35739 | 0.0 | 1.90 Output | 0.00068235 | 0.00068235 | 0.00068235 | 0.0 | 0.00 Modify | 0.014681 | 0.014681 | 0.014681 | 0.0 | 0.08 Other | | 0.7703 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74570 ave 74570 max 74570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74570 Ave neighs/atom = 642.845 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 : 1077960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077960 -199.93041 -199.93041 4.7009804 -12.24139 -1.6841266 28.028458 -199.93041 0 1078000 -199.93051 -199.93051 -0.72075328 -0.13111632 -1.184692 -0.84645149 -199.93051 0 1078100 -199.93051 -199.93051 -0.19316147 -0.18615455 0.11949633 -0.51282618 -199.93051 0 1078200 -199.93051 -199.93051 -0.08898506 -0.30044366 -0.13196658 0.16545506 -199.93051 0 1078300 -199.93052 -199.93052 0.23987165 0.2038242 0.1636201 0.35217066 -199.93052 0 1078400 -199.93052 -199.93052 0.018141355 0.032641288 -0.024480154 0.046262931 -199.93052 0 1078500 -199.93052 -199.93052 0.029102957 0.036476953 0.019952158 0.030879761 -199.93052 0 1078600 -199.93052 -199.93052 0.0035894228 0.0023670027 -0.002496209 0.010897475 -199.93052 0 1078700 -199.93052 -199.93052 -9.4943201e-05 -4.9701995e-05 -8.3248783e-05 -0.00015187882 -199.93052 0 1078800 -199.93052 -199.93052 0.00011883561 0.0002834879 6.1755088e-05 1.1263836e-05 -199.93052 0 1078900 -199.93052 -199.93052 -9.1841748e-07 -7.1172925e-07 -4.9499618e-06 2.9064386e-06 -199.93052 0 1079000 -199.93052 -199.93052 -1.2055995e-07 -3.9677857e-08 -8.0586784e-08 -2.4141522e-07 -199.93052 0 1079100 -199.93052 -199.93052 2.5062841e-09 5.4003674e-09 1.0791297e-08 -8.6728117e-09 -199.93052 0 1079200 -199.93052 -199.93052 3.3131746e-09 3.4337843e-09 6.3060804e-09 1.9965908e-10 -199.93052 0 1079221 -199.93052 -199.93052 9.1152797e-10 1.0389942e-09 7.7540211e-10 9.2018764e-10 -199.93052 0 Loop time of 19.7618 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 = -199.93041202 -199.930515386 -199.930515386 Force two-norm initial, final = 0.126228 9.53651e-12 Force max component initial, final = 0.113784 4.21832e-12 Final line search alpha, max atom move = 1 4.21832e-12 Iterations, force evaluations = 1261 2521 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.517 | 18.517 | 18.517 | 0.0 | 93.70 Neigh | 0.080135 | 0.080135 | 0.080135 | 0.0 | 0.41 Comm | 0.26584 | 0.26584 | 0.26584 | 0.0 | 1.35 Output | 0.00076294 | 0.00076294 | 0.00076294 | 0.0 | 0.00 Modify | 0.02309 | 0.02309 | 0.02309 | 0.0 | 0.12 Other | | 0.8747 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74598 ave 74598 max 74598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74598 Ave neighs/atom = 643.086 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1079221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079221 -199.92919 -199.92919 0.5266708 -1.1413965 -0.048361969 2.7697708 -199.92919 0 1079300 -199.9292 -199.9292 -0.36970832 -0.12900904 -0.78277796 -0.19733797 -199.9292 0 1079400 -199.9292 -199.9292 0.1812751 0.036178106 0.27983335 0.22781384 -199.9292 0 1079500 -199.9292 -199.9292 0.051599151 -0.062984574 0.22668276 -0.0089007348 -199.9292 0 1079600 -199.9292 -199.9292 -2.1383742e-05 0.0013647477 -0.038399719 0.03697082 -199.9292 0 1079700 -199.9292 -199.9292 -0.089904679 -0.090697932 -0.14541609 -0.033600018 -199.9292 0 1079800 -199.9292 -199.9292 -0.01955196 -0.017724509 -0.0096855939 -0.031245776 -199.9292 0 1079900 -199.9292 -199.9292 0.00069256769 0.0057234404 0.0044456184 -0.0080913558 -199.9292 0 1080000 -199.9292 -199.9292 0.00053415981 0.0009969623 -0.00041927026 0.0010247874 -199.9292 0 1080100 -199.9292 -199.9292 -0.0034544224 -0.0023458412 -0.0028560004 -0.0051614256 -199.9292 0 1080152 -199.9292 -199.9292 -0.001306678 -0.0016180091 -0.001740864 -0.00056116091 -199.9292 0 Loop time of 14.5422 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 = -199.929192517 -199.92919999 -199.92919999 Force two-norm initial, final = 0.0134526 1.06531e-05 Force max component initial, final = 0.0112447 7.0676e-06 Final line search alpha, max atom move = 1 7.0676e-06 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.714 | 13.714 | 13.714 | 0.0 | 94.31 Neigh | 0.036374 | 0.036374 | 0.036374 | 0.0 | 0.25 Comm | 0.19764 | 0.19764 | 0.19764 | 0.0 | 1.36 Output | 0.00051808 | 0.00051808 | 0.00051808 | 0.0 | 0.00 Modify | 0.0019436 | 0.0019436 | 0.0019436 | 0.0 | 0.01 Other | | 0.5916 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74578 ave 74578 max 74578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74578 Ave neighs/atom = 642.914 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 : 1080152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080152 -199.94037 -199.94037 -3.7542115 9.761489 1.4817795 -22.505903 -199.94037 0 1080200 -199.94044 -199.94044 -0.16250388 0.099896394 -0.61660517 0.029197121 -199.94044 0 1080300 -199.94044 -199.94044 0.085440498 0.37780248 -0.6503223 0.52884132 -199.94044 0 1080400 -199.94044 -199.94044 -0.061869877 -0.014591864 -0.042668282 -0.12834948 -199.94044 0 1080500 -199.94044 -199.94044 -0.093489774 -0.11852563 -0.092992141 -0.068951555 -199.94044 0 1080600 -199.94044 -199.94044 -0.026958126 -0.021088949 -0.05786057 -0.0019248574 -199.94044 0 1080700 -199.94044 -199.94044 -0.0044193484 0.014109017 -0.0072350301 -0.020132032 -199.94044 0 1080800 -199.94044 -199.94044 -0.0097852268 -0.0061573159 -0.026490123 0.003291758 -199.94044 0 1080900 -199.94044 -199.94044 -0.00040481345 0.00041109191 0.0011390268 -0.002764559 -199.94044 0 1081000 -199.94044 -199.94044 -5.4780151e-05 -5.8670295e-05 -6.5152959e-05 -4.0517198e-05 -199.94044 0 1081100 -199.94044 -199.94044 1.0291376e-06 -1.7866117e-06 2.0666271e-06 2.8073974e-06 -199.94044 0 1081200 -199.94044 -199.94044 -1.4060187e-09 -3.1735522e-09 -2.6867431e-09 1.6422393e-09 -199.94044 0 1081300 -199.94044 -199.94044 -7.6792977e-10 -1.2005901e-09 -1.0877669e-09 -1.5432417e-11 -199.94044 0 1081316 -199.94044 -199.94044 -1.0092036e-09 -8.1442483e-10 -1.3816506e-09 -8.3153531e-10 -199.94044 0 Loop time of 18.3114 on 1 procs for 1164 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -199.940370499 -199.940439932 -199.940439932 Force two-norm initial, final = 0.101319 8.80985e-12 Force max component initial, final = 0.0913702 5.6091e-12 Final line search alpha, max atom move = 1 5.6091e-12 Iterations, force evaluations = 1164 2327 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.078 | 17.078 | 17.078 | 0.0 | 93.27 Neigh | 0.12637 | 0.12637 | 0.12637 | 0.0 | 0.69 Comm | 0.32013 | 0.32013 | 0.32013 | 0.0 | 1.75 Output | 0.00067878 | 0.00067878 | 0.00067878 | 0.0 | 0.00 Modify | 0.01071 | 0.01071 | 0.01071 | 0.0 | 0.06 Other | | 0.775 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74618 ave 74618 max 74618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74618 Ave neighs/atom = 643.259 Neighbor list builds = 36 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1081316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081316 -199.96379 -199.96379 -8.485786 19.46634 2.8388006 -47.762499 -199.96379 0 1081400 -199.96406 -199.96406 -0.30122963 0.012933552 0.47345791 -1.3900803 -199.96406 0 1081500 -199.96407 -199.96407 -0.38674863 -0.5539369 -0.26374195 -0.34256704 -199.96407 0 1081600 -199.96408 -199.96408 -0.10001259 -0.012500322 0.21191922 -0.49945666 -199.96408 0 1081700 -199.96408 -199.96408 -0.25092581 -0.2396361 -0.42320216 -0.089939182 -199.96408 0 1081800 -199.96408 -199.96408 0.0032940622 0.0081009712 0.0091919475 -0.0074107322 -199.96408 0 1081900 -199.96408 -199.96408 -0.0043481444 -0.0031677692 -0.0045486102 -0.0053280537 -199.96408 0 1082000 -199.96408 -199.96408 0.011496669 0.0081768315 0.0052901812 0.021022995 -199.96408 0 1082100 -199.96408 -199.96408 0.0025639199 -0.00061040332 0.0047842952 0.0035178678 -199.96408 0 1082200 -199.96408 -199.96408 0.0015054002 0.00098533014 -0.0032886266 0.0068194971 -199.96408 0 1082300 -199.96408 -199.96408 0.0015624817 0.0028776419 0.002210985 -0.00040118185 -199.96408 0 1082312 -199.96408 -199.96408 0.0018617984 0.0032132381 0.0027636913 -0.00039153428 -199.96408 0 Loop time of 15.8086 on 1 procs for 996 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -199.963787193 -199.964075705 -199.964075705 Force two-norm initial, final = 0.212695 1.74069e-05 Force max component initial, final = 0.193899 1.30423e-05 Final line search alpha, max atom move = 1 1.30423e-05 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.807 | 14.807 | 14.807 | 0.0 | 93.66 Neigh | 0.23577 | 0.23577 | 0.23577 | 0.0 | 1.49 Comm | 0.22713 | 0.22713 | 0.22713 | 0.0 | 1.44 Output | 0.00058389 | 0.00058389 | 0.00058389 | 0.0 | 0.00 Modify | 0.0021491 | 0.0021491 | 0.0021491 | 0.0 | 0.01 Other | | 0.5362 | | | 3.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74646 ave 74646 max 74646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74646 Ave neighs/atom = 643.5 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 : 1082312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082312 -199.99907 -199.99907 -12.192419 29.293685 4.7666779 -70.63762 -199.99907 0 1082400 -199.99971 -199.99971 0.45902278 0.3104595 0.56453476 0.50207408 -199.99971 0 1082500 -199.99971 -199.99971 -0.22706678 -0.20736428 -0.26615816 -0.20767789 -199.99971 0 1082600 -199.99971 -199.99971 -0.076014469 -0.028264304 -0.060715396 -0.13906371 -199.99971 0 1082700 -199.99971 -199.99971 -0.0072949985 -0.004547792 -0.016381313 -0.00095589008 -199.99971 0 1082800 -199.99971 -199.99971 0.0012445837 -0.0029578947 0.0018122304 0.0048794153 -199.99971 0 1082900 -199.99971 -199.99971 0.0021964847 -0.00030233261 -0.0013023803 0.0081941672 -199.99971 0 1083000 -199.99971 -199.99971 -0.0016042788 -0.0024127676 -0.0025923035 0.00019223464 -199.99971 0 1083100 -199.99971 -199.99971 3.4738058e-08 -1.695457e-07 1.948033e-07 7.8956583e-08 -199.99971 0 1083132 -199.99971 -199.99971 -1.606371e-08 3.5732989e-08 -7.1399594e-08 -1.2524526e-08 -199.99971 0 Loop time of 12.9703 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 = linesearch alpha is zero Energy initial, next-to-last, final = -199.999069812 -199.999712084 -199.999712084 Force two-norm initial, final = 0.315475 6.7926e-09 Force max component initial, final = 0.286735 1.4304e-09 Final line search alpha, max atom move = 0.5 7.15199e-10 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.012 | 12.012 | 12.012 | 0.0 | 92.61 Neigh | 0.20675 | 0.20675 | 0.20675 | 0.0 | 1.59 Comm | 0.16166 | 0.16166 | 0.16166 | 0.0 | 1.25 Output | 0.00046682 | 0.00046682 | 0.00046682 | 0.0 | 0.00 Modify | 0.0017114 | 0.0017114 | 0.0017114 | 0.0 | 0.01 Other | | 0.5877 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74686 ave 74686 max 74686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74686 Ave neighs/atom = 643.845 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 : 1083132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083132 -200.04562 -200.04562 -15.85264 37.572302 6.8726562 -92.002879 -200.04562 0 1083200 -200.04666 -200.04666 4.405779 3.7567536 6.5536117 2.9069717 -200.04666 0 1083300 -200.04672 -200.04672 0.16585438 -0.23216213 0.59577425 0.13395103 -200.04672 0 1083400 -200.04672 -200.04672 -0.085860283 -0.1689477 -0.017546209 -0.07108694 -200.04672 0 1083500 -200.04673 -200.04673 -0.036283224 0.032128472 -0.018680242 -0.1222979 -200.04673 0 1083600 -200.04673 -200.04673 0.00061969146 0.0052741553 -0.023250873 0.019835792 -200.04673 0 1083700 -200.04673 -200.04673 -0.071087545 -0.061379708 -0.11249221 -0.039390715 -200.04673 0 1083800 -200.04673 -200.04673 0.00095521921 0.0037714826 0.0025868002 -0.0034926252 -200.04673 0 1083900 -200.04673 -200.04673 7.6304764e-05 9.0368751e-05 0.00012974873 8.7968067e-06 -200.04673 0 1084000 -200.04673 -200.04673 -9.4812823e-06 -1.0654852e-05 -1.0133296e-05 -7.6556988e-06 -200.04673 0 1084100 -200.04673 -200.04673 1.0844289e-09 5.8109997e-09 2.0026886e-09 -4.5604015e-09 -200.04673 0 1084200 -200.04673 -200.04673 2.4173373e-10 -8.9077265e-10 2.0715942e-09 -4.556204e-10 -200.04673 0 1084300 -200.04673 -200.04673 7.5497737e-10 3.7456811e-10 1.2370182e-09 6.5334577e-10 -200.04673 0 1084320 -200.04673 -200.04673 -9.8621997e-10 -1.3067015e-09 -1.340596e-09 -3.1136242e-10 -200.04673 0 Loop time of 18.9178 on 1 procs for 1188 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.045621871 -200.046725669 -200.046725669 Force two-norm initial, final = 0.410154 8.41202e-12 Force max component initial, final = 0.373411 5.44035e-12 Final line search alpha, max atom move = 1 5.44035e-12 Iterations, force evaluations = 1188 2376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.499 | 17.499 | 17.499 | 0.0 | 92.50 Neigh | 0.33401 | 0.33401 | 0.33401 | 0.0 | 1.77 Comm | 0.27996 | 0.27996 | 0.27996 | 0.0 | 1.48 Output | 0.00073457 | 0.00073457 | 0.00073457 | 0.0 | 0.00 Modify | 0.0025475 | 0.0025475 | 0.0025475 | 0.0 | 0.01 Other | | 0.8015 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74726 ave 74726 max 74726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74726 Ave neighs/atom = 644.19 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 : 1084320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084320 -200.10251 -200.10251 -19.584737 43.851811 9.0398517 -111.64587 -200.10251 0 1084400 -200.10411 -200.10411 0.97891869 2.3608096 -0.91384075 1.4897872 -200.10411 0 1084500 -200.10415 -200.10415 0.2367024 0.94099524 -0.088620077 -0.14226796 -200.10415 0 1084600 -200.10415 -200.10415 -0.11459288 -0.16443941 0.20179396 -0.38113318 -200.10415 0 1084700 -200.10415 -200.10415 0.12076085 0.16250502 0.1676684 0.032109128 -200.10415 0 1084800 -200.10415 -200.10415 -0.075878558 -0.13745623 -0.11723331 0.02705387 -200.10415 0 1084900 -200.10415 -200.10415 -0.021125418 -0.030329785 -0.026525635 -0.0065208328 -200.10415 0 1085000 -200.10415 -200.10415 0.00038786939 -0.0023180316 0.0027065943 0.00077504539 -200.10415 0 1085021 -200.10415 -200.10415 0.0023872777 0.0015257144 0.0051602326 0.0004758863 -200.10415 0 Loop time of 11.3367 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 = -200.102507779 -200.104150629 -200.104150629 Force two-norm initial, final = 0.495224 2.23882e-05 Force max component initial, final = 0.453051 2.09365e-05 Final line search alpha, max atom move = 1 2.09365e-05 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.188 | 10.188 | 10.188 | 0.0 | 89.87 Neigh | 0.3916 | 0.3916 | 0.3916 | 0.0 | 3.45 Comm | 0.23205 | 0.23205 | 0.23205 | 0.0 | 2.05 Output | 0.00041056 | 0.00041056 | 0.00041056 | 0.0 | 0.00 Modify | 0.0014644 | 0.0014644 | 0.0014644 | 0.0 | 0.01 Other | | 0.5228 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74802 ave 74802 max 74802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74802 Ave neighs/atom = 644.845 Neighbor list builds = 90 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1085021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085021 -200.16845 -200.16845 -22.364392 48.15329 11.912184 -127.15865 -200.16845 0 1085100 -200.17054 -200.17054 -2.1370235 -3.2687553 -2.5829429 -0.55937232 -200.17054 0 1085200 -200.17064 -200.17064 0.085317652 0.021809517 0.025892592 0.20825085 -200.17064 0 1085300 -200.17064 -200.17064 -0.14940775 -0.17489009 -0.19273602 -0.080597143 -200.17064 0 1085400 -200.17064 -200.17064 0.066183875 0.20551238 0.06556655 -0.072527308 -200.17064 0 1085500 -200.17064 -200.17064 0.072582813 0.018626926 0.092119902 0.10700161 -200.17064 0 1085600 -200.17064 -200.17064 -0.0012115749 -0.0047068894 -0.0024635779 0.0035357426 -200.17064 0 1085700 -200.17064 -200.17064 0.00050253407 0.0012778649 0.0006451878 -0.00041545051 -200.17064 0 1085800 -200.17064 -200.17064 -5.451421e-09 -1.3914806e-06 -8.82909e-08 1.4634173e-06 -200.17064 0 1085900 -200.17064 -200.17064 -2.7085715e-09 -1.5462796e-08 7.9823614e-09 -6.4527988e-10 -200.17064 0 1086000 -200.17064 -200.17064 -1.2990803e-09 -8.8671372e-09 3.3926139e-10 4.6306349e-09 -200.17064 0 1086100 -200.17064 -200.17064 1.0638727e-10 -4.0319619e-10 -4.6967303e-10 1.192031e-09 -200.17064 0 1086127 -200.17064 -200.17064 4.7456644e-09 4.7709976e-09 5.3447186e-09 4.121277e-09 -200.17064 0 Loop time of 17.8912 on 1 procs for 1106 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.16845098 -200.170643743 -200.170643743 Force two-norm initial, final = 0.561996 3.35854e-11 Force max component initial, final = 0.515886 2.16795e-11 Final line search alpha, max atom move = 1 2.16795e-11 Iterations, force evaluations = 1106 2212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.301 | 16.301 | 16.301 | 0.0 | 91.11 Neigh | 0.59678 | 0.59678 | 0.59678 | 0.0 | 3.34 Comm | 0.32149 | 0.32149 | 0.32149 | 0.0 | 1.80 Output | 0.00064683 | 0.00064683 | 0.00064683 | 0.0 | 0.00 Modify | 0.0023451 | 0.0023451 | 0.0023451 | 0.0 | 0.01 Other | | 0.669 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74886 ave 74886 max 74886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74886 Ave neighs/atom = 645.569 Neighbor list builds = 131 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 : 1086127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086127 -200.24171 -200.24171 -24.670335 49.716993 15.383351 -139.11135 -200.24171 0 1086200 -200.24426 -200.24426 -1.942508 -3.4255939 -0.75988189 -1.6420481 -200.24426 0 1086300 -200.2444 -200.2444 -0.19112958 0.82549552 -1.4542652 0.05538098 -200.2444 0 1086400 -200.2444 -200.2444 0.015166064 0.037422482 -0.038976885 0.047052595 -200.2444 0 1086500 -200.2444 -200.2444 -0.091646491 -0.07860853 -0.17096469 -0.025366248 -200.2444 0 1086600 -200.2444 -200.2444 -0.011559517 -0.02273325 0.015113174 -0.027058476 -200.2444 0 1086700 -200.2444 -200.2444 0.00027528959 0.00082705274 -0.0011523527 0.0011511688 -200.2444 0 1086800 -200.2444 -200.2444 0.00047435665 0.0019686174 0.0024091909 -0.0029547383 -200.2444 0 1086864 -200.2444 -200.2444 -4.1733887e-06 -3.636014e-06 -4.1045081e-06 -4.7796441e-06 -200.2444 0 Loop time of 12.129 on 1 procs for 737 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.241709709 -200.244398343 -200.244398343 Force two-norm initial, final = 0.611597 2.0075e-07 Force max component initial, final = 0.564234 4.05777e-08 Final line search alpha, max atom move = 0.5 2.02889e-08 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.818 | 10.818 | 10.818 | 0.0 | 89.19 Neigh | 0.59485 | 0.59485 | 0.59485 | 0.0 | 4.90 Comm | 0.24126 | 0.24126 | 0.24126 | 0.0 | 1.99 Output | 0.00039911 | 0.00039911 | 0.00039911 | 0.0 | 0.00 Modify | 0.0015509 | 0.0015509 | 0.0015509 | 0.0 | 0.01 Other | | 0.4732 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74962 ave 74962 max 74962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74962 Ave neighs/atom = 646.224 Neighbor list builds = 126 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 : 1086864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086864 -200.31999 -200.31999 -25.886215 48.424629 19.762136 -145.84541 -200.31999 0 1086900 -200.32277 -200.32277 -6.1465426 -10.318892 -9.1964797 1.0757436 -200.32277 0 1087000 -200.32302 -200.32302 1.1485956 4.0548144 0.40389512 -1.0129226 -200.32302 0 1087100 -200.32303 -200.32303 -0.56393253 -0.9398822 -0.54957307 -0.20234231 -200.32303 0 1087200 -200.32303 -200.32303 0.073605563 -0.27102664 -0.12285695 0.61470028 -200.32303 0 1087300 -200.32304 -200.32304 0.0069327178 0.0191271 -0.034043582 0.035714636 -200.32304 0 1087400 -200.32304 -200.32304 -0.0023464067 -0.0022361834 -0.001010753 -0.0037922838 -200.32304 0 1087500 -200.32304 -200.32304 -0.00079341436 0.00066567052 -0.0013950708 -0.0016508428 -200.32304 0 1087570 -200.32304 -200.32304 -5.925606e-08 4.0153403e-07 -1.7499392e-07 -4.0430829e-07 -200.32304 0 Loop time of 11.6474 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.319986388 -200.323035862 -200.323035862 Force two-norm initial, final = 0.638104 1.1427e-07 Force max component initial, final = 0.591385 2.47676e-08 Final line search alpha, max atom move = 0.5 1.23838e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.406 | 10.406 | 10.406 | 0.0 | 89.34 Neigh | 0.61307 | 0.61307 | 0.61307 | 0.0 | 5.26 Comm | 0.19296 | 0.19296 | 0.19296 | 0.0 | 1.66 Output | 0.00041485 | 0.00041485 | 0.00041485 | 0.0 | 0.00 Modify | 0.0014632 | 0.0014632 | 0.0014632 | 0.0 | 0.01 Other | | 0.4337 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75022 ave 75022 max 75022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75022 Ave neighs/atom = 646.741 Neighbor list builds = 130 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1087570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087570 -200.40038 -200.40038 -26.302745 43.375345 24.674421 -146.958 -200.40038 0 1087600 -200.40298 -200.40298 -4.7085866 -6.6556273 1.9620643 -9.4321966 -200.40298 0 1087700 -200.40355 -200.40355 -0.67783953 -1.7905143 0.82403028 -1.0670346 -200.40355 0 1087800 -200.40357 -200.40357 -0.16130278 -0.22039693 -0.068645488 -0.19486592 -200.40357 0 1087900 -200.40357 -200.40357 -0.33636731 -0.53614436 -0.30114134 -0.17181622 -200.40357 0 1088000 -200.40357 -200.40357 -0.042345619 -0.01690505 -0.069438544 -0.040693262 -200.40357 0 1088100 -200.40357 -200.40357 -0.045989595 -0.0097582177 -0.043179627 -0.08503094 -200.40357 0 1088200 -200.40357 -200.40357 -0.00019241441 -9.2287313e-05 -0.0013281426 0.00084318673 -200.40357 0 1088295 -200.40357 -200.40357 0.00096210199 -0.00075309166 -0.00087915276 0.0045185504 -200.40357 0 Loop time of 12.073 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 = -200.400376064 -200.403572082 -200.403572082 Force two-norm initial, final = 0.639306 1.90497e-05 Force max component initial, final = 0.595728 1.83218e-05 Final line search alpha, max atom move = 1 1.83218e-05 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.638 | 10.638 | 10.638 | 0.0 | 88.11 Neigh | 0.65991 | 0.65991 | 0.65991 | 0.0 | 5.47 Comm | 0.26342 | 0.26342 | 0.26342 | 0.0 | 2.18 Output | 0.00039601 | 0.00039601 | 0.00039601 | 0.0 | 0.00 Modify | 0.013765 | 0.013765 | 0.013765 | 0.0 | 0.11 Other | | 0.4975 | | | 4.12 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: 74838 ave 74838 max 74838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74838 Ave neighs/atom = 645.155 Neighbor list builds = 148 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1088295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088295 -200.47938 -200.47938 -25.657539 34.569271 30.153649 -141.69554 -200.47938 0 1088300 -200.48132 -200.48132 -4.2421124 8.0322622 1.4429308 -22.20153 -200.48132 0 1088400 -200.48237 -200.48237 -0.658979 2.1409305 -3.7087223 -0.40914523 -200.48237 0 1088500 -200.48242 -200.48242 -0.55139734 0.46970516 -1.8367332 -0.287164 -200.48242 0 1088600 -200.48243 -200.48243 1.2885337 2.6306372 0.19950815 1.0354556 -200.48243 0 1088700 -200.48245 -200.48245 0.36959892 0.34104145 0.49432796 0.27342734 -200.48245 0 1088800 -200.48245 -200.48245 0.15896761 -0.23414177 0.34229321 0.36875138 -200.48245 0 1088900 -200.48245 -200.48245 0.15688848 0.034635423 0.39803644 0.037993578 -200.48245 0 1089000 -200.48245 -200.48245 -0.021958146 -0.036036169 0.0047139629 -0.034552231 -200.48245 0 1089100 -200.48245 -200.48245 -0.0032050192 -0.0021493044 -0.0023940448 -0.0050717085 -200.48245 0 1089200 -200.48245 -200.48245 -2.580619e-05 -2.5482234e-06 -0.00016518136 9.0311008e-05 -200.48245 0 1089204 -200.48245 -200.48245 -0.00012126548 -0.0002045216 -0.00022739771 6.8122872e-05 -200.48245 0 Loop time of 15.2644 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 = -200.47938194 -200.482451167 -200.482451167 Force two-norm initial, final = 0.613638 1.55013e-06 Force max component initial, final = 0.574235 9.21263e-07 Final line search alpha, max atom move = 1 9.21263e-07 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.506 | 13.506 | 13.506 | 0.0 | 88.48 Neigh | 0.985 | 0.985 | 0.985 | 0.0 | 6.45 Comm | 0.22973 | 0.22973 | 0.22973 | 0.0 | 1.50 Output | 0.00056672 | 0.00056672 | 0.00056672 | 0.0 | 0.00 Modify | 0.0019026 | 0.0019026 | 0.0019026 | 0.0 | 0.01 Other | | 0.5408 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74830 ave 74830 max 74830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74830 Ave neighs/atom = 645.086 Neighbor list builds = 210 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1089204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089204 -200.55307 -200.55307 -23.474946 22.561222 36.389014 -129.37507 -200.55307 0 1089300 -200.55567 -200.55567 0.84086936 1.0283757 0.81771891 0.67651345 -200.55567 0 1089400 -200.55572 -200.55572 0.21692393 0.11086288 -0.49177815 1.0316871 -200.55572 0 1089500 -200.55573 -200.55573 0.75405428 0.44164282 0.73105454 1.0894655 -200.55573 0 1089600 -200.55573 -200.55573 0.0034051443 0.027558495 0.0026720705 -0.020015133 -200.55573 0 1089700 -200.55573 -200.55573 -0.0078136214 -0.013533272 -0.0073985612 -0.0025090313 -200.55573 0 1089795 -200.55573 -200.55573 -0.0076530061 0.0030177438 -0.0064385768 -0.019538185 -200.55573 0 Loop time of 9.96943 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 = -200.553074313 -200.555729043 -200.555729043 Force two-norm initial, final = 0.561559 8.77694e-05 Force max component initial, final = 0.524167 7.91818e-05 Final line search alpha, max atom move = 1 7.91818e-05 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6871 | 8.6871 | 8.6871 | 0.0 | 87.14 Neigh | 0.67037 | 0.67037 | 0.67037 | 0.0 | 6.72 Comm | 0.14192 | 0.14192 | 0.14192 | 0.0 | 1.42 Output | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.00 Modify | 0.0012624 | 0.0012624 | 0.0012624 | 0.0 | 0.01 Other | | 0.4685 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74898 ave 74898 max 74898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74898 Ave neighs/atom = 645.672 Neighbor list builds = 139 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1089795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089795 -200.61743 -200.61743 -20.397531 7.3212909 42.865136 -111.37902 -200.61743 0 1089800 -200.61869 -200.61869 -8.8882132 -12.79518 3.8314463 -17.700906 -200.61869 0 1089900 -200.61935 -200.61935 4.4434331 4.750066 1.2811839 7.2990495 -200.61935 0 1090000 -200.61943 -200.61943 -3.3816927 -1.6654699 -6.9281721 -1.5514362 -200.61943 0 1090100 -200.61945 -200.61945 0.57775358 0.39319896 0.32451551 1.0155463 -200.61945 0 1090200 -200.61945 -200.61945 0.1964591 0.044207987 0.22648751 0.31868181 -200.61945 0 1090300 -200.61945 -200.61945 0.085032655 0.16960978 0.1240441 -0.03855591 -200.61945 0 1090400 -200.61945 -200.61945 0.067446098 -0.086003433 0.012109946 0.27623178 -200.61945 0 1090500 -200.61945 -200.61945 -0.0097300872 -0.012328678 -0.01060455 -0.0062570341 -200.61945 0 1090600 -200.61945 -200.61945 0.014524437 0.025832897 0.026547035 -0.0088066194 -200.61945 0 1090700 -200.61945 -200.61945 0.011001314 -0.0095025994 0.023729915 0.018776626 -200.61945 0 1090800 -200.61945 -200.61945 0.00049481684 0.0014638606 0.0009610514 -0.00094046147 -200.61945 0 1090900 -200.61945 -200.61945 -0.0024190844 -0.0048582621 -0.0017259905 -0.00067300067 -200.61945 0 1090972 -200.61945 -200.61945 -7.5662097e-07 -0.00018865611 0.00041238541 -0.00022599916 -200.61945 0 Loop time of 20.09 on 1 procs for 1177 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.617427933 -200.619453193 -200.619453193 Force two-norm initial, final = 0.492446 2.80494e-06 Force max component initial, final = 0.451152 1.66979e-06 Final line search alpha, max atom move = 1 1.66979e-06 Iterations, force evaluations = 1177 2354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.416 | 17.416 | 17.416 | 0.0 | 86.69 Neigh | 1.5345 | 1.5345 | 1.5345 | 0.0 | 7.64 Comm | 0.3687 | 0.3687 | 0.3687 | 0.0 | 1.84 Output | 0.00066543 | 0.00066543 | 0.00066543 | 0.0 | 0.00 Modify | 0.0024981 | 0.0024981 | 0.0024981 | 0.0 | 0.01 Other | | 0.7674 | | | 3.82 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: 74942 ave 74942 max 74942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74942 Ave neighs/atom = 646.052 Neighbor list builds = 344 Dangerous builds = 261 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1090972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090972 -200.6689 -200.6689 -16.301933 -9.9227216 49.140592 -88.123669 -200.6689 0 1091000 -200.67006 -200.67006 1.345607 3.9239049 -6.0828958 6.1958119 -200.67006 0 1091100 -200.67021 -200.67021 0.39364221 -0.74308725 0.4406567 1.4833572 -200.67021 0 1091200 -200.67022 -200.67022 -0.09749608 -0.39970263 -0.032624603 0.13983899 -200.67022 0 1091300 -200.67022 -200.67022 -0.0029672922 0.0044801571 -0.018053894 0.0046718601 -200.67022 0 1091400 -200.67022 -200.67022 -0.00041143462 -0.002521402 -0.0019421251 0.0032292232 -200.67022 0 1091500 -200.67022 -200.67022 -4.6164926e-06 -6.6805603e-06 -7.0417314e-06 -1.2718616e-07 -200.67022 0 1091600 -200.67022 -200.67022 -3.4532626e-07 1.207842e-07 -5.028575e-07 -6.5390548e-07 -200.67022 0 1091688 -200.67022 -200.67022 7.4342955e-12 -9.3843992e-11 -4.6090675e-10 5.7705363e-10 -200.67022 0 Loop time of 11.6227 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 = -200.668902631 -200.670215425 -200.670215425 Force two-norm initial, final = 0.416714 5.31028e-12 Force max component initial, final = 0.356885 2.33748e-12 Final line search alpha, max atom move = 1 2.33748e-12 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.651 | 10.651 | 10.651 | 0.0 | 91.64 Neigh | 0.35681 | 0.35681 | 0.35681 | 0.0 | 3.07 Comm | 0.2333 | 0.2333 | 0.2333 | 0.0 | 2.01 Output | 0.00039673 | 0.00039673 | 0.00039673 | 0.0 | 0.00 Modify | 0.0014672 | 0.0014672 | 0.0014672 | 0.0 | 0.01 Other | | 0.3793 | | | 3.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74970 ave 74970 max 74970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74970 Ave neighs/atom = 646.293 Neighbor list builds = 82 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1091688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091688 -200.70507 -200.70507 -11.094899 -27.196266 54.762199 -60.850631 -200.70507 0 1091700 -200.70558 -200.70558 1.4916765 0.99912474 1.6572519 1.8186527 -200.70558 0 1091800 -200.70574 -200.70574 -0.88807607 -0.23183137 -2.0620459 -0.37035091 -200.70574 0 1091900 -200.70575 -200.70575 0.070077582 0.97243107 -0.22439105 -0.53780727 -200.70575 0 1092000 -200.70575 -200.70575 -0.0030636463 0.11847812 0.056445555 -0.18411461 -200.70575 0 1092100 -200.70575 -200.70575 -0.036808471 -0.10416691 0.0040206379 -0.010279136 -200.70575 0 1092200 -200.70575 -200.70575 -0.097322683 -0.073607737 -0.12011784 -0.098242475 -200.70575 0 1092300 -200.70575 -200.70575 -0.067515537 -0.048746734 -0.084571904 -0.069227973 -200.70575 0 1092400 -200.70575 -200.70575 0.0036536471 0.0070958886 0.011605395 -0.0077403422 -200.70575 0 1092500 -200.70575 -200.70575 0.00038373138 -0.0014620862 -0.0011614012 0.0037746815 -200.70575 0 1092600 -200.70575 -200.70575 -1.4930503e-05 -2.6056947e-05 5.1711414e-08 -1.8786275e-05 -200.70575 0 1092700 -200.70575 -200.70575 1.588702e-06 2.3126073e-06 1.1913101e-06 1.2621884e-06 -200.70575 0 1092800 -200.70575 -200.70575 1.0331091e-08 1.0733522e-07 -2.7330433e-08 -4.9011519e-08 -200.70575 0 1092900 -200.70575 -200.70575 8.2899414e-10 2.0246087e-09 -3.1315154e-10 7.7552529e-10 -200.70575 0 1092932 -200.70575 -200.70575 2.3248123e-10 -5.4112572e-11 4.1476521e-10 3.3679107e-10 -200.70575 0 Loop time of 19.846 on 1 procs for 1244 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.705066496 -200.705747019 -200.705747019 Force two-norm initial, final = 0.352876 2.89787e-12 Force max component initial, final = 0.246398 1.67879e-12 Final line search alpha, max atom move = 1 1.67879e-12 Iterations, force evaluations = 1244 2488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.329 | 18.329 | 18.329 | 0.0 | 92.36 Neigh | 0.4249 | 0.4249 | 0.4249 | 0.0 | 2.14 Comm | 0.35821 | 0.35821 | 0.35821 | 0.0 | 1.80 Output | 0.00074625 | 0.00074625 | 0.00074625 | 0.0 | 0.00 Modify | 0.010782 | 0.010782 | 0.010782 | 0.0 | 0.05 Other | | 0.7221 | | | 3.64 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: 74890 ave 74890 max 74890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74890 Ave neighs/atom = 645.603 Neighbor list builds = 86 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 : 1092932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092932 -200.72513 -200.72513 -5.7843406 -42.920475 58.697062 -33.129609 -200.72513 0 1093000 -200.72539 -200.72539 0.22168294 0.51345898 -0.0036051346 0.15519497 -200.72539 0 1093100 -200.72539 -200.72539 0.00078201479 0.0027530832 -0.020360385 0.019953346 -200.72539 0 1093200 -200.72539 -200.72539 -0.11829815 -0.08778605 -0.11681521 -0.15029319 -200.72539 0 1093300 -200.72539 -200.72539 0.0018492058 -0.01425214 -0.0001389569 0.019938714 -200.72539 0 1093309 -200.72539 -200.72539 -0.001999458 0.00075035693 -0.0017899548 -0.0049587761 -200.72539 0 Loop time of 6.09078 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 = -200.725126603 -200.725391504 -200.725391504 Force two-norm initial, final = 0.324756 2.61382e-05 Force max component initial, final = 0.237655 2.00791e-05 Final line search alpha, max atom move = 1 2.00791e-05 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6082 | 5.6082 | 5.6082 | 0.0 | 92.08 Neigh | 0.20822 | 0.20822 | 0.20822 | 0.0 | 3.42 Comm | 0.057452 | 0.057452 | 0.057452 | 0.0 | 0.94 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.00 Modify | 0.00079203 | 0.00079203 | 0.00079203 | 0.0 | 0.01 Other | | 0.2158 | | | 3.54 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: 74850 ave 74850 max 74850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74850 Ave neighs/atom = 645.259 Neighbor list builds = 42 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1093309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093309 -200.7301 -200.7301 -1.5668229 -56.362404 59.921724 -8.2597884 -200.7301 0 1093400 -200.7302 -200.7302 -0.66034142 -1.0420687 -0.73896405 -0.19999147 -200.7302 0 1093500 -200.73021 -200.73021 -0.11382287 0.026069588 -0.30599319 -0.06154501 -200.73021 0 1093600 -200.73021 -200.73021 -0.098909945 -0.012683256 -0.15990115 -0.12414542 -200.73021 0 1093700 -200.73021 -200.73021 -0.060948129 -0.11351685 -0.022206941 -0.047120592 -200.73021 0 1093800 -200.73021 -200.73021 0.050509225 0.027744229 0.061835155 0.06194829 -200.73021 0 1093900 -200.73021 -200.73021 -0.00058273747 -0.0014656361 -0.00066609829 0.00038352203 -200.73021 0 1094000 -200.73021 -200.73021 0.00047621775 0.0005951328 0.0010294296 -0.0001959092 -200.73021 0 1094092 -200.73021 -200.73021 1.9200899e-07 -5.2586279e-06 -5.4555795e-06 1.1290234e-05 -200.73021 0 Loop time of 12.2854 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 = linesearch alpha is zero Energy initial, next-to-last, final = -200.730100267 -200.730205896 -200.730205896 Force two-norm initial, final = 0.334843 1.91547e-07 Force max component initial, final = 0.242601 4.5711e-08 Final line search alpha, max atom move = 0.5 2.28555e-08 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.53 | 11.53 | 11.53 | 0.0 | 93.85 Neigh | 0.087698 | 0.087698 | 0.087698 | 0.0 | 0.71 Comm | 0.18259 | 0.18259 | 0.18259 | 0.0 | 1.49 Output | 0.00040793 | 0.00040793 | 0.00040793 | 0.0 | 0.00 Modify | 0.001653 | 0.001653 | 0.001653 | 0.0 | 0.01 Other | | 0.4829 | | | 3.93 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: 74838 ave 74838 max 74838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74838 Ave neighs/atom = 645.155 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1094092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094092 -200.7226 -200.7226 2.5205481 -65.434957 59.879583 13.117018 -200.7226 0 1094100 -200.72272 -200.72272 -0.59995569 -0.69054098 -1.1410083 0.031682234 -200.72272 0 1094200 -200.72273 -200.72273 -0.027680647 -0.019281382 -0.21801825 0.15425769 -200.72273 0 1094300 -200.72274 -200.72274 -0.12639561 -0.25078134 -0.051770415 -0.07663509 -200.72274 0 1094400 -200.72274 -200.72274 -0.093337326 0.095853005 -0.059488526 -0.31637646 -200.72274 0 1094500 -200.72274 -200.72274 -0.0086907483 -0.016188847 -0.032837086 0.022953689 -200.72274 0 1094600 -200.72274 -200.72274 -0.0032816788 -0.0070432169 -0.0045263654 0.0017245457 -200.72274 0 1094700 -200.72274 -200.72274 -0.007539476 0.0013762183 -0.025228672 0.0012340254 -200.72274 0 1094800 -200.72274 -200.72274 6.5624629e-05 0.00033198364 0.00057436434 -0.00070947409 -200.72274 0 1094883 -200.72274 -200.72274 -0.0024411977 -0.001870361 -0.0040654506 -0.0013877814 -200.72274 0 Loop time of 12.4377 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 = -200.722602054 -200.72273531 -200.72273531 Force two-norm initial, final = 0.363191 1.92379e-05 Force max component initial, final = 0.264919 1.64533e-05 Final line search alpha, max atom move = 1 1.64533e-05 Iterations, force evaluations = 791 1581 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.637 | 11.637 | 11.637 | 0.0 | 93.56 Neigh | 0.039671 | 0.039671 | 0.039671 | 0.0 | 0.32 Comm | 0.24011 | 0.24011 | 0.24011 | 0.0 | 1.93 Output | 0.00047803 | 0.00047803 | 0.00047803 | 0.0 | 0.00 Modify | 0.0016515 | 0.0016515 | 0.0016515 | 0.0 | 0.01 Other | | 0.5192 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74422 ave 74422 max 74422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74422 Ave neighs/atom = 641.569 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1094883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094883 -200.70617 -200.70617 4.728911 -69.757285 56.090278 27.85374 -200.70617 0 1094900 -200.70638 -200.70638 1.7563424 -3.5212342 0.71553044 8.0747309 -200.70638 0 1095000 -200.7064 -200.7064 1.2511309 1.8724578 0.16220882 1.7187261 -200.7064 0 1095100 -200.7064 -200.7064 0.84121098 0.57842424 1.4782135 0.46699522 -200.7064 0 1095200 -200.7064 -200.7064 0.14922359 -0.069666823 0.00042321411 0.51691437 -200.7064 0 1095300 -200.7064 -200.7064 -0.094315173 -0.034708466 -0.13696671 -0.11127034 -200.7064 0 1095400 -200.7064 -200.7064 -0.0034075947 -0.0080618346 0.0061766673 -0.0083376168 -200.7064 0 1095500 -200.7064 -200.7064 -0.0017301687 -0.0035075839 -0.0062907295 0.0046078073 -200.7064 0 1095600 -200.7064 -200.7064 5.9758491e-06 3.2525651e-07 5.1139936e-07 1.7090891e-05 -200.7064 0 1095621 -200.7064 -200.7064 0.0001103563 0.00013162228 8.6834626e-05 0.000112612 -200.7064 0 Loop time of 11.9138 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 = -200.706170195 -200.706402521 -200.706402521 Force two-norm initial, final = 0.380267 7.8786e-07 Force max component initial, final = 0.282422 5.33139e-07 Final line search alpha, max atom move = 1 5.33139e-07 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.892 | 10.892 | 10.892 | 0.0 | 91.42 Neigh | 0.31253 | 0.31253 | 0.31253 | 0.0 | 2.62 Comm | 0.23091 | 0.23091 | 0.23091 | 0.0 | 1.94 Output | 0.00048494 | 0.00048494 | 0.00048494 | 0.0 | 0.00 Modify | 0.0015755 | 0.0015755 | 0.0015755 | 0.0 | 0.01 Other | | 0.4767 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74218 ave 74218 max 74218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74218 Ave neighs/atom = 639.81 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 : 1095621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095621 -200.68466 -200.68466 7.0871956 -67.462542 51.153245 37.570884 -200.68466 0 1095700 -200.68498 -200.68498 -2.0172363 -3.5977151 -0.77707425 -1.6769196 -200.68498 0 1095800 -200.68498 -200.68498 0.10903461 0.13420972 -0.014059255 0.20695336 -200.68498 0 1095900 -200.68498 -200.68498 -0.089968856 -0.054077937 -0.089256939 -0.12657169 -200.68498 0 1096000 -200.68498 -200.68498 0.056206892 0.11774625 0.014809091 0.036065338 -200.68498 0 1096100 -200.68498 -200.68498 -0.0069044857 0.01823143 -0.01897367 -0.019971217 -200.68498 0 1096200 -200.68498 -200.68498 -0.028266595 -0.0269685 -0.021369003 -0.036462281 -200.68498 0 1096300 -200.68498 -200.68498 -0.0013275731 -0.0069845663 -0.0083941267 0.011395974 -200.68498 0 1096400 -200.68498 -200.68498 -0.0073747499 -0.016832671 0.0047763582 -0.010067937 -200.68498 0 1096500 -200.68498 -200.68498 -0.00061650792 -0.00037414405 0.00010009051 -0.0015754702 -200.68498 0 1096600 -200.68498 -200.68498 -4.2219852e-05 -4.4204086e-05 -5.8453516e-06 -7.6610118e-05 -200.68498 0 1096700 -200.68498 -200.68498 -2.5117173e-06 -1.0866577e-05 5.9546078e-06 -2.623183e-06 -200.68498 0 1096800 -200.68498 -200.68498 -8.7950922e-09 7.2574347e-10 -1.4557581e-08 -1.2553439e-08 -200.68498 0 1096900 -200.68498 -200.68498 -3.2717117e-10 -5.5829407e-09 -3.5122012e-10 4.9526473e-09 -200.68498 0 1096964 -200.68498 -200.68498 -4.4989365e-10 -1.1061902e-09 -5.5748796e-10 3.1399715e-10 -200.68498 0 Loop time of 21.2509 on 1 procs for 1343 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.684664464 -200.684979946 -200.684979946 Force two-norm initial, final = 0.376278 5.73021e-12 Force max component initial, final = 0.273142 4.4808e-12 Final line search alpha, max atom move = 1 4.4808e-12 Iterations, force evaluations = 1343 2685 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.876 | 19.876 | 19.876 | 0.0 | 93.53 Neigh | 0.21164 | 0.21164 | 0.21164 | 0.0 | 1.00 Comm | 0.28255 | 0.28255 | 0.28255 | 0.0 | 1.33 Output | 0.00076079 | 0.00076079 | 0.00076079 | 0.0 | 0.00 Modify | 0.015075 | 0.015075 | 0.015075 | 0.0 | 0.07 Other | | 0.8644 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74162 ave 74162 max 74162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74162 Ave neighs/atom = 639.328 Neighbor list builds = 48 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1096964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096964 -200.66174 -200.66174 7.5659531 -61.729639 44.230761 40.196738 -200.66174 0 1097000 -200.66205 -200.66205 -0.52279883 -0.29544679 -1.116364 -0.1565857 -200.66205 0 1097100 -200.66206 -200.66206 -0.83598106 -1.6994826 0.10343094 -0.91189157 -200.66206 0 1097200 -200.66206 -200.66206 0.40351475 0.4683674 0.57942765 0.16274921 -200.66206 0 1097300 -200.66206 -200.66206 -0.050162049 -0.24362784 0.0072847448 0.085856947 -200.66206 0 1097400 -200.66206 -200.66206 0.032938337 0.032064635 0.022121354 0.044629023 -200.66206 0 1097500 -200.66206 -200.66206 -0.012936911 -0.034690036 -0.01931219 0.015191494 -200.66206 0 1097600 -200.66206 -200.66206 -0.02659865 -0.03258116 -0.023297965 -0.023916825 -200.66206 0 1097700 -200.66206 -200.66206 -0.0091329904 -0.037439064 0.03518261 -0.025142517 -200.66206 0 1097800 -200.66206 -200.66206 0.00017533039 0.0026704982 -0.0047130415 0.0025685345 -200.66206 0 1097900 -200.66206 -200.66206 0.00072247564 0.00035660369 0.0010832 0.00072762324 -200.66206 0 1097928 -200.66206 -200.66206 -0.0038927312 -0.0029303684 -0.0052655699 -0.0034822553 -200.66206 0 Loop time of 15.3973 on 1 procs for 964 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.661735809 -200.662064346 -200.662064346 Force two-norm initial, final = 0.349444 2.8206e-05 Force max component initial, final = 0.249943 2.13158e-05 Final line search alpha, max atom move = 1 2.13158e-05 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.347 | 14.347 | 14.347 | 0.0 | 93.18 Neigh | 0.19899 | 0.19899 | 0.19899 | 0.0 | 1.29 Comm | 0.27618 | 0.27618 | 0.27618 | 0.0 | 1.79 Output | 0.00056338 | 0.00056338 | 0.00056338 | 0.0 | 0.00 Modify | 0.0020409 | 0.0020409 | 0.0020409 | 0.0 | 0.01 Other | | 0.5726 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73942 ave 73942 max 73942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73942 Ave neighs/atom = 637.431 Neighbor list builds = 50 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1097928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097928 -200.64051 -200.64051 6.9207177 -52.148648 35.869459 37.041342 -200.64051 0 1098000 -200.64077 -200.64077 0.31157025 0.1561791 0.48047182 0.29805983 -200.64077 0 1098100 -200.64077 -200.64077 -0.0015493541 -0.03429564 0.0020084295 0.027639148 -200.64077 0 1098200 -200.64077 -200.64077 0.0085908061 0.095015252 -0.032792753 -0.036450081 -200.64077 0 1098300 -200.64077 -200.64077 -0.0521328 -0.074415906 -0.053919837 -0.028062659 -200.64077 0 1098398 -200.64077 -200.64077 -1.1388386e-06 0.0011601309 4.9459642e-05 -0.0012130071 -200.64077 0 Loop time of 7.57126 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 = -200.640505577 -200.640771596 -200.640771596 Force two-norm initial, final = 0.29851 7.7713e-06 Force max component initial, final = 0.211161 4.91129e-06 Final line search alpha, max atom move = 1 4.91129e-06 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9754 | 6.9754 | 6.9754 | 0.0 | 92.13 Neigh | 0.14649 | 0.14649 | 0.14649 | 0.0 | 1.93 Comm | 0.15365 | 0.15365 | 0.15365 | 0.0 | 2.03 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.00 Modify | 0.013206 | 0.013206 | 0.013206 | 0.0 | 0.17 Other | | 0.2823 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74150 ave 74150 max 74150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74150 Ave neighs/atom = 639.224 Neighbor list builds = 44 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1098398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098398 -200.62341 -200.62341 5.8177835 -39.425124 26.43992 30.438554 -200.62341 0 1098400 -200.62345 -200.62345 2.3929179 4.2200188 3.2322795 -0.27354462 -200.62345 0 1098500 -200.62358 -200.62358 0.23140341 0.32782424 0.07871426 0.28767173 -200.62358 0 1098600 -200.62358 -200.62358 -0.067723944 -0.15384407 -0.083694634 0.034366872 -200.62358 0 1098700 -200.62358 -200.62358 0.0074410766 0.086676998 -0.049704963 -0.014648806 -200.62358 0 1098800 -200.62358 -200.62358 -0.021570147 -0.010778425 -0.032814941 -0.021117075 -200.62358 0 1098900 -200.62358 -200.62358 0.00054870466 -0.0086807389 -0.00044545376 0.010772307 -200.62358 0 1099000 -200.62358 -200.62358 -0.0017246273 -0.00072058848 -0.0021231052 -0.0023301883 -200.62358 0 1099100 -200.62358 -200.62358 0.00015908487 0.00017843507 -0.00018355764 0.00048237719 -200.62358 0 1099169 -200.62358 -200.62358 1.3153598e-07 1.9290524e-06 9.3577209e-07 -2.4702166e-06 -200.62358 0 Loop time of 12.2687 on 1 procs for 771 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.623412378 -200.623582191 -200.623582191 Force two-norm initial, final = 0.229676 6.22137e-08 Force max component initial, final = 0.15965 1.29528e-08 Final line search alpha, max atom move = 0.5 6.47642e-09 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.38 | 11.38 | 11.38 | 0.0 | 92.75 Neigh | 0.17206 | 0.17206 | 0.17206 | 0.0 | 1.40 Comm | 0.15557 | 0.15557 | 0.15557 | 0.0 | 1.27 Output | 0.00045466 | 0.00045466 | 0.00045466 | 0.0 | 0.00 Modify | 0.0016243 | 0.0016243 | 0.0016243 | 0.0 | 0.01 Other | | 0.5592 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74146 ave 74146 max 74146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74146 Ave neighs/atom = 639.19 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 : 1099169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099169 -200.6122 -200.6122 3.9514598 -24.774027 16.402366 20.226039 -200.6122 0 1099200 -200.61227 -200.61227 0.0091396218 0.52381417 -0.12293398 -0.37346133 -200.61227 0 1099300 -200.61227 -200.61227 0.92793505 0.91022691 0.34917771 1.5244005 -200.61227 0 1099400 -200.61227 -200.61227 -0.031330217 -0.030513867 0.017552881 -0.081029665 -200.61227 0 1099500 -200.61227 -200.61227 -0.029858265 -0.074300397 -0.0703711 0.055096701 -200.61227 0 1099600 -200.61227 -200.61227 -0.0053067418 0.00045115949 0.023210833 -0.039582218 -200.61227 0 1099700 -200.61227 -200.61227 0.024576358 0.02445991 0.057963579 -0.0086944163 -200.61227 0 1099800 -200.61227 -200.61227 -0.015777099 -0.0039895472 -0.044702364 0.0013606152 -200.61227 0 1099900 -200.61227 -200.61227 0.049298365 0.061511393 0.040066766 0.046316937 -200.61227 0 1100000 -200.61227 -200.61227 -0.0002332241 -0.0022235483 0.00059576363 0.00092811235 -200.61227 0 1100100 -200.61227 -200.61227 -1.356617e-05 -4.7201209e-06 1.35587e-05 -4.9537089e-05 -200.61227 0 1100200 -200.61227 -200.61227 1.0620198e-05 1.4861606e-05 6.4284642e-06 1.0570524e-05 -200.61227 0 1100252 -200.61227 -200.61227 -2.5276276e-08 -1.14009e-07 -3.7149626e-07 4.0967643e-07 -200.61227 0 Loop time of 17.2599 on 1 procs for 1083 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.612198101 -200.612272464 -200.612272464 Force two-norm initial, final = 0.146471 7.55933e-09 Force max component initial, final = 0.100326 1.65896e-09 Final line search alpha, max atom move = 0.5 8.29482e-10 Iterations, force evaluations = 1083 2166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.233 | 16.233 | 16.233 | 0.0 | 94.05 Neigh | 0.18652 | 0.18652 | 0.18652 | 0.0 | 1.08 Comm | 0.23977 | 0.23977 | 0.23977 | 0.0 | 1.39 Output | 0.00060368 | 0.00060368 | 0.00060368 | 0.0 | 0.00 Modify | 0.00227 | 0.00227 | 0.00227 | 0.0 | 0.01 Other | | 0.5977 | | | 3.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9394 ave 9394 max 9394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73890 ave 73890 max 73890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73890 Ave neighs/atom = 636.983 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 : 1100252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100252 -200.6079 -200.6079 1.5497191 -9.4071086 6.2189012 7.8373647 -200.6079 0 1100300 -200.60791 -200.60791 -0.23138107 -0.70963081 0.56754901 -0.5520614 -200.60791 0 1100400 -200.60791 -200.60791 0.024942254 0.061172599 -0.0010864988 0.014740661 -200.60791 0 1100500 -200.60791 -200.60791 0.038050088 0.003293731 0.079117542 0.031738993 -200.60791 0 1100600 -200.60791 -200.60791 -0.0018735152 -0.017595613 0.012058727 -8.3659163e-05 -200.60791 0 1100700 -200.60791 -200.60791 -0.0045845278 -0.01586012 -0.0065323243 0.0086388609 -200.60791 0 1100800 -200.60791 -200.60791 -5.3973053e-05 3.4521783e-05 8.1909634e-05 -0.00027835057 -200.60791 0 1100900 -200.60791 -200.60791 -3.8572386e-06 -8.4763e-07 -1.8695478e-05 7.9713917e-06 -200.60791 0 1101000 -200.60791 -200.60791 -1.4934274e-07 1.0240478e-05 -5.9988375e-06 -4.6896685e-06 -200.60791 0 1101100 -200.60791 -200.60791 2.0098113e-07 2.1940354e-07 1.8091456e-07 2.0262529e-07 -200.60791 0 1101200 -200.60791 -200.60791 6.994692e-09 8.9536746e-09 3.8364324e-09 8.1939689e-09 -200.60791 0 1101229 -200.60791 -200.60791 2.6628753e-09 9.5804077e-10 -1.2620958e-09 8.2926811e-09 -200.60791 0 Loop time of 15.3909 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 = -200.607899019 -200.607911868 -200.607911868 Force two-norm initial, final = 0.0560384 3.54041e-11 Force max component initial, final = 0.0380966 3.35829e-11 Final line search alpha, max atom move = 1 3.35829e-11 Iterations, force evaluations = 977 1953 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.501 | 14.501 | 14.501 | 0.0 | 94.22 Neigh | 0.051903 | 0.051903 | 0.051903 | 0.0 | 0.34 Comm | 0.22738 | 0.22738 | 0.22738 | 0.0 | 1.48 Output | 0.00060058 | 0.00060058 | 0.00060058 | 0.0 | 0.00 Modify | 0.00208 | 0.00208 | 0.00208 | 0.0 | 0.01 Other | | 0.6081 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73894 ave 73894 max 73894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73894 Ave neighs/atom = 637.017 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 : 1101229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101229 -200.6109 -200.6109 -0.71743223 6.5227104 -4.2544851 -4.420522 -200.6109 0 1101300 -200.61091 -200.61091 0.062089384 -0.31295265 0.24738133 0.25183948 -200.61091 0 1101400 -200.61091 -200.61091 -0.08187052 -0.077224274 0.009057523 -0.17744481 -200.61091 0 1101500 -200.61091 -200.61091 -0.0063590131 -0.040251644 0.050306707 -0.029132102 -200.61091 0 1101600 -200.61091 -200.61091 0.0020003063 -0.021005699 0.016320387 0.010686231 -200.61091 0 1101700 -200.61091 -200.61091 0.010475805 0.015439895 0.0067014382 0.0092860814 -200.61091 0 1101800 -200.61091 -200.61091 -0.003378019 -0.0022233154 -0.0086845669 0.00077382516 -200.61091 0 1101900 -200.61091 -200.61091 -0.00043338814 -0.00042047179 0.0014147076 -0.0022944002 -200.61091 0 1102000 -200.61091 -200.61091 -6.0256631e-05 -0.00017238172 0.00073717063 -0.0007455588 -200.61091 0 1102100 -200.61091 -200.61091 -0.00040219523 -0.00028460637 -0.00030672421 -0.00061525512 -200.61091 0 1102200 -200.61091 -200.61091 -0.00033412686 -0.00060931359 -0.00034768151 -4.5385467e-05 -200.61091 0 1102300 -200.61091 -200.61091 1.5657172e-05 0.00012226986 1.4918352e-05 -9.02167e-05 -200.61091 0 1102400 -200.61091 -200.61091 1.8500985e-05 1.6349538e-05 3.785347e-06 3.5368072e-05 -200.61091 0 1102500 -200.61091 -200.61091 -1.3278069e-06 -8.7547555e-06 -6.9808403e-07 5.4694188e-06 -200.61091 0 1102600 -200.61091 -200.61091 -1.9259722e-09 -2.051791e-09 -4.8734556e-09 1.1473299e-09 -200.61091 0 1102700 -200.61091 -200.61091 -1.0188328e-09 -1.3231571e-09 -1.4577189e-09 -2.7562249e-10 -200.61091 0 1102777 -200.61091 -200.61091 3.5600484e-10 4.4750643e-10 -2.3136008e-10 8.5186818e-10 -200.61091 0 Loop time of 24.2611 on 1 procs for 1548 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.610901388 -200.61090782 -200.61090782 Force two-norm initial, final = 0.036615 6.58864e-12 Force max component initial, final = 0.0264158 3.44995e-12 Final line search alpha, max atom move = 1 3.44995e-12 Iterations, force evaluations = 1548 3096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.979 | 22.979 | 22.979 | 0.0 | 94.72 Neigh | 0.035791 | 0.035791 | 0.035791 | 0.0 | 0.15 Comm | 0.38079 | 0.38079 | 0.38079 | 0.0 | 1.57 Output | 0.00086403 | 0.00086403 | 0.00086403 | 0.0 | 0.00 Modify | 0.0033207 | 0.0033207 | 0.0033207 | 0.0 | 0.01 Other | | 0.8611 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73914 ave 73914 max 73914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73914 Ave neighs/atom = 637.19 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 : 1102777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102777 -200.62091 -200.62091 -3.3936157 21.69216 -14.490487 -17.38252 -200.62091 0 1102800 -200.62096 -200.62096 0.38662802 0.27178253 0.59933731 0.28876423 -200.62096 0 1102900 -200.62097 -200.62097 -0.11711624 -0.41934 0.39611358 -0.32812229 -200.62097 0 1103000 -200.62097 -200.62097 -0.10872041 0.030432954 -0.35630867 -0.00028550248 -200.62097 0 1103100 -200.62097 -200.62097 0.049973474 0.14967457 0.033739675 -0.033493818 -200.62097 0 1103200 -200.62097 -200.62097 0.10870371 0.045704143 0.13894479 0.14146219 -200.62097 0 1103300 -200.62097 -200.62097 -0.018698065 0.0052087758 -0.015360925 -0.045942046 -200.62097 0 1103400 -200.62097 -200.62097 0.02156769 0.019241084 0.016491235 0.02897075 -200.62097 0 1103500 -200.62097 -200.62097 -0.0049916013 -0.0029701578 -0.0098663619 -0.0021382842 -200.62097 0 1103600 -200.62097 -200.62097 6.5565713e-05 -0.0068302912 -0.0028755069 0.0099024953 -200.62097 0 1103700 -200.62097 -200.62097 -0.0036581372 0.0015345568 -0.0071755878 -0.0053333805 -200.62097 0 1103800 -200.62097 -200.62097 0.0012428148 -5.8489887e-05 0.002266458 0.0015204764 -200.62097 0 1103900 -200.62097 -200.62097 -2.9697628e-05 0.0018227514 -0.0019921125 8.0268222e-05 -200.62097 0 1104000 -200.62097 -200.62097 -9.072027e-07 1.6999848e-07 1.185427e-08 -2.9034609e-06 -200.62097 0 1104100 -200.62097 -200.62097 4.6094487e-08 6.5834153e-08 8.6207939e-08 -1.3758632e-08 -200.62097 0 1104200 -200.62097 -200.62097 1.9207469e-09 5.0639244e-10 2.4035732e-09 2.852275e-09 -200.62097 0 1104300 -200.62097 -200.62097 -4.1463768e-10 -5.3720948e-10 -3.8972254e-10 -3.1698102e-10 -200.62097 0 1104400 -200.62097 -200.62097 -2.1989505e-10 -5.9413587e-10 7.0612648e-11 -1.3616194e-10 -200.62097 0 1104463 -200.62097 -200.62097 -3.4309449e-10 -3.3724117e-10 -5.3615836e-10 -1.5588395e-10 -200.62097 0 Loop time of 26.473 on 1 procs for 1686 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.620914636 -200.620971673 -200.620971673 Force two-norm initial, final = 0.127759 2.91517e-12 Force max component initial, final = 0.0878488 2.17146e-12 Final line search alpha, max atom move = 1 2.17146e-12 Iterations, force evaluations = 1686 3372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.9 | 24.9 | 24.9 | 0.0 | 94.06 Neigh | 0.087642 | 0.087642 | 0.087642 | 0.0 | 0.33 Comm | 0.41319 | 0.41319 | 0.41319 | 0.0 | 1.56 Output | 0.0010211 | 0.0010211 | 0.0010211 | 0.0 | 0.00 Modify | 0.0035934 | 0.0035934 | 0.0035934 | 0.0 | 0.01 Other | | 1.068 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74134 ave 74134 max 74134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74134 Ave neighs/atom = 639.086 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1104463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104463 -200.63701 -200.63701 -5.2528883 36.323893 -24.374232 -27.708325 -200.63701 0 1104500 -200.63714 -200.63714 -0.037225393 1.1101633 -0.86902035 -0.35281909 -200.63714 0 1104600 -200.63715 -200.63715 0.5238452 -0.17877549 0.87509235 0.87521875 -200.63715 0 1104700 -200.63715 -200.63715 0.024327592 -0.33807542 0.24899898 0.16205921 -200.63715 0 1104800 -200.63715 -200.63715 -0.17041703 -0.31644767 -0.13596347 -0.058839966 -200.63715 0 1104900 -200.63715 -200.63715 -0.0051030834 -0.0012714199 -0.0083654342 -0.005672396 -200.63715 0 1105000 -200.63715 -200.63715 -0.0017288763 -0.0018277261 -0.0019468915 -0.0014120114 -200.63715 0 1105100 -200.63715 -200.63715 -0.0003776573 0.0019447217 0.001889393 -0.0049670866 -200.63715 0 1105200 -200.63715 -200.63715 -0.00057083251 -0.0006689011 -0.00048725082 -0.0005563456 -200.63715 0 1105267 -200.63715 -200.63715 -0.00036228172 -0.00036960457 -4.5088026e-05 -0.00067215256 -200.63715 0 Loop time of 12.8069 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 = -200.6370084 -200.637154574 -200.637154574 Force two-norm initial, final = 0.210925 3.25718e-06 Force max component initial, final = 0.147101 2.72219e-06 Final line search alpha, max atom move = 1 2.72219e-06 Iterations, force evaluations = 804 1607 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.985 | 11.985 | 11.985 | 0.0 | 93.58 Neigh | 0.19133 | 0.19133 | 0.19133 | 0.0 | 1.49 Comm | 0.18377 | 0.18377 | 0.18377 | 0.0 | 1.43 Output | 0.00049901 | 0.00049901 | 0.00049901 | 0.0 | 0.00 Modify | 0.0017285 | 0.0017285 | 0.0017285 | 0.0 | 0.01 Other | | 0.4447 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9370 ave 9370 max 9370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74114 ave 74114 max 74114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74114 Ave neighs/atom = 638.914 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 : 1105267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105267 -200.65757 -200.65757 -6.6686458 48.895555 -33.508196 -35.393296 -200.65757 0 1105300 -200.65779 -200.65779 -2.8395136 5.0794554 -2.3784226 -11.219574 -200.65779 0 1105400 -200.65782 -200.65782 -0.068344766 -0.44410382 0.53300399 -0.29393448 -200.65782 0 1105500 -200.65782 -200.65782 0.10573612 0.088871875 0.12828753 0.10004895 -200.65782 0 1105600 -200.65782 -200.65782 -0.0030436945 0.00059186723 0.0010026651 -0.010725616 -200.65782 0 1105700 -200.65782 -200.65782 -0.0062032181 0.00041648621 -0.0069449433 -0.012081197 -200.65782 0 1105800 -200.65782 -200.65782 -0.00018644288 -0.00091321714 0.00040734697 -5.3458481e-05 -200.65782 0 1105900 -200.65782 -200.65782 0.00069578728 0.0011325453 0.00017273284 0.0007820837 -200.65782 0 1106000 -200.65782 -200.65782 -1.1863108e-05 -7.0252007e-05 0.00013116645 -9.6503762e-05 -200.65782 0 1106026 -200.65782 -200.65782 5.1927173e-07 1.0096191e-05 9.3857873e-06 -1.7924163e-05 -200.65782 0 Loop time of 12.1656 on 1 procs for 759 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.657572223 -200.657815505 -200.657815505 Force two-norm initial, final = 0.281054 1.82414e-07 Force max component initial, final = 0.198003 7.25901e-08 Final line search alpha, max atom move = 0.5 3.62951e-08 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.142 | 11.142 | 11.142 | 0.0 | 91.59 Neigh | 0.23163 | 0.23163 | 0.23163 | 0.0 | 1.90 Comm | 0.26702 | 0.26702 | 0.26702 | 0.0 | 2.19 Output | 0.0004642 | 0.0004642 | 0.0004642 | 0.0 | 0.00 Modify | 0.0097485 | 0.0097485 | 0.0097485 | 0.0 | 0.08 Other | | 0.5143 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73930 ave 73930 max 73930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73930 Ave neighs/atom = 637.328 Neighbor list builds = 59 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 : 1106026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106026 -200.68029 -200.68029 -7.5601685 58.521727 -41.980077 -39.222155 -200.68029 0 1106100 -200.6806 -200.6806 -0.089660582 -0.25478631 -0.14410288 0.12990744 -200.6806 0 1106200 -200.6806 -200.6806 0.094436625 0.11113539 0.12384156 0.048332924 -200.6806 0 1106300 -200.6806 -200.6806 -0.0042469313 0.063655997 -0.016507594 -0.059889197 -200.6806 0 1106400 -200.6806 -200.6806 -0.011753051 -0.013539615 -0.0093218501 -0.012397686 -200.6806 0 1106500 -200.6806 -200.6806 -0.013455434 -0.0062876781 -0.0097188144 -0.024359811 -200.6806 0 1106600 -200.6806 -200.6806 -0.0022379428 -0.0048042021 -0.0042657933 0.0023561671 -200.6806 0 1106700 -200.6806 -200.6806 0.037703488 0.048881858 0.047201002 0.017027604 -200.6806 0 1106800 -200.6806 -200.6806 0.0018909797 0.00067507817 0.0051536721 -0.00015581118 -200.6806 0 1106900 -200.6806 -200.6806 -0.0024301204 -0.0032121862 -0.0027427804 -0.0013353947 -200.6806 0 1107000 -200.6806 -200.6806 -3.8293793e-05 0.0013834242 -0.00011662954 -0.001381676 -200.6806 0 1107100 -200.6806 -200.6806 0.0012807358 0.00072839255 0.0027646795 0.00034913532 -200.6806 0 1107200 -200.6806 -200.6806 0.00049823875 0.000186495 0.00043998102 0.00086824025 -200.6806 0 1107300 -200.6806 -200.6806 0.00055490875 0.00094437337 0.00037539704 0.00034495585 -200.6806 0 1107400 -200.6806 -200.6806 0.00084658083 0.0012160282 0.00021951005 0.0011042043 -200.6806 0 1107500 -200.6806 -200.6806 -7.6341667e-05 -0.00021133471 0.00011188809 -0.00012957838 -200.6806 0 1107600 -200.6806 -200.6806 0.00052278205 0.00073714069 0.00016537905 0.00066582642 -200.6806 0 1107700 -200.6806 -200.6806 -0.00029976252 2.0598315e-05 -0.00098731522 6.7429337e-05 -200.6806 0 1107800 -200.6806 -200.6806 8.6121336e-06 1.3065346e-05 1.2078128e-05 6.9292705e-07 -200.6806 0 1107812 -200.6806 -200.6806 9.6928863e-07 1.2178342e-06 2.3189102e-06 -6.2887847e-07 -200.6806 0 Loop time of 28.0727 on 1 procs for 1786 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.680293285 -200.680604095 -200.680604095 Force two-norm initial, final = 0.333593 6.3744e-08 Force max component initial, final = 0.236971 1.58691e-08 Final line search alpha, max atom move = 1 1.58691e-08 Iterations, force evaluations = 1786 3570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.25 | 26.25 | 26.25 | 0.0 | 93.51 Neigh | 0.19581 | 0.19581 | 0.19581 | 0.0 | 0.70 Comm | 0.43423 | 0.43423 | 0.43423 | 0.0 | 1.55 Output | 0.0010066 | 0.0010066 | 0.0010066 | 0.0 | 0.00 Modify | 0.015973 | 0.015973 | 0.015973 | 0.0 | 0.06 Other | | 1.175 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73946 ave 73946 max 73946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73946 Ave neighs/atom = 637.466 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 : 1107812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107812 -200.70221 -200.70221 -7.1833469 65.111194 -49.232515 -37.42872 -200.70221 0 1107900 -200.70252 -200.70252 0.31249752 0.32324607 0.37029771 0.24394879 -200.70252 0 1108000 -200.70253 -200.70253 -0.077964991 -0.10583276 -0.13954535 0.011483141 -200.70253 0 1108100 -200.70253 -200.70253 -0.026782709 -0.09033267 -0.056054451 0.066038993 -200.70253 0 1108200 -200.70253 -200.70253 0.022859325 0.0045955092 0.032898329 0.031084136 -200.70253 0 1108300 -200.70253 -200.70253 0.023603623 0.01377963 0.021243323 0.035787915 -200.70253 0 1108400 -200.70253 -200.70253 -0.010082515 -0.01687113 -0.008684859 -0.0046915563 -200.70253 0 1108500 -200.70253 -200.70253 -0.00071592112 -0.00071691211 0.00033542069 -0.0017662719 -200.70253 0 1108529 -200.70253 -200.70253 -8.6258876e-05 -9.4569545e-05 -7.178484e-05 -9.2422243e-05 -200.70253 0 Loop time of 11.4656 on 1 procs for 717 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.702213678 -200.702528639 -200.702528639 Force two-norm initial, final = 0.364891 2.03704e-06 Force max component initial, final = 0.263639 4.3768e-07 Final line search alpha, max atom move = 0.5 2.1884e-07 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.636 | 10.636 | 10.636 | 0.0 | 92.76 Neigh | 0.2704 | 0.2704 | 0.2704 | 0.0 | 2.36 Comm | 0.20206 | 0.20206 | 0.20206 | 0.0 | 1.76 Output | 0.00039601 | 0.00039601 | 0.00039601 | 0.0 | 0.00 Modify | 0.0015147 | 0.0015147 | 0.0015147 | 0.0 | 0.01 Other | | 0.3557 | | | 3.10 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: 74126 ave 74126 max 74126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74126 Ave neighs/atom = 639.017 Neighbor list builds = 62 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 : 1108529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108529 -200.71982 -200.71982 -5.8571557 67.506762 -54.986345 -30.091884 -200.71982 0 1108600 -200.72006 -200.72006 -0.75294525 -0.95743157 -1.848586 0.54718183 -200.72006 0 1108700 -200.72006 -200.72006 -0.25253727 -0.1918345 -0.55286239 -0.012914916 -200.72006 0 1108800 -200.72006 -200.72006 0.026183714 0.013212575 -0.061167395 0.12650596 -200.72006 0 1108900 -200.72006 -200.72006 -0.003525132 0.024388031 -0.021755715 -0.013207711 -200.72006 0 1109000 -200.72007 -200.72007 0.12947681 0.13650909 0.14216336 0.10975798 -200.72007 0 1109100 -200.72007 -200.72007 -0.0064881108 -0.010135252 -0.01333168 0.0040026004 -200.72007 0 1109200 -200.72007 -200.72007 0.0044110929 0.0043950667 0.00098467398 0.007853538 -200.72007 0 1109300 -200.72007 -200.72007 -0.00021851887 -0.00059854288 -4.6573432e-05 -1.0440292e-05 -200.72007 0 1109400 -200.72007 -200.72007 -1.517412e-06 -5.2712319e-06 -3.367241e-06 4.086237e-06 -200.72007 0 1109500 -200.72007 -200.72007 -6.1359816e-07 -4.0926289e-07 -3.5631376e-07 -1.0752178e-06 -200.72007 0 1109600 -200.72007 -200.72007 1.4720373e-07 3.5570936e-07 1.4612411e-07 -6.0222286e-08 -200.72007 0 1109700 -200.72007 -200.72007 -4.7983726e-09 -2.2747874e-08 -2.9205893e-09 1.1273345e-08 -200.72007 0 1109795 -200.72007 -200.72007 -3.6826385e-10 -3.6113396e-09 -8.4238245e-10 3.3489305e-09 -200.72007 0 Loop time of 19.9379 on 1 procs for 1266 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.719818153 -200.720065009 -200.720065009 Force two-norm initial, final = 0.373792 2.27716e-11 Force max component initial, final = 0.273325 1.46149e-11 Final line search alpha, max atom move = 1 1.46149e-11 Iterations, force evaluations = 1266 2531 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.536 | 18.536 | 18.536 | 0.0 | 92.97 Neigh | 0.26193 | 0.26193 | 0.26193 | 0.0 | 1.31 Comm | 0.27518 | 0.27518 | 0.27518 | 0.0 | 1.38 Output | 0.00068712 | 0.00068712 | 0.00068712 | 0.0 | 0.00 Modify | 0.0026965 | 0.0026965 | 0.0026965 | 0.0 | 0.01 Other | | 0.8619 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74310 ave 74310 max 74310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74310 Ave neighs/atom = 640.603 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 : 1109795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109795 -200.72928 -200.72928 -3.1579574 65.471204 -58.848663 -16.096413 -200.72928 0 1109800 -200.72941 -200.72941 -12.299619 -16.853516 -13.925377 -6.119963 -200.72941 0 1109900 -200.72943 -200.72943 -0.11413116 -0.39353903 -0.38081088 0.43195642 -200.72943 0 1110000 -200.72943 -200.72943 0.041239644 -0.10826167 -0.21551448 0.44749507 -200.72943 0 1110100 -200.72943 -200.72943 0.43306561 0.39181733 0.42426231 0.48311719 -200.72943 0 1110200 -200.72943 -200.72943 0.047264925 0.073012461 0.004013663 0.064768652 -200.72943 0 1110300 -200.72943 -200.72943 -0.023602115 0.032512032 -0.019817773 -0.083500603 -200.72943 0 1110378 -200.72943 -200.72943 -0.017039906 -0.016152413 -0.020485963 -0.014481342 -200.72943 0 Loop time of 9.14862 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 = -200.729284229 -200.72943121 -200.72943121 Force two-norm initial, final = 0.362579 0.000123575 Force max component initial, final = 0.26507 8.29698e-05 Final line search alpha, max atom move = 1 8.29698e-05 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5116 | 8.5116 | 8.5116 | 0.0 | 93.04 Neigh | 0.075763 | 0.075763 | 0.075763 | 0.0 | 0.83 Comm | 0.16084 | 0.16084 | 0.16084 | 0.0 | 1.76 Output | 0.00036669 | 0.00036669 | 0.00036669 | 0.0 | 0.00 Modify | 0.0012167 | 0.0012167 | 0.0012167 | 0.0 | 0.01 Other | | 0.3989 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74658 ave 74658 max 74658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74658 Ave neighs/atom = 643.603 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 : 1110378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110378 -200.727 -200.727 1.0503602 59.083564 -60.413246 4.4807629 -200.727 0 1110400 -200.7271 -200.7271 0.062228598 0.29103541 -0.024604969 -0.079744644 -200.7271 0 1110500 -200.7271 -200.7271 -0.047839654 0.046193116 -0.17729254 -0.012419538 -200.7271 0 1110600 -200.7271 -200.7271 -0.0074387721 -0.016751295 -0.00037625205 -0.0051887696 -200.7271 0 1110700 -200.7271 -200.7271 -0.041809766 -0.12463335 0.012271034 -0.013066984 -200.7271 0 1110800 -200.7271 -200.7271 0.0042888861 0.0018299776 0.0067240307 0.0043126501 -200.7271 0 1110840 -200.7271 -200.7271 -0.00027789738 0.0052725889 0.0013392849 -0.007445566 -200.7271 0 Loop time of 7.17816 on 1 procs for 462 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.726996408 -200.727097744 -200.727097744 Force two-norm initial, final = 0.342653 3.74433e-05 Force max component initial, final = 0.244587 3.01436e-05 Final line search alpha, max atom move = 1 3.01436e-05 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6493 | 6.6493 | 6.6493 | 0.0 | 92.63 Neigh | 0.031971 | 0.031971 | 0.031971 | 0.0 | 0.45 Comm | 0.20429 | 0.20429 | 0.20429 | 0.0 | 2.85 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.00 Modify | 0.00097895 | 0.00097895 | 0.00097895 | 0.0 | 0.01 Other | | 0.2914 | | | 4.06 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: 74710 ave 74710 max 74710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74710 Ave neighs/atom = 644.052 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 : 1110840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110840 -200.7101 -200.7101 5.6936111 47.275349 -59.786249 29.591733 -200.7101 0 1110900 -200.71031 -200.71031 0.48768915 0.82066814 0.20632267 0.43607664 -200.71031 0 1111000 -200.71032 -200.71032 0.48310355 0.74874987 0.80300365 -0.10244287 -200.71032 0 1111100 -200.71032 -200.71032 0.017333373 0.29309844 -0.32321552 0.082117199 -200.71032 0 1111200 -200.71032 -200.71032 -0.39999189 -0.42904472 -0.7509093 -0.020021657 -200.71032 0 1111300 -200.71032 -200.71032 -0.0014046 -0.02753273 0.015332598 0.0079863324 -200.71032 0 1111400 -200.71032 -200.71032 0.0081083351 -0.027943123 0.061629518 -0.0093613896 -200.71032 0 1111500 -200.71032 -200.71032 -0.0045504624 -0.012469394 0.0050354454 -0.0062174388 -200.71032 0 1111600 -200.71032 -200.71032 -0.0015280086 0.00033081276 -0.0081281389 0.0032133004 -200.71032 0 1111700 -200.71032 -200.71032 -2.6576352e-05 -3.8693827e-05 -0.00015595086 0.00011491563 -200.71032 0 1111800 -200.71032 -200.71032 -1.1376347e-06 -1.0181755e-06 -1.0659229e-06 -1.3288057e-06 -200.71032 0 1111900 -200.71032 -200.71032 -1.1982838e-08 -1.1360278e-08 -1.5002129e-08 -9.5861088e-09 -200.71032 0 1112000 -200.71032 -200.71032 2.7755116e-10 1.0150599e-09 -1.4496516e-09 1.2672452e-09 -200.71032 0 1112047 -200.71032 -200.71032 2.934611e-09 7.7344333e-10 4.3269693e-09 3.7034205e-09 -200.71032 0 Loop time of 19.7008 on 1 procs for 1207 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.710097945 -200.71032237 -200.71032237 Force two-norm initial, final = 0.33196 2.32987e-11 Force max component initial, final = 0.242051 1.75254e-11 Final line search alpha, max atom move = 1 1.75254e-11 Iterations, force evaluations = 1207 2414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.368 | 18.368 | 18.368 | 0.0 | 93.23 Neigh | 0.19585 | 0.19585 | 0.19585 | 0.0 | 0.99 Comm | 0.30473 | 0.30473 | 0.30473 | 0.0 | 1.55 Output | 0.0006876 | 0.0006876 | 0.0006876 | 0.0 | 0.00 Modify | 0.022876 | 0.022876 | 0.022876 | 0.0 | 0.12 Other | | 0.8088 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74822 ave 74822 max 74822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74822 Ave neighs/atom = 645.017 Neighbor list builds = 49 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1112047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112047 -200.67714 -200.67714 10.826051 31.738895 -57.080241 57.819501 -200.67714 0 1112100 -200.67769 -200.67769 0.5551556 -1.0960964 0.20969938 2.5518639 -200.67769 0 1112200 -200.67772 -200.67772 -0.19449747 0.25854569 -3.0408342 2.1987961 -200.67772 0 1112300 -200.67773 -200.67773 0.26793306 0.49693768 0.36200834 -0.05514684 -200.67773 0 1112400 -200.67774 -200.67774 0.17968743 3.4254835 -2.356953 -0.52946825 -200.67774 0 1112500 -200.67774 -200.67774 0.30024725 0.50062913 -0.037343805 0.43745644 -200.67774 0 1112600 -200.67774 -200.67774 -0.063326915 0.026167275 -0.051870656 -0.16427736 -200.67774 0 1112700 -200.67774 -200.67774 -0.016859423 0.02063358 -0.032350639 -0.038861211 -200.67774 0 1112800 -200.67774 -200.67774 0.0049691407 0.0010388854 0.0015254392 0.012343097 -200.67774 0 1112900 -200.67774 -200.67774 -9.6977252e-05 -7.1601603e-05 -5.8114348e-05 -0.00016121581 -200.67774 0 1113000 -200.67774 -200.67774 -9.3456284e-08 -1.604638e-07 -1.4057017e-07 2.066511e-08 -200.67774 0 1113080 -200.67774 -200.67774 -8.8822267e-10 -1.247435e-10 -5.98274e-09 3.4428155e-09 -200.67774 0 Loop time of 16.5169 on 1 procs for 1033 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.677138083 -200.677738221 -200.677738221 Force two-norm initial, final = 0.356373 3.01796e-11 Force max component initial, final = 0.234099 2.42329e-11 Final line search alpha, max atom move = 1 2.42329e-11 Iterations, force evaluations = 1033 2066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.689 | 14.689 | 14.689 | 0.0 | 88.94 Neigh | 0.77501 | 0.77501 | 0.77501 | 0.0 | 4.69 Comm | 0.34525 | 0.34525 | 0.34525 | 0.0 | 2.09 Output | 0.00058842 | 0.00058842 | 0.00058842 | 0.0 | 0.00 Modify | 0.0022111 | 0.0022111 | 0.0022111 | 0.0 | 0.01 Other | | 0.7044 | | | 4.26 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: 74914 ave 74914 max 74914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74914 Ave neighs/atom = 645.81 Neighbor list builds = 189 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1113080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113080 -200.62847 -200.62847 16.108273 14.055163 -52.44184 86.711497 -200.62847 0 1113100 -200.62953 -200.62953 5.0945653 5.6538458 5.772929 3.8569212 -200.62953 0 1113200 -200.62968 -200.62968 -0.15217179 -0.22696564 -0.84487865 0.61532892 -200.62968 0 1113300 -200.62969 -200.62969 0.16592326 0.26444861 0.079302399 0.15401876 -200.62969 0 1113400 -200.62969 -200.62969 -0.061919883 0.17782782 -0.23231393 -0.13127354 -200.62969 0 1113500 -200.62969 -200.62969 -0.030439469 -0.014655784 -0.025516109 -0.051146515 -200.62969 0 1113600 -200.62969 -200.62969 -0.06394022 -0.091332291 -0.056470617 -0.044017751 -200.62969 0 1113700 -200.62969 -200.62969 -0.026197425 -0.04284874 -0.053505703 0.017762168 -200.62969 0 1113800 -200.62969 -200.62969 0.0021974962 -0.016587479 0.019771455 0.0034085127 -200.62969 0 1113900 -200.62969 -200.62969 0.0010844888 0.00095139922 0.011010536 -0.008708469 -200.62969 0 1114000 -200.62969 -200.62969 7.2573699e-05 0.00046493695 0.00043179044 -0.00067900629 -200.62969 0 1114100 -200.62969 -200.62969 2.5549822e-06 8.9127726e-06 3.3981465e-07 -1.5876407e-06 -200.62969 0 1114200 -200.62969 -200.62969 -1.7559258e-08 3.3226804e-08 -6.694949e-08 -1.8955088e-08 -200.62969 0 1114300 -200.62969 -200.62969 -1.3067651e-09 -1.3444437e-09 -1.5038549e-09 -1.0719968e-09 -200.62969 0 1114316 -200.62969 -200.62969 9.3828258e-11 -4.1811694e-10 3.8547696e-10 3.1412475e-10 -200.62969 0 Loop time of 13.0622 on 1 procs for 1236 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.628466283 -200.629689361 -200.629689361 Force two-norm initial, final = 0.420249 5.68687e-12 Force max component initial, final = 0.351108 1.69315e-12 Final line search alpha, max atom move = 1 1.69315e-12 Iterations, force evaluations = 1236 2472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.998 | 11.998 | 11.998 | 0.0 | 91.85 Neigh | 0.30019 | 0.30019 | 0.30019 | 0.0 | 2.30 Comm | 0.19956 | 0.19956 | 0.19956 | 0.0 | 1.53 Output | 0.00079679 | 0.00079679 | 0.00079679 | 0.0 | 0.01 Modify | 0.0024939 | 0.0024939 | 0.0024939 | 0.0 | 0.02 Other | | 0.5611 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74926 ave 74926 max 74926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74926 Ave neighs/atom = 645.914 Neighbor list builds = 94 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 : 1114316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114316 -200.56619 -200.56619 20.762589 -4.2106931 -46.561473 113.05993 -200.56619 0 1114400 -200.56807 -200.56807 0.70845495 2.2138602 -0.051640115 -0.036855186 -200.56807 0 1114500 -200.56816 -200.56816 -0.24142766 -0.42450007 -0.29163114 -0.0081517613 -200.56816 0 1114600 -200.56816 -200.56816 0.017355465 0.11324801 -0.0781387 0.01695708 -200.56816 0 1114700 -200.56816 -200.56816 -0.00020693412 -0.0065955544 -0.00016361289 0.0061383649 -200.56816 0 1114800 -200.56816 -200.56816 -0.0023397385 -0.0022842813 -0.0018280715 -0.0029068627 -200.56816 0 1114900 -200.56816 -200.56816 3.0201313e-07 -3.077596e-05 3.6823709e-05 -5.1417096e-06 -200.56816 0 1115000 -200.56816 -200.56816 2.3380777e-07 2.3094089e-07 2.458132e-07 2.2466923e-07 -200.56816 0 1115100 -200.56816 -200.56816 8.5226655e-09 -1.2541003e-08 2.4354051e-08 1.3754948e-08 -200.56816 0 1115111 -200.56816 -200.56816 3.9052856e-08 1.1123692e-07 -1.5713779e-08 2.1635427e-08 -200.56816 0 Loop time of 8.52954 on 1 procs for 795 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.566187563 -200.568162019 -200.568162019 Force two-norm initial, final = 0.503823 4.68251e-10 Force max component initial, final = 0.45786 4.50586e-10 Final line search alpha, max atom move = 1 4.50586e-10 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7392 | 7.7392 | 7.7392 | 0.0 | 90.73 Neigh | 0.27221 | 0.27221 | 0.27221 | 0.0 | 3.19 Comm | 0.1689 | 0.1689 | 0.1689 | 0.0 | 1.98 Output | 0.00046062 | 0.00046062 | 0.00046062 | 0.0 | 0.01 Modify | 0.0016005 | 0.0016005 | 0.0016005 | 0.0 | 0.02 Other | | 0.3472 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74874 ave 74874 max 74874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74874 Ave neighs/atom = 645.466 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 : 1115111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115111 -200.49371 -200.49371 24.538906 -21.052033 -39.95868 134.62743 -200.49371 0 1115200 -200.49637 -200.49637 0.16642192 0.39140024 0.2228163 -0.11495076 -200.49637 0 1115300 -200.49639 -200.49639 -0.60393248 -0.98497559 -0.77425085 -0.052571018 -200.49639 0 1115400 -200.49639 -200.49639 -0.089485986 0.14276792 -0.27127986 -0.13994602 -200.49639 0 1115500 -200.49639 -200.49639 -0.028463715 0.16663949 -0.23187237 -0.020158267 -200.49639 0 1115600 -200.49639 -200.49639 0.025869249 0.026031542 0.034301712 0.017274491 -200.49639 0 1115700 -200.49639 -200.49639 -0.041572946 -0.040065094 -0.027184527 -0.057469217 -200.49639 0 1115800 -200.49639 -200.49639 -0.0042589196 -0.025398538 -0.015036341 0.02765812 -200.49639 0 1115900 -200.49639 -200.49639 0.00028186329 0.0018109903 0.0025834568 -0.0035488573 -200.49639 0 1116000 -200.49639 -200.49639 3.3934438e-07 -3.2986057e-08 8.5106947e-07 1.9994972e-07 -200.49639 0 1116100 -200.49639 -200.49639 1.3394944e-07 2.3634954e-07 1.5587555e-07 9.6232151e-09 -200.49639 0 1116174 -200.49639 -200.49639 -4.8321161e-09 -5.7014209e-09 -4.6774733e-09 -4.1174542e-09 -200.49639 0 Loop time of 11.2867 on 1 procs for 1063 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.493709989 -200.496391086 -200.496391086 Force two-norm initial, final = 0.585162 4.73174e-11 Force max component initial, final = 0.545301 2.3102e-11 Final line search alpha, max atom move = 1 2.3102e-11 Iterations, force evaluations = 1063 2125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.399 | 10.399 | 10.399 | 0.0 | 92.14 Neigh | 0.2377 | 0.2377 | 0.2377 | 0.0 | 2.11 Comm | 0.20434 | 0.20434 | 0.20434 | 0.0 | 1.81 Output | 0.00057483 | 0.00057483 | 0.00057483 | 0.0 | 0.01 Modify | 0.0021772 | 0.0021772 | 0.0021772 | 0.0 | 0.02 Other | | 0.4425 | | | 3.92 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: 74834 ave 74834 max 74834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74834 Ave neighs/atom = 645.121 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 : 1116174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116174 -200.4151 -200.4151 26.9646 -35.040431 -33.345408 149.27964 -200.4151 0 1116200 -200.41795 -200.41795 -45.186477 -38.213678 -42.685042 -54.660711 -200.41795 0 1116300 -200.41825 -200.41825 0.37911094 1.1153092 -1.1775926 1.1996162 -200.41825 0 1116400 -200.41826 -200.41826 0.72565057 0.75815874 1.1288949 0.28989812 -200.41826 0 1116500 -200.41827 -200.41827 0.37203377 0.26195538 -0.15619239 1.0103383 -200.41827 0 1116600 -200.41827 -200.41827 0.020502075 0.0083838146 0.0052459368 0.047876474 -200.41827 0 1116700 -200.41827 -200.41827 0.048075218 0.097589243 -0.020314257 0.066950669 -200.41827 0 1116800 -200.41827 -200.41827 1.6391526e-05 0.00043352277 0.00042956779 -0.00081391598 -200.41827 0 1116900 -200.41827 -200.41827 7.8381724e-05 -0.00018063057 0.00070097774 -0.000285202 -200.41827 0 1117000 -200.41827 -200.41827 1.9518346e-05 5.014166e-05 -1.4450977e-05 2.2864355e-05 -200.41827 0 1117100 -200.41827 -200.41827 3.6352503e-05 4.3461656e-06 6.9051031e-05 3.5660314e-05 -200.41827 0 1117200 -200.41827 -200.41827 9.3686009e-07 1.3791427e-06 1.8093378e-07 1.2505038e-06 -200.41827 0 1117300 -200.41827 -200.41827 -1.3526856e-07 -1.5362867e-07 -1.1619232e-07 -1.359847e-07 -200.41827 0 1117400 -200.41827 -200.41827 1.661326e-08 3.7077343e-08 6.7934646e-09 5.9689715e-09 -200.41827 0 1117431 -200.41827 -200.41827 -4.7279417e-10 -4.6865621e-09 2.3906803e-09 8.7749933e-10 -200.41827 0 Loop time of 13.4618 on 1 procs for 1257 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 = -200.415097175 -200.418270488 -200.418270488 Force two-norm initial, final = 0.646643 2.17474e-11 Force max component initial, final = 0.604784 1.89959e-11 Final line search alpha, max atom move = 1 1.89959e-11 Iterations, force evaluations = 1257 2513 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.238 | 12.238 | 12.238 | 0.0 | 90.91 Neigh | 0.45245 | 0.45245 | 0.45245 | 0.0 | 3.36 Comm | 0.22594 | 0.22594 | 0.22594 | 0.0 | 1.68 Output | 0.00074244 | 0.00074244 | 0.00074244 | 0.0 | 0.01 Modify | 0.0025284 | 0.0025284 | 0.0025284 | 0.0 | 0.02 Other | | 0.5424 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9353 ave 9353 max 9353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74858 ave 74858 max 74858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74858 Ave neighs/atom = 645.328 Neighbor list builds = 156 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 : 1117431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117431 -200.33439 -200.33439 28.150751 -45.094261 -27.368438 156.91495 -200.33439 0 1117500 -200.33769 -200.33769 6.3973856 -0.18124606 3.5736229 15.79978 -200.33769 0 1117600 -200.33774 -200.33774 1.212575 1.9907156 -0.49210538 2.1391149 -200.33774 0 1117700 -200.33776 -200.33776 -0.71932961 -0.80908511 0.40430295 -1.7532066 -200.33776 0 1117800 -200.33777 -200.33777 -0.17208891 -0.59871536 -0.4016078 0.48405644 -200.33777 0 1117900 -200.33777 -200.33777 -0.056153965 -0.093833176 0.015904936 -0.090533655 -200.33777 0 1118000 -200.33777 -200.33777 -0.10171502 -0.077188412 -0.037190352 -0.19076629 -200.33777 0 1118100 -200.33777 -200.33777 -0.022496655 -0.0068737871 -0.10567512 0.045058944 -200.33777 0 1118200 -200.33777 -200.33777 0.0024470907 0.0035930584 0.001593913 0.0021543007 -200.33777 0 1118300 -200.33777 -200.33777 -0.0015390066 -0.0027493707 0.00092754954 -0.0027951985 -200.33777 0 1118400 -200.33777 -200.33777 0.00096999744 -0.00020439244 0.0016822793 0.0014321055 -200.33777 0 1118500 -200.33777 -200.33777 -2.0396058e-05 -8.0153408e-05 -7.7128292e-06 2.6678064e-05 -200.33777 0 1118600 -200.33777 -200.33777 -1.7443043e-08 7.0906262e-08 -1.163497e-07 -6.8856909e-09 -200.33777 0 1118700 -200.33777 -200.33777 7.3089456e-10 2.9754764e-09 2.6433123e-09 -3.426105e-09 -200.33777 0 1118800 -200.33777 -200.33777 -1.1648053e-09 -3.3356798e-09 7.9583221e-10 -9.5456836e-10 -200.33777 0 1118826 -200.33777 -200.33777 9.4442123e-10 -7.1456848e-10 1.8017631e-09 1.7460691e-09 -200.33777 0 Loop time of 15.0594 on 1 procs for 1395 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.33438879 -200.337767483 -200.337767483 Force two-norm initial, final = 0.681977 1.06217e-11 Force max component initial, final = 0.635878 7.30352e-12 Final line search alpha, max atom move = 1 7.30352e-12 Iterations, force evaluations = 1395 2789 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.776 | 13.776 | 13.776 | 0.0 | 91.48 Neigh | 0.51543 | 0.51543 | 0.51543 | 0.0 | 3.42 Comm | 0.23567 | 0.23567 | 0.23567 | 0.0 | 1.56 Output | 0.00083971 | 0.00083971 | 0.00083971 | 0.0 | 0.01 Modify | 0.0028577 | 0.0028577 | 0.0028577 | 0.0 | 0.02 Other | | 0.5285 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74994 ave 74994 max 74994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74994 Ave neighs/atom = 646.5 Neighbor list builds = 182 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 : 1118826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118826 -200.25528 -200.25528 27.851871 -51.139789 -21.97188 156.66728 -200.25528 0 1118900 -200.25844 -200.25844 1.6386536 3.3249171 0.37981888 1.2112247 -200.25844 0 1119000 -200.25852 -200.25852 0.28899542 1.4847702 0.72759892 -1.3453829 -200.25852 0 1119100 -200.25855 -200.25855 0.21050343 0.18049747 0.90492243 -0.4539096 -200.25855 0 1119200 -200.25855 -200.25855 -0.035085958 -0.26418499 0.11070543 0.048221684 -200.25855 0 1119300 -200.25855 -200.25855 -0.0060492007 0.0079135428 0.0056582983 -0.031719443 -200.25855 0 1119400 -200.25855 -200.25855 -0.0083802117 -0.022076859 -0.0067857218 0.003721946 -200.25855 0 1119500 -200.25855 -200.25855 -0.0094004265 -0.017556967 -0.0059761488 -0.0046681636 -200.25855 0 1119600 -200.25855 -200.25855 0.00091966356 0.0060256869 0.002281792 -0.0055484882 -200.25855 0 1119700 -200.25855 -200.25855 -0.0008753395 -0.00072672171 -0.0018694545 -2.9842319e-05 -200.25855 0 1119799 -200.25855 -200.25855 -0.00088663139 -0.00052168438 -0.001131862 -0.0010063478 -200.25855 0 Loop time of 10.6806 on 1 procs for 973 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.255282647 -200.25854824 -200.25854824 Force two-norm initial, final = 0.684786 6.83279e-06 Force max component initial, final = 0.635051 4.58917e-06 Final line search alpha, max atom move = 1 4.58917e-06 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5781 | 9.5781 | 9.5781 | 0.0 | 89.68 Neigh | 0.46515 | 0.46515 | 0.46515 | 0.0 | 4.36 Comm | 0.21525 | 0.21525 | 0.21525 | 0.0 | 2.02 Output | 0.00056005 | 0.00056005 | 0.00056005 | 0.0 | 0.01 Modify | 0.0019743 | 0.0019743 | 0.0019743 | 0.0 | 0.02 Other | | 0.4196 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74946 ave 74946 max 74946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74946 Ave neighs/atom = 646.086 Neighbor list builds = 176 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 : 1119799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119799 -200.25539 -200.25539 1.0770539 -0.18994508 -2.4467068 5.8678135 -200.25539 0 1119800 -200.25539 -200.25539 -0.68142513 -0.38581287 -0.95791113 -0.70055138 -200.25539 0 1119900 -200.2554 -200.2554 0.027806376 0.0023304361 -0.00035251187 0.081441204 -200.2554 0 1120000 -200.2554 -200.2554 -0.010270286 -0.016863162 -0.020023712 0.0060760169 -200.2554 0 1120100 -200.2554 -200.2554 -5.5314262e-05 0.00018355792 -0.00056854363 0.00021904292 -200.2554 0 1120200 -200.2554 -200.2554 3.0986676e-06 1.9381884e-06 3.785079e-06 3.5727353e-06 -200.2554 0 1120300 -200.2554 -200.2554 2.1389612e-08 -1.5824846e-08 -3.127064e-09 8.3120745e-08 -200.2554 0 1120400 -200.2554 -200.2554 2.0486121e-08 1.7543326e-08 2.725127e-08 1.6663768e-08 -200.2554 0 1120500 -200.2554 -200.2554 4.5638983e-11 1.1206996e-09 -3.3040486e-10 -6.5337782e-10 -200.2554 0 1120600 -200.2554 -200.2554 1.6858003e-10 -1.4442376e-09 1.3025926e-09 6.4738506e-10 -200.2554 0 1120636 -200.2554 -200.2554 -5.6597482e-10 2.9824975e-10 -6.9682194e-10 -1.2993523e-09 -200.2554 0 Loop time of 8.7134 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 = -200.255393283 -200.255398251 -200.255398251 Force two-norm initial, final = 0.0262103 6.13922e-12 Force max component initial, final = 0.0237919 5.26836e-12 Final line search alpha, max atom move = 1 5.26836e-12 Iterations, force evaluations = 837 1673 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1637 | 8.1637 | 8.1637 | 0.0 | 93.69 Neigh | 0.015198 | 0.015198 | 0.015198 | 0.0 | 0.17 Comm | 0.11412 | 0.11412 | 0.11412 | 0.0 | 1.31 Output | 0.00049877 | 0.00049877 | 0.00049877 | 0.0 | 0.01 Modify | 0.0017107 | 0.0017107 | 0.0017107 | 0.0 | 0.02 Other | | 0.4182 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74894 ave 74894 max 74894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74894 Ave neighs/atom = 645.638 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 : 1120636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120636 -200.1773 -200.1773 26.90233 -53.098148 -17.583112 151.38825 -200.1773 0 1120700 -200.18017 -200.18017 1.6872625 0.10520427 0.15867792 4.7979054 -200.18017 0 1120800 -200.18025 -200.18025 0.36861321 0.60257349 0.36763032 0.13563581 -200.18025 0 1120900 -200.18025 -200.18025 -0.12816317 -0.2010617 -0.10031464 -0.083113172 -200.18025 0 1121000 -200.18025 -200.18025 -0.0053362501 0.064045078 0.032957695 -0.11301152 -200.18025 0 1121100 -200.18025 -200.18025 0.020291851 0.018363151 0.013416187 0.029096215 -200.18025 0 1121200 -200.18025 -200.18025 -0.0012497779 -0.0026334007 -0.001611357 0.00049542387 -200.18025 0 1121300 -200.18025 -200.18025 -0.0024346156 -0.0044011276 -0.0066229674 0.0037202482 -200.18025 0 1121400 -200.18025 -200.18025 0.0040411763 0.012408606 0.0097741052 -0.010059182 -200.18025 0 1121500 -200.18025 -200.18025 4.6028711e-06 3.8899806e-06 5.9572224e-06 3.9614105e-06 -200.18025 0 1121600 -200.18025 -200.18025 3.083603e-09 1.0201563e-07 8.0692293e-09 -1.0083405e-07 -200.18025 0 1121700 -200.18025 -200.18025 -7.421843e-10 -6.2689508e-10 1.8419505e-09 -3.4416083e-09 -200.18025 0 1121725 -200.18025 -200.18025 4.0263089e-10 2.3114154e-09 1.4167849e-09 -2.5203077e-09 -200.18025 0 Loop time of 11.6131 on 1 procs for 1089 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.177302866 -200.180249401 -200.180249401 Force two-norm initial, final = 0.664527 1.53408e-11 Force max component initial, final = 0.613832 1.02169e-11 Final line search alpha, max atom move = 1 1.02169e-11 Iterations, force evaluations = 1089 2178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.78 | 10.78 | 10.78 | 0.0 | 92.83 Neigh | 0.23205 | 0.23205 | 0.23205 | 0.0 | 2.00 Comm | 0.19172 | 0.19172 | 0.19172 | 0.0 | 1.65 Output | 0.00063825 | 0.00063825 | 0.00063825 | 0.0 | 0.01 Modify | 0.0022013 | 0.0022013 | 0.0022013 | 0.0 | 0.02 Other | | 0.4066 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74818 ave 74818 max 74818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74818 Ave neighs/atom = 644.983 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 : 1121725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121725 -200.10964 -200.10964 24.268713 -51.620817 -13.66183 138.08879 -200.10964 0 1121800 -200.11192 -200.11192 -2.0182867 -5.44549 -4.8389748 4.2296047 -200.11192 0 1121900 -200.11205 -200.11205 -0.55668527 -2.3757436 0.021962304 0.68372549 -200.11205 0 1122000 -200.11205 -200.11205 0.69916534 1.2982535 0.94383158 -0.14458906 -200.11205 0 1122100 -200.11206 -200.11206 0.020029939 -0.019204433 -0.041512836 0.12080709 -200.11206 0 1122200 -200.11206 -200.11206 0.045341784 -0.075231223 0.098383767 0.11287281 -200.11206 0 1122300 -200.11206 -200.11206 0.016053122 0.025819626 -0.0042048887 0.026544629 -200.11206 0 1122400 -200.11206 -200.11206 0.039104304 -0.0074490853 0.077101598 0.047660398 -200.11206 0 1122500 -200.11206 -200.11206 -0.029925365 -0.024787149 -0.027648339 -0.037340608 -200.11206 0 1122593 -200.11206 -200.11206 -0.0090636408 -0.0037488424 -0.013536937 -0.0099051433 -200.11206 0 Loop time of 9.4846 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 = -200.109641162 -200.112056006 -200.112056006 Force two-norm initial, final = 0.609611 7.02985e-05 Force max component initial, final = 0.560065 5.49146e-05 Final line search alpha, max atom move = 1 5.49146e-05 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4086 | 8.4086 | 8.4086 | 0.0 | 88.66 Neigh | 0.48819 | 0.48819 | 0.48819 | 0.0 | 5.15 Comm | 0.17276 | 0.17276 | 0.17276 | 0.0 | 1.82 Output | 0.00047064 | 0.00047064 | 0.00047064 | 0.0 | 0.00 Modify | 0.0017533 | 0.0017533 | 0.0017533 | 0.0 | 0.02 Other | | 0.4128 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74742 ave 74742 max 74742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74742 Ave neighs/atom = 644.328 Neighbor list builds = 163 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1122593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122593 -200.05087 -200.05087 21.11722 -47.362067 -10.280182 120.99391 -200.05087 0 1122600 -200.0521 -200.0521 -8.3043684 -13.045719 8.4721917 -20.339578 -200.0521 0 1122700 -200.05269 -200.05269 0.26783365 0.490789 0.60423235 -0.29152041 -200.05269 0 1122800 -200.0527 -200.0527 0.029853386 0.019427696 0.036745015 0.033387448 -200.0527 0 1122900 -200.0527 -200.0527 0.022892479 0.025307241 0.027754433 0.015615763 -200.0527 0 1123000 -200.0527 -200.0527 -0.00056575068 -0.0027639427 -6.7182296e-05 0.001133873 -200.0527 0 1123100 -200.0527 -200.0527 0.00019519263 0.00022534561 7.8436768e-05 0.00028179552 -200.0527 0 1123200 -200.0527 -200.0527 9.5148638e-05 -0.00017365086 0.0012378301 -0.00077873332 -200.0527 0 1123254 -200.0527 -200.0527 1.6985722e-05 7.9378887e-05 3.7186221e-06 -3.2140344e-05 -200.0527 0 Loop time of 7.15085 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 = -200.050874734 -200.052700714 -200.052700714 Force two-norm initial, final = 0.536632 3.68522e-07 Force max component initial, final = 0.490859 3.22172e-07 Final line search alpha, max atom move = 1 3.22172e-07 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.476 | 6.476 | 6.476 | 0.0 | 90.56 Neigh | 0.24473 | 0.24473 | 0.24473 | 0.0 | 3.42 Comm | 0.10548 | 0.10548 | 0.10548 | 0.0 | 1.48 Output | 0.00042129 | 0.00042129 | 0.00042129 | 0.0 | 0.01 Modify | 0.001375 | 0.001375 | 0.001375 | 0.0 | 0.02 Other | | 0.3228 | | | 4.51 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: 74718 ave 74718 max 74718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74718 Ave neighs/atom = 644.121 Neighbor list builds = 90 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1123254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123254 -200.00234 -200.00234 17.406648 -40.738826 -7.6421793 100.60095 -200.00234 0 1123300 -200.00351 -200.00351 -2.3611337 -8.7964222 1.8083573 -0.095336242 -200.00351 0 1123400 -200.00359 -200.00359 -0.30235163 -1.2173821 0.31710055 -0.0067733616 -200.00359 0 1123500 -200.00359 -200.00359 -0.040978246 -0.092008247 0.039796758 -0.070723249 -200.00359 0 1123600 -200.00359 -200.00359 0.0686957 0.12279056 0.067821433 0.015475111 -200.00359 0 1123700 -200.00359 -200.00359 -0.063259837 -0.073187736 -0.04142846 -0.075163315 -200.00359 0 1123758 -200.00359 -200.00359 0.00064689288 0.0012681695 0.0015694822 -0.00089697304 -200.00359 0 Loop time of 5.48721 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 = -200.00233861 -200.003589842 -200.003589842 Force two-norm initial, final = 0.447944 1.53793e-05 Force max component initial, final = 0.40822 6.36957e-06 Final line search alpha, max atom move = 1 6.36957e-06 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9621 | 4.9621 | 4.9621 | 0.0 | 90.43 Neigh | 0.18254 | 0.18254 | 0.18254 | 0.0 | 3.33 Comm | 0.11912 | 0.11912 | 0.11912 | 0.0 | 2.17 Output | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 0.01 Modify | 0.0010273 | 0.0010273 | 0.0010273 | 0.0 | 0.02 Other | | 0.2222 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74654 ave 74654 max 74654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74654 Ave neighs/atom = 643.569 Neighbor list builds = 70 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1123758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123758 -199.96499 -199.96499 13.616726 -31.906747 -5.149522 77.906447 -199.96499 0 1123800 -199.9657 -199.9657 -1.9769517 -5.5722572 0.084089806 -0.44268777 -199.9657 0 1123900 -199.96573 -199.96573 -0.37240437 -0.45590986 -0.24669864 -0.41460461 -199.96573 0 1124000 -199.96573 -199.96573 0.017330139 0.05734096 0.045918881 -0.051269424 -199.96573 0 1124100 -199.96573 -199.96573 0.059554686 -0.19024229 0.35810314 0.010803205 -199.96573 0 1124200 -199.96573 -199.96573 -0.01840282 0.0059180743 0.0057318626 -0.066858396 -199.96573 0 1124300 -199.96573 -199.96573 0.00041355654 -0.033836973 -0.020982906 0.056060549 -199.96573 0 1124400 -199.96573 -199.96573 0.015573401 0.018213655 0.039200707 -0.010694159 -199.96573 0 1124500 -199.96573 -199.96573 -0.026175013 -0.037833064 -0.011018156 -0.029673818 -199.96573 0 1124522 -199.96573 -199.96573 -0.0053948279 -0.0099765395 -0.0020206419 -0.0041873022 -199.96573 0 Loop time of 8.10623 on 1 procs for 764 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -199.964987294 -199.965731754 -199.965731754 Force two-norm initial, final = 0.347248 4.57222e-05 Force max component initial, final = 0.316193 4.05025e-05 Final line search alpha, max atom move = 1 4.05025e-05 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5386 | 7.5386 | 7.5386 | 0.0 | 93.00 Neigh | 0.11762 | 0.11762 | 0.11762 | 0.0 | 1.45 Comm | 0.14395 | 0.14395 | 0.14395 | 0.0 | 1.78 Output | 0.00048995 | 0.00048995 | 0.00048995 | 0.0 | 0.01 Modify | 0.0015817 | 0.0015817 | 0.0015817 | 0.0 | 0.02 Other | | 0.304 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74602 ave 74602 max 74602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74602 Ave neighs/atom = 643.121 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 : 1124522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124522 -199.93945 -199.93945 9.2954641 -22.149282 -3.4244213 53.460096 -199.93945 0 1124600 -199.9398 -199.9398 0.24340345 -0.56631723 0.20390612 1.0926215 -199.9398 0 1124700 -199.9398 -199.9398 0.033176388 0.00082776675 0.19683113 -0.098129735 -199.9398 0 1124800 -199.93981 -199.93981 -0.039108557 0.20644859 -0.12597887 -0.19779539 -199.93981 0 1124900 -199.93981 -199.93981 -0.05474781 -0.043534445 -0.10353897 -0.017170011 -199.93981 0 1125000 -199.93981 -199.93981 0.001672958 -0.032973781 0.046220149 -0.0082274947 -199.93981 0 1125100 -199.93981 -199.93981 0.027738175 -0.012291101 0.030911685 0.064593941 -199.93981 0 1125200 -199.93981 -199.93981 0.00844468 0.013195648 0.011739737 0.00039865466 -199.93981 0 1125233 -199.93981 -199.93981 0.0038309941 0.0061203056 0.0055477237 -0.00017504697 -199.93981 0 Loop time of 7.58521 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 = -199.939454098 -199.939805552 -199.939805552 Force two-norm initial, final = 0.23867 3.87112e-05 Force max component initial, final = 0.217007 2.48486e-05 Final line search alpha, max atom move = 1 2.48486e-05 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0603 | 7.0603 | 7.0603 | 0.0 | 93.08 Neigh | 0.16032 | 0.16032 | 0.16032 | 0.0 | 2.11 Comm | 0.10742 | 0.10742 | 0.10742 | 0.0 | 1.42 Output | 0.00046802 | 0.00046802 | 0.00046802 | 0.0 | 0.01 Modify | 0.0014338 | 0.0014338 | 0.0014338 | 0.0 | 0.02 Other | | 0.2553 | | | 3.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74614 ave 74614 max 74614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74614 Ave neighs/atom = 643.224 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1125233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125233 -199.92614 -199.92614 4.7804279 -11.765465 -1.6163416 27.72309 -199.92614 0 1125300 -199.92623 -199.92623 0.56665578 0.76593563 0.021239094 0.91279261 -199.92623 0 1125400 -199.92624 -199.92624 0.11272897 0.11562805 0.095425684 0.12713318 -199.92624 0 1125500 -199.92624 -199.92624 -0.08180994 -0.091235783 -0.078388136 -0.075805899 -199.92624 0 1125600 -199.92624 -199.92624 -0.041821752 -0.085068206 -0.081922912 0.041525862 -199.92624 0 1125700 -199.92624 -199.92624 0.0036885091 0.011011271 0.0067838901 -0.0067296344 -199.92624 0 1125800 -199.92624 -199.92624 -0.023317147 -0.023499527 -0.014325588 -0.032126327 -199.92624 0 1125900 -199.92624 -199.92624 0.0032797445 0.0029835884 0.0014992239 0.0053564212 -199.92624 0 1125939 -199.92624 -199.92624 -9.6880063e-07 3.3637574e-06 -3.172503e-06 -3.0976563e-06 -199.92624 0 Loop time of 7.41003 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -199.926136227 -199.926236308 -199.926236308 Force two-norm initial, final = 0.12428 1.24017e-06 Force max component initial, final = 0.112546 2.87579e-07 Final line search alpha, max atom move = 0.5 1.4379e-07 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.981 | 6.981 | 6.981 | 0.0 | 94.21 Neigh | 0.047089 | 0.047089 | 0.047089 | 0.0 | 0.64 Comm | 0.093051 | 0.093051 | 0.093051 | 0.0 | 1.26 Output | 0.00041199 | 0.00041199 | 0.00041199 | 0.0 | 0.01 Modify | 0.0014439 | 0.0014439 | 0.0014439 | 0.0 | 0.02 Other | | 0.287 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74594 ave 74594 max 74594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74594 Ave neighs/atom = 643.052 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 : 1125939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125939 -199.92522 -199.92522 0.35739884 -0.99980686 0.10014229 1.9718611 -199.92522 0 1126000 -199.92523 -199.92523 0.021220051 -0.036580307 0.025923589 0.07431687 -199.92523 0 1126100 -199.92523 -199.92523 0.0034295663 0.018036897 0.013677444 -0.021425642 -199.92523 0 1126200 -199.92523 -199.92523 -0.038316078 -0.098148418 -0.014464615 -0.0023352023 -199.92523 0 1126300 -199.92523 -199.92523 -0.0074090447 -0.010309143 -0.014708321 0.0027903303 -199.92523 0 1126400 -199.92523 -199.92523 0.00025587791 0.0021270447 -5.3076477e-05 -0.0013063345 -199.92523 0 1126500 -199.92523 -199.92523 -0.00065693463 -0.00031749602 -0.00051349865 -0.0011398092 -199.92523 0 1126600 -199.92523 -199.92523 -0.00019920952 -0.0017115843 -0.00049601036 0.0016099661 -199.92523 0 1126700 -199.92523 -199.92523 -0.00036295305 -0.0013970613 0.0010364702 -0.00072826808 -199.92523 0 1126800 -199.92523 -199.92523 -0.00094871366 -0.0011811487 -0.00025919607 -0.0014057962 -199.92523 0 1126900 -199.92523 -199.92523 -0.00057992446 -0.00029794223 -0.00074653547 -0.00069529567 -199.92523 0 1127000 -199.92523 -199.92523 -9.547254e-05 -0.00037346325 6.3924144e-05 2.3121485e-05 -199.92523 0 1127100 -199.92523 -199.92523 -1.8323818e-06 1.5504416e-06 -3.879341e-06 -3.1682459e-06 -199.92523 0 1127200 -199.92523 -199.92523 3.3154867e-09 2.5261822e-08 4.6478576e-10 -1.5780148e-08 -199.92523 0 1127300 -199.92523 -199.92523 -3.1148562e-09 -3.0317604e-09 -3.0259787e-09 -3.2868295e-09 -199.92523 0 1127347 -199.92523 -199.92523 -6.4307378e-10 -2.8223013e-10 -7.5715745e-10 -8.8983377e-10 -199.92523 0 Loop time of 14.6133 on 1 procs for 1408 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -199.925221746 -199.925228834 -199.925228834 Force two-norm initial, final = 0.0105835 8.59114e-12 Force max component initial, final = 0.00800554 3.61262e-12 Final line search alpha, max atom move = 1 3.61262e-12 Iterations, force evaluations = 1408 2813 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.77 | 13.77 | 13.77 | 0.0 | 94.23 Neigh | 0.011672 | 0.011672 | 0.011672 | 0.0 | 0.08 Comm | 0.22156 | 0.22156 | 0.22156 | 0.0 | 1.52 Output | 0.00080395 | 0.00080395 | 0.00080395 | 0.0 | 0.01 Modify | 0.011041 | 0.011041 | 0.011041 | 0.0 | 0.08 Other | | 0.5987 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74590 ave 74590 max 74590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74590 Ave neighs/atom = 643.017 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 : 1127347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127347 -199.93672 -199.93672 -4.0178311 9.8317893 1.4968395 -23.382122 -199.93672 0 1127400 -199.93679 -199.93679 0.25634976 0.29382983 0.49652131 -0.02130186 -199.93679 0 1127500 -199.93679 -199.93679 0.76203964 0.768493 0.54509307 0.97253285 -199.93679 0 1127600 -199.93679 -199.93679 -0.05404798 -0.06567575 -0.19356173 0.09709354 -199.93679 0 1127700 -199.93679 -199.93679 0.08700556 0.12420643 0.25992179 -0.12311154 -199.93679 0 1127800 -199.9368 -199.9368 -0.0064626212 -0.054765748 -0.011878869 0.047256752 -199.9368 0 1127900 -199.9368 -199.9368 -0.031485161 -0.033709977 -0.075718242 0.014972736 -199.9368 0 1128000 -199.9368 -199.9368 -0.03614857 -0.0062906805 -0.034907577 -0.067247451 -199.9368 0 1128100 -199.9368 -199.9368 -0.00092777184 -0.0012556781 -0.00086136092 -0.00066627653 -199.9368 0 1128200 -199.9368 -199.9368 -2.0354007e-06 4.8750598e-05 -1.1816922e-05 -4.3039878e-05 -199.9368 0 1128300 -199.9368 -199.9368 -2.1446933e-06 -1.2801809e-06 -1.0713487e-06 -4.0825504e-06 -199.9368 0 1128400 -199.9368 -199.9368 -8.7151408e-09 -1.1630178e-08 7.5291608e-10 -1.526816e-08 -199.9368 0 1128500 -199.9368 -199.9368 -9.0666761e-09 -2.2894518e-08 -2.0593692e-09 -2.2461412e-09 -199.9368 0 1128600 -199.9368 -199.9368 1.008549e-09 -6.9213378e-10 1.3748751e-09 2.3429057e-09 -199.9368 0 1128603 -199.9368 -199.9368 3.5924002e-10 5.2620911e-10 -3.3064785e-10 8.8215881e-10 -199.9368 0 Loop time of 13.1749 on 1 procs for 1256 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -199.936721276 -199.936795049 -199.936795049 Force two-norm initial, final = 0.104736 4.93173e-12 Force max component initial, final = 0.0949292 3.58156e-12 Final line search alpha, max atom move = 1 3.58156e-12 Iterations, force evaluations = 1256 2512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.249 | 12.249 | 12.249 | 0.0 | 92.98 Neigh | 0.13086 | 0.13086 | 0.13086 | 0.0 | 0.99 Comm | 0.25463 | 0.25463 | 0.25463 | 0.0 | 1.93 Output | 0.00074935 | 0.00074935 | 0.00074935 | 0.0 | 0.01 Modify | 0.0025494 | 0.0025494 | 0.0025494 | 0.0 | 0.02 Other | | 0.5366 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74626 ave 74626 max 74626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74626 Ave neighs/atom = 643.328 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 : 1128603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128603 -199.96048 -199.96048 -8.220539 20.062484 3.3235585 -48.04766 -199.96048 0 1128700 -199.96076 -199.96076 -1.4316338 -2.4031556 -1.3163668 -0.57537908 -199.96076 0 1128800 -199.96077 -199.96077 -0.20467218 -1.1457235 -0.15982305 0.69153 -199.96077 0 1128900 -199.96077 -199.96077 -0.0056539512 0.025738729 -0.0040249356 -0.038675647 -199.96077 0 1129000 -199.96077 -199.96077 -0.022373585 -0.023904392 -0.051468974 0.0082526104 -199.96077 0 1129100 -199.96077 -199.96077 -0.011406002 -0.062544582 -0.0074381128 0.035764689 -199.96077 0 1129200 -199.96077 -199.96077 -0.035722347 -0.034678379 -0.046342948 -0.026145715 -199.96077 0 1129300 -199.96077 -199.96077 -0.020817366 -0.057786915 -0.016719081 0.012053898 -199.96077 0 1129400 -199.96077 -199.96077 0.0039974532 -0.0006807196 -0.0067332168 0.019406296 -199.96077 0 1129500 -199.96077 -199.96077 0.0036486632 0.006042605 0.0062909458 -0.0013875612 -199.96077 0 1129600 -199.96077 -199.96077 0.0054043418 0.0075105107 0.0082056801 0.00049683462 -199.96077 0 1129700 -199.96077 -199.96077 0.0013325387 0.0011518079 0.0015473883 0.0012984198 -199.96077 0 1129800 -199.96077 -199.96077 -0.0011590528 -0.0012650069 -0.0010759306 -0.0011362208 -199.96077 0 1129842 -199.96077 -199.96077 -0.00027546605 -0.00015644194 -0.00015931532 -0.0005106409 -199.96077 0 Loop time of 13.2558 on 1 procs for 1239 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -199.960476343 -199.960770854 -199.960770854 Force two-norm initial, final = 0.214854 2.68614e-06 Force max component initial, final = 0.19506 2.07316e-06 Final line search alpha, max atom move = 1 2.07316e-06 Iterations, force evaluations = 1239 2478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.218 | 12.218 | 12.218 | 0.0 | 92.17 Neigh | 0.29226 | 0.29226 | 0.29226 | 0.0 | 2.20 Comm | 0.18548 | 0.18548 | 0.18548 | 0.0 | 1.40 Output | 0.00071716 | 0.00071716 | 0.00071716 | 0.0 | 0.01 Modify | 0.0025458 | 0.0025458 | 0.0025458 | 0.0 | 0.02 Other | | 0.5567 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74638 ave 74638 max 74638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74638 Ave neighs/atom = 643.431 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 : 1129842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129842 -199.99611 -199.99611 -12.560668 29.24094 4.81131 -71.734253 -199.99611 0 1129900 -199.99673 -199.99673 0.58188943 1.9898986 0.016714601 -0.26094489 -199.99673 0 1130000 -199.99675 -199.99675 -0.76228561 -0.98847245 -0.8392703 -0.45911408 -199.99675 0 1130100 -199.99675 -199.99675 -0.38029978 -0.28937203 0.0023883885 -0.8539157 -199.99675 0 1130200 -199.99677 -199.99677 0.0099859254 -0.0028843797 -0.10077544 0.13361759 -199.99677 0 1130300 -199.99677 -199.99677 -0.047024713 -0.0098008776 -0.098167405 -0.033105856 -199.99677 0 1130400 -199.99677 -199.99677 0.015983764 0.0087489307 0.026600414 0.012601948 -199.99677 0 1130500 -199.99677 -199.99677 -0.00041746966 0.0045166936 -0.0022261917 -0.0035429109 -199.99677 0 1130600 -199.99677 -199.99677 2.5779619e-05 2.2428917e-05 -9.4848897e-05 0.00014975884 -199.99677 0 1130700 -199.99677 -199.99677 3.7011849e-08 7.0658013e-08 2.6057476e-08 1.4320059e-08 -199.99677 0 1130800 -199.99677 -199.99677 6.4892588e-09 -2.1591147e-08 3.2970832e-08 8.0880915e-09 -199.99677 0 1130900 -199.99677 -199.99677 -1.4109151e-10 4.9709861e-11 3.1618476e-12 -4.7614624e-10 -199.99677 0 1130968 -199.99677 -199.99677 2.6241733e-11 4.518465e-10 -1.2422736e-10 -2.4889394e-10 -199.99677 0 Loop time of 11.9056 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 = -199.996109397 -199.99676575 -199.99676575 Force two-norm initial, final = 0.319552 2.75498e-12 Force max component initial, final = 0.291192 1.8337e-12 Final line search alpha, max atom move = 1 1.8337e-12 Iterations, force evaluations = 1126 2252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.055 | 11.055 | 11.055 | 0.0 | 92.85 Neigh | 0.16278 | 0.16278 | 0.16278 | 0.0 | 1.37 Comm | 0.19927 | 0.19927 | 0.19927 | 0.0 | 1.67 Output | 0.00067067 | 0.00067067 | 0.00067067 | 0.0 | 0.01 Modify | 0.0023203 | 0.0023203 | 0.0023203 | 0.0 | 0.02 Other | | 0.4856 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74650 ave 74650 max 74650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74650 Ave neighs/atom = 643.534 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 : 1130968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130968 -200.04303 -200.04303 -16.309604 37.492331 6.823259 -93.244402 -200.04303 0 1131000 -200.04404 -200.04404 1.2000944 -0.3171197 2.5707715 1.3466314 -200.04404 0 1131100 -200.04413 -200.04413 4.4449449 0.19033492 7.7054777 5.4390223 -200.04413 0 1131200 -200.04415 -200.04415 0.042690707 -0.014518845 0.014678416 0.12791255 -200.04415 0 1131300 -200.04415 -200.04415 -0.11998887 -0.12877536 -0.16559879 -0.06559247 -200.04415 0 1131400 -200.04415 -200.04415 0.012215672 0.0027287198 0.0396298 -0.0057115035 -200.04415 0 1131500 -200.04415 -200.04415 -0.014687533 -0.044233983 0.045976261 -0.045804878 -200.04415 0 1131600 -200.04415 -200.04415 0.003844654 0.0052584107 0.00028913458 0.0059864168 -200.04415 0 1131700 -200.04415 -200.04415 0.00017943522 0.00018058397 0.00017717884 0.00018054284 -200.04415 0 1131799 -200.04415 -200.04415 1.4092069e-06 9.3898443e-07 1.4237375e-06 1.8648987e-06 -200.04415 0 Loop time of 9.08109 on 1 procs for 831 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.043028553 -200.044153292 -200.044153292 Force two-norm initial, final = 0.414718 1.19043e-08 Force max component initial, final = 0.378455 7.56995e-09 Final line search alpha, max atom move = 1 7.56995e-09 Iterations, force evaluations = 831 1661 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.131 | 8.131 | 8.131 | 0.0 | 89.54 Neigh | 0.37298 | 0.37298 | 0.37298 | 0.0 | 4.11 Comm | 0.16246 | 0.16246 | 0.16246 | 0.0 | 1.79 Output | 0.00045037 | 0.00045037 | 0.00045037 | 0.0 | 0.00 Modify | 0.0017152 | 0.0017152 | 0.0017152 | 0.0 | 0.02 Other | | 0.4125 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74758 ave 74758 max 74758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74758 Ave neighs/atom = 644.466 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 : 1131799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131799 -200.10031 -200.10031 -19.542498 44.001736 9.4845193 -112.11375 -200.10031 0 1131800 -200.10044 -200.10044 11.589677 17.410136 6.5946956 10.7642 -200.10044 0 1131900 -200.10195 -200.10195 3.3399057 4.9839461 4.2294783 0.80629267 -200.10195 0 1132000 -200.10197 -200.10197 -0.23474584 -0.45306529 -0.0080806011 -0.24309163 -200.10197 0 1132100 -200.10197 -200.10197 -0.16095748 -0.01416962 0.085963131 -0.55466595 -200.10197 0 1132200 -200.10197 -200.10197 0.015540098 0.0041392167 0.031379014 0.011102063 -200.10197 0 1132300 -200.10197 -200.10197 -0.02027302 -0.026011992 0.012139045 -0.046946113 -200.10197 0 1132400 -200.10197 -200.10197 0.0077944561 0.0038097715 -0.003189649 0.022763246 -200.10197 0 1132500 -200.10197 -200.10197 0.025491184 0.026633715 0.022300894 0.027538944 -200.10197 0 1132600 -200.10197 -200.10197 -0.0028578871 0.0062952612 -0.0073439512 -0.0075249714 -200.10197 0 1132700 -200.10197 -200.10197 0.0057765348 0.0152543 0.0036072406 -0.0015319366 -200.10197 0 1132800 -200.10197 -200.10197 -0.0015348105 0.003114006 -0.0061751561 -0.0015432815 -200.10197 0 1132900 -200.10197 -200.10197 0.00098188071 -0.0037925685 0.00256553 0.0041726807 -200.10197 0 1133000 -200.10197 -200.10197 0.002353676 0.0024514299 0.00381961 0.00078998812 -200.10197 0 1133100 -200.10197 -200.10197 -7.1101462e-05 0.00013745472 -0.00097190358 0.00062114447 -200.10197 0 1133200 -200.10197 -200.10197 -8.6627991e-05 0.00036120059 -0.00033628741 -0.00028479716 -200.10197 0 1133300 -200.10197 -200.10197 0.00013622949 -3.7241364e-05 4.831619e-05 0.00039761363 -200.10197 0 1133400 -200.10197 -200.10197 -1.2211165e-05 -2.5595195e-05 -3.3069678e-05 2.2031379e-05 -200.10197 0 1133434 -200.10197 -200.10197 -2.7744177e-08 -1.0248971e-07 2.4012913e-08 -4.7557313e-09 -200.10197 0 Loop time of 17.3731 on 1 procs for 1635 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.100306282 -200.101969971 -200.101969971 Force two-norm initial, final = 0.497415 6.21742e-08 Force max component initial, final = 0.454955 1.34766e-08 Final line search alpha, max atom move = 0.5 6.7383e-09 Iterations, force evaluations = 1635 3269 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.093 | 16.093 | 16.093 | 0.0 | 92.63 Neigh | 0.3202 | 0.3202 | 0.3202 | 0.0 | 1.84 Comm | 0.30572 | 0.30572 | 0.30572 | 0.0 | 1.76 Output | 0.00099421 | 0.00099421 | 0.00099421 | 0.0 | 0.01 Modify | 0.0033443 | 0.0033443 | 0.0033443 | 0.0 | 0.02 Other | | 0.6501 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74766 ave 74766 max 74766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74766 Ave neighs/atom = 644.534 Neighbor list builds = 110 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 : 1133434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133434 -200.16666 -200.16666 -22.421918 48.163269 12.543772 -127.97279 -200.16666 0 1133500 -200.16879 -200.16879 0.44761921 -0.065108025 0.24447041 1.1634952 -200.16879 0 1133600 -200.16887 -200.16887 -0.29199622 0.15508868 -1.7773204 0.7462431 -200.16887 0 1133700 -200.16888 -200.16888 1.0380181 0.840297 0.98175745 1.2919999 -200.16888 0 1133800 -200.16888 -200.16888 -0.0094687872 -0.38527771 0.1871582 0.16971315 -200.16888 0 1133900 -200.16888 -200.16888 -0.0027872146 -6.4634786e-05 -0.015988657 0.0076916483 -200.16888 0 1134000 -200.16888 -200.16888 0.03382228 0.0076782493 0.045750002 0.04803859 -200.16888 0 1134100 -200.16888 -200.16888 -5.7651904e-05 1.7839725e-05 0.00012927195 -0.00032006739 -200.16888 0 1134189 -200.16888 -200.16888 2.4488839e-05 2.2887211e-05 2.796789e-05 2.2611414e-05 -200.16888 0 Loop time of 8.24523 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 = linesearch alpha is zero Energy initial, next-to-last, final = -200.166661138 -200.168877752 -200.168877752 Force two-norm initial, final = 0.565371 6.43595e-07 Force max component initial, final = 0.519194 1.3365e-07 Final line search alpha, max atom move = 0.5 6.6825e-08 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3996 | 7.3996 | 7.3996 | 0.0 | 89.74 Neigh | 0.38262 | 0.38262 | 0.38262 | 0.0 | 4.64 Comm | 0.15298 | 0.15298 | 0.15298 | 0.0 | 1.86 Output | 0.00040841 | 0.00040841 | 0.00040841 | 0.0 | 0.00 Modify | 0.0015402 | 0.0015402 | 0.0015402 | 0.0 | 0.02 Other | | 0.3081 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74878 ave 74878 max 74878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74878 Ave neighs/atom = 645.5 Neighbor list builds = 130 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 : 1134189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134189 -200.24035 -200.24035 -24.936578 49.414044 15.90646 -140.13024 -200.24035 0 1134200 -200.24241 -200.24241 19.370989 5.3430012 51.221294 1.5486727 -200.24241 0 1134300 -200.243 -200.243 -1.7703269 -1.7247534 0.90657442 -4.4928017 -200.243 0 1134400 -200.24305 -200.24305 0.32915341 -1.3114947 -2.2260508 4.5250057 -200.24305 0 1134500 -200.24307 -200.24307 -1.0911113 -1.4693489 -0.77223336 -1.0317517 -200.24307 0 1134600 -200.24307 -200.24307 -0.10119309 0.0072863493 -0.15544971 -0.15541589 -200.24307 0 1134700 -200.24307 -200.24307 -0.069885005 0.04302016 -0.24474333 -0.0079318491 -200.24307 0 1134800 -200.24307 -200.24307 -0.11532732 -0.21085178 0.13621625 -0.27134642 -200.24307 0 1134900 -200.24307 -200.24307 0.12562109 0.11332254 0.55168598 -0.28814525 -200.24307 0 1135000 -200.24307 -200.24307 -0.03293418 -0.13882893 0.026947903 0.013078485 -200.24307 0 1135100 -200.24307 -200.24307 -0.024697443 -0.027784659 0.0061145769 -0.052422246 -200.24307 0 1135200 -200.24307 -200.24307 0.0020272254 -0.01312526 0.0019679233 0.017239013 -200.24307 0 1135300 -200.24307 -200.24307 3.8985273e-05 -6.8254599e-05 0.00014190785 4.3302569e-05 -200.24307 0 1135400 -200.24307 -200.24307 -5.4376575e-07 4.375081e-07 -5.3832599e-07 -1.5304794e-06 -200.24307 0 1135500 -200.24307 -200.24307 1.8743893e-07 7.6130502e-08 2.5901731e-07 2.2716899e-07 -200.24307 0 1135600 -200.24307 -200.24307 2.1694155e-09 1.4094968e-09 9.6565344e-10 4.1330961e-09 -200.24307 0 1135696 -200.24307 -200.24307 1.4465382e-09 7.6496432e-10 1.9747733e-09 1.5998768e-09 -200.24307 0 Loop time of 16.7966 on 1 procs for 1507 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.240351557 -200.243073087 -200.243073087 Force two-norm initial, final = 0.61534 1.12024e-11 Force max component initial, final = 0.568372 8.00791e-12 Final line search alpha, max atom move = 1 8.00791e-12 Iterations, force evaluations = 1507 3013 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.824 | 14.824 | 14.824 | 0.0 | 88.26 Neigh | 1.0255 | 1.0255 | 1.0255 | 0.0 | 6.11 Comm | 0.30957 | 0.30957 | 0.30957 | 0.0 | 1.84 Output | 0.00087476 | 0.00087476 | 0.00087476 | 0.0 | 0.01 Modify | 0.011288 | 0.011288 | 0.011288 | 0.0 | 0.07 Other | | 0.6251 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74946 ave 74946 max 74946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74946 Ave neighs/atom = 646.086 Neighbor list builds = 356 Dangerous builds = 265 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1135696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135696 -200.3191 -200.3191 -25.891865 48.407294 20.387052 -146.46994 -200.3191 0 1135700 -200.32085 -200.32085 89.68698 105.57544 112.86281 50.622693 -200.32085 0 1135800 -200.3221 -200.3221 0.1802708 11.40745 -9.5153111 -1.3513261 -200.3221 0 1135900 -200.32217 -200.32217 -0.82904803 -0.6468973 0.46423819 -2.304485 -200.32217 0 1136000 -200.32218 -200.32218 0.42217033 0.070264737 0.42114031 0.77510594 -200.32218 0 1136100 -200.32218 -200.32218 -0.051207902 -0.11434353 -0.055879894 0.016599719 -200.32218 0 1136200 -200.32218 -200.32218 0.067407827 0.092857449 0.05985379 0.049512242 -200.32218 0 1136300 -200.32218 -200.32218 -0.0058908592 -0.0085683034 -0.0091405354 3.6261195e-05 -200.32218 0 1136343 -200.32218 -200.32218 -8.3022646e-05 -0.00018016303 -0.00083126191 0.000762357 -200.32218 0 Loop time of 7.46093 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 = -200.319098567 -200.322178984 -200.322178984 Force two-norm initial, final = 0.640864 7.212e-06 Force max component initial, final = 0.59392 3.36982e-06 Final line search alpha, max atom move = 1 3.36982e-06 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3754 | 6.3754 | 6.3754 | 0.0 | 85.45 Neigh | 0.6915 | 0.6915 | 0.6915 | 0.0 | 9.27 Comm | 0.13765 | 0.13765 | 0.13765 | 0.0 | 1.84 Output | 0.00043273 | 0.00043273 | 0.00043273 | 0.0 | 0.01 Modify | 0.0094926 | 0.0094926 | 0.0094926 | 0.0 | 0.13 Other | | 0.2465 | | | 3.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75018 ave 75018 max 75018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75018 Ave neighs/atom = 646.707 Neighbor list builds = 223 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1136343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136343 -200.39999 -200.39999 -26.65161 43.126001 25.358906 -148.43974 -200.39999 0 1136400 -200.40299 -200.40299 7.72694 7.790115 -9.7392265 25.129931 -200.40299 0 1136500 -200.4032 -200.4032 -0.50300473 -1.6324496 -0.41700682 0.54044226 -200.4032 0 1136600 -200.40323 -200.40323 0.021331108 0.0076137273 -0.72849033 0.78486993 -200.40323 0 1136700 -200.40323 -200.40323 -0.28004214 0.0047873506 -0.46916696 -0.37574682 -200.40323 0 1136800 -200.40323 -200.40323 -0.041780524 0.092060046 0.17832091 -0.39572253 -200.40323 0 1136900 -200.40323 -200.40323 0.0026328668 0.0074223526 -0.001866837 0.0023430847 -200.40323 0 1137000 -200.40323 -200.40323 0.00079054769 -0.0034772051 0.0040266342 0.001822214 -200.40323 0 1137022 -200.40323 -200.40323 0.0013479526 0.0015183652 0.0011602558 0.0013652368 -200.40323 0 Loop time of 7.50233 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 = -200.399993703 -200.403231834 -200.403231834 Force two-norm initial, final = 0.64519 9.83453e-06 Force max component initial, final = 0.601736 6.15172e-06 Final line search alpha, max atom move = 1 6.15172e-06 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6515 | 6.6515 | 6.6515 | 0.0 | 88.66 Neigh | 0.38227 | 0.38227 | 0.38227 | 0.0 | 5.10 Comm | 0.1452 | 0.1452 | 0.1452 | 0.0 | 1.94 Output | 0.00040174 | 0.00040174 | 0.00040174 | 0.0 | 0.01 Modify | 0.0014222 | 0.0014222 | 0.0014222 | 0.0 | 0.02 Other | | 0.3215 | | | 4.29 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: 74846 ave 74846 max 74846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74846 Ave neighs/atom = 645.224 Neighbor list builds = 125 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 : 1137022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137022 -200.47955 -200.47955 -25.652403 34.392 31.227894 -142.5771 -200.47955 0 1137100 -200.48256 -200.48256 3.9347375 6.3970227 3.3175241 2.0896657 -200.48256 0 1137200 -200.48266 -200.48266 0.22591329 -0.17497121 0.40179265 0.45091844 -200.48266 0 1137300 -200.48266 -200.48266 -0.51930782 -0.52121162 -0.52473467 -0.51197718 -200.48266 0 1137400 -200.48266 -200.48266 0.038048288 0.069468002 -0.049314285 0.093991148 -200.48266 0 1137500 -200.48266 -200.48266 -0.0049211752 0.1229782 0.033809545 -0.17155127 -200.48266 0 1137600 -200.48266 -200.48266 -0.17308431 -0.2418917 -0.080699074 -0.19666214 -200.48266 0 1137700 -200.48266 -200.48266 -0.01392039 -0.022455869 -0.057563043 0.038257741 -200.48266 0 1137790 -200.48266 -200.48266 0.00056506353 -0.0046798516 0.006696482 -0.00032143983 -200.48266 0 Loop time of 8.3582 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 = -200.479550737 -200.482663347 -200.482663347 Force two-norm initial, final = 0.617833 4.22713e-05 Force max component initial, final = 0.577808 2.71296e-05 Final line search alpha, max atom move = 1 2.71296e-05 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5845 | 7.5845 | 7.5845 | 0.0 | 90.74 Neigh | 0.30827 | 0.30827 | 0.30827 | 0.0 | 3.69 Comm | 0.1515 | 0.1515 | 0.1515 | 0.0 | 1.81 Output | 0.00040603 | 0.00040603 | 0.00040603 | 0.0 | 0.00 Modify | 0.0096998 | 0.0096998 | 0.0096998 | 0.0 | 0.12 Other | | 0.3038 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74818 ave 74818 max 74818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74818 Ave neighs/atom = 644.983 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 : 1137790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137790 -200.55385 -200.55385 -23.637026 22.227377 37.398858 -130.53731 -200.55385 0 1137800 -200.55585 -200.55585 9.9307881 11.468223 16.713819 1.6103231 -200.55585 0 1137900 -200.55648 -200.55648 -1.2066635 -2.2740985 -0.37354347 -0.97234841 -200.55648 0 1138000 -200.55654 -200.55654 -0.050299806 -0.44749187 0.24262796 0.05396449 -200.55654 0 1138100 -200.55654 -200.55654 -0.010359603 -0.0051994693 -0.13575283 0.10987349 -200.55654 0 1138200 -200.55654 -200.55654 0.021262539 0.026654735 0.02327785 0.013855033 -200.55654 0 1138300 -200.55654 -200.55654 0.040461385 0.075384417 0.012882797 0.03311694 -200.55654 0 1138397 -200.55654 -200.55654 -0.00024339286 -0.00063395243 -0.0011008675 0.0010046413 -200.55654 0 Loop time of 6.7444 on 1 procs for 607 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 = -200.55384602 -200.556544236 -200.556544236 Force two-norm initial, final = 0.566962 7.06853e-06 Force max component initial, final = 0.528876 4.45865e-06 Final line search alpha, max atom move = 1 4.45865e-06 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9297 | 5.9297 | 5.9297 | 0.0 | 87.92 Neigh | 0.3799 | 0.3799 | 0.3799 | 0.0 | 5.63 Comm | 0.1633 | 0.1633 | 0.1633 | 0.0 | 2.42 Output | 0.00037026 | 0.00037026 | 0.00037026 | 0.0 | 0.01 Modify | 0.0094292 | 0.0094292 | 0.0094292 | 0.0 | 0.14 Other | | 0.2617 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74838 ave 74838 max 74838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74838 Ave neighs/atom = 645.155 Neighbor list builds = 123 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 : 1138397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138397 -200.61885 -200.61885 -20.529763 6.9623612 43.709154 -112.2608 -200.61885 0 1138400 -200.61922 -200.61922 -8.7869121 80.676953 -89.799351 -17.238339 -200.61922 0 1138500 -200.62078 -200.62078 -0.17756354 -2.9102684 -4.4802218 6.8577995 -200.62078 0 1138600 -200.62087 -200.62087 2.0706808 0.59023243 1.8995847 3.7222251 -200.62087 0 1138700 -200.62091 -200.62091 -1.3305835 -1.6656485 -0.72494355 -1.6011586 -200.62091 0 1138800 -200.62091 -200.62091 -0.25192099 -0.35327392 -0.061814433 -0.34067461 -200.62091 0 1138900 -200.62091 -200.62091 -0.2466467 -0.3439103 -0.18727117 -0.20875861 -200.62091 0 1139000 -200.62091 -200.62091 -0.010200124 -0.02762627 -0.02485797 0.021883868 -200.62091 0 1139100 -200.62091 -200.62091 -0.021932578 0.004369588 -0.096804737 0.026637414 -200.62091 0 1139200 -200.62091 -200.62091 -0.0050784361 0.011380821 0.013478555 -0.040094684 -200.62091 0 1139300 -200.62091 -200.62091 0.013521457 0.0052699627 0.0039145801 0.031379829 -200.62091 0 1139400 -200.62091 -200.62091 0.025601391 0.031442452 0.017114066 0.028247655 -200.62091 0 1139500 -200.62091 -200.62091 -0.0012422143 -0.0021987678 -0.0039730208 0.0024451458 -200.62091 0 1139600 -200.62091 -200.62091 -0.00022967722 -0.00030456363 -0.00017676652 -0.00020770149 -200.62091 0 1139606 -200.62091 -200.62091 -0.00022365136 -0.00030765211 -0.0003922341 2.8932119e-05 -200.62091 0 Loop time of 13.8892 on 1 procs for 1209 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.618845035 -200.620910725 -200.620910725 Force two-norm initial, final = 0.496995 2.44687e-06 Force max component initial, final = 0.454723 1.58818e-06 Final line search alpha, max atom move = 1 1.58818e-06 Iterations, force evaluations = 1209 2418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.857 | 11.857 | 11.857 | 0.0 | 85.37 Neigh | 1.2483 | 1.2483 | 1.2483 | 0.0 | 8.99 Comm | 0.29441 | 0.29441 | 0.29441 | 0.0 | 2.12 Output | 0.00074816 | 0.00074816 | 0.00074816 | 0.0 | 0.01 Modify | 0.0025423 | 0.0025423 | 0.0025423 | 0.0 | 0.02 Other | | 0.4861 | | | 3.50 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: 74922 ave 74922 max 74922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74922 Ave neighs/atom = 645.879 Neighbor list builds = 406 Dangerous builds = 303 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1139606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139606 -200.67101 -200.67101 -16.30642 -10.43435 50.189816 -88.674725 -200.67101 0 1139700 -200.67229 -200.67229 1.6200566 1.2828442 2.6921372 0.88518849 -200.67229 0 1139800 -200.67233 -200.67233 -0.45378697 -2.1676427 -1.8416617 2.6479434 -200.67233 0 1139900 -200.67234 -200.67234 -0.43820174 -0.3739632 0.34194154 -1.2825836 -200.67234 0 1140000 -200.67235 -200.67235 0.52266673 -0.44523105 1.8628273 0.15040399 -200.67235 0 1140100 -200.67235 -200.67235 -0.00066400273 -0.016695649 -0.0049339141 0.019637555 -200.67235 0 1140200 -200.67235 -200.67235 -0.00026064091 0.022753719 0.0041380281 -0.027673669 -200.67235 0 1140297 -200.67235 -200.67235 -0.0080005461 -0.0077112606 -0.014455996 -0.0018343823 -200.67235 0 Loop time of 8.18885 on 1 procs for 691 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 = -200.671009619 -200.672353423 -200.672353423 Force two-norm initial, final = 0.421014 6.98798e-05 Force max component initial, final = 0.359115 5.85202e-05 Final line search alpha, max atom move = 1 5.85202e-05 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.764 | 6.764 | 6.764 | 0.0 | 82.60 Neigh | 0.93426 | 0.93426 | 0.93426 | 0.0 | 11.41 Comm | 0.2087 | 0.2087 | 0.2087 | 0.0 | 2.55 Output | 0.00035501 | 0.00035501 | 0.00035501 | 0.0 | 0.00 Modify | 0.0014188 | 0.0014188 | 0.0014188 | 0.0 | 0.02 Other | | 0.2801 | | | 3.42 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: 74962 ave 74962 max 74962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74962 Ave neighs/atom = 646.224 Neighbor list builds = 291 Dangerous builds = 195 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1140297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140297 -200.70788 -200.70788 -10.992532 -27.351353 56.076164 -61.702407 -200.70788 0 1140300 -200.70798 -200.70798 2.9151157 21.166324 -0.66059036 -11.760387 -200.70798 0 1140400 -200.70858 -200.70858 0.76560254 -0.66972392 0.99977125 1.9667603 -200.70858 0 1140500 -200.70858 -200.70858 -0.0049142529 0.078453813 -0.10007223 0.006875655 -200.70858 0 1140600 -200.70858 -200.70858 -0.1700647 -0.11398945 -0.089751494 -0.30645314 -200.70858 0 1140700 -200.70858 -200.70858 0.011179495 0.015232 0.018345434 -3.894834e-05 -200.70858 0 1140800 -200.70858 -200.70858 0.00025865396 0.00031955345 0.00066291538 -0.00020650694 -200.70858 0 1140900 -200.70858 -200.70858 0.00027093014 0.00019264154 0.00037111062 0.00024903826 -200.70858 0 1140923 -200.70858 -200.70858 5.0749914e-06 8.2703597e-05 6.6543867e-05 -0.00013402249 -200.70858 0 Loop time of 6.70228 on 1 procs for 626 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.707880049 -200.708583097 -200.708583097 Force two-norm initial, final = 0.358957 8.32129e-07 Force max component initial, final = 0.249846 5.42773e-07 Final line search alpha, max atom move = 1 5.42773e-07 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.084 | 6.084 | 6.084 | 0.0 | 90.78 Neigh | 0.17877 | 0.17877 | 0.17877 | 0.0 | 2.67 Comm | 0.12924 | 0.12924 | 0.12924 | 0.0 | 1.93 Output | 0.0004034 | 0.0004034 | 0.0004034 | 0.0 | 0.01 Modify | 0.0012565 | 0.0012565 | 0.0012565 | 0.0 | 0.02 Other | | 0.3086 | | | 4.60 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: 74938 ave 74938 max 74938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74938 Ave neighs/atom = 646.017 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 : 1140923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140923 -200.72866 -200.72866 -5.9217042 -43.353178 59.843396 -34.255331 -200.72866 0 1141000 -200.72893 -200.72893 0.016397754 0.037842188 0.008150206 0.0032008665 -200.72893 0 1141100 -200.72894 -200.72894 -0.14641513 -0.09531991 -0.17158745 -0.17233804 -200.72894 0 1141200 -200.72894 -200.72894 0.035580856 0.095796299 0.028838118 -0.017891851 -200.72894 0 1141300 -200.72894 -200.72894 0.065024322 0.029330033 0.11856217 0.047180765 -200.72894 0 1141400 -200.72894 -200.72894 -0.0013552857 -0.0053807431 0.015819388 -0.014504502 -200.72894 0 1141500 -200.72894 -200.72894 3.1358373e-05 6.8450009e-05 -0.00019825531 0.00022388042 -200.72894 0 1141600 -200.72894 -200.72894 3.6190081e-05 3.2380914e-05 7.0714215e-05 5.4751137e-06 -200.72894 0 1141680 -200.72894 -200.72894 1.9672423e-09 2.4173255e-09 8.3258629e-09 -4.8414616e-09 -200.72894 0 Loop time of 8.05443 on 1 procs for 757 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.728656517 -200.728937968 -200.728937968 Force two-norm initial, final = 0.331062 1.4558e-09 Force max component initial, final = 0.242295 2.91771e-10 Final line search alpha, max atom move = 0.5 1.45886e-10 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4312 | 7.4312 | 7.4312 | 0.0 | 92.26 Neigh | 0.15076 | 0.15076 | 0.15076 | 0.0 | 1.87 Comm | 0.14452 | 0.14452 | 0.14452 | 0.0 | 1.79 Output | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 0.01 Modify | 0.00157 | 0.00157 | 0.00157 | 0.0 | 0.02 Other | | 0.3259 | | | 4.05 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: 74854 ave 74854 max 74854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74854 Ave neighs/atom = 645.293 Neighbor list builds = 52 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1141680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141680 -200.73433 -200.73433 -1.3045082 -56.462594 61.609548 -9.0604788 -200.73433 0 1141700 -200.73443 -200.73443 -0.92192721 -1.079095 0.80094489 -2.4876315 -200.73443 0 1141800 -200.73444 -200.73444 -0.51621702 -0.24503051 -0.70714659 -0.59647397 -200.73444 0 1141900 -200.73444 -200.73444 0.21104676 0.43107089 0.24808731 -0.046017924 -200.73444 0 1142000 -200.73444 -200.73444 -0.16590689 -0.091614226 -0.16956431 -0.23654213 -200.73444 0 1142100 -200.73444 -200.73444 -0.049455295 -0.19559199 -0.029866324 0.077092425 -200.73444 0 1142200 -200.73444 -200.73444 0.00053337136 0.0025197727 0.0020818037 -0.0030014623 -200.73444 0 1142300 -200.73444 -200.73444 0.00051539916 0.0012134456 0.00085577642 -0.00052302457 -200.73444 0 1142400 -200.73444 -200.73444 -2.8352183e-07 -1.5476079e-07 -1.1027416e-06 4.0693691e-07 -200.73444 0 1142444 -200.73444 -200.73444 -2.0669266e-08 1.2641547e-06 -1.0267748e-06 -2.9938767e-07 -200.73444 0 Loop time of 7.98392 on 1 procs for 764 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.7343267 -200.734437328 -200.734437328 Force two-norm initial, final = 0.34045 1.36079e-08 Force max component initial, final = 0.249433 5.11984e-09 Final line search alpha, max atom move = 0.5 2.55992e-09 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4886 | 7.4886 | 7.4886 | 0.0 | 93.80 Neigh | 0.04353 | 0.04353 | 0.04353 | 0.0 | 0.55 Comm | 0.12339 | 0.12339 | 0.12339 | 0.0 | 1.55 Output | 0.00046039 | 0.00046039 | 0.00046039 | 0.0 | 0.01 Modify | 0.0015695 | 0.0015695 | 0.0015695 | 0.0 | 0.02 Other | | 0.3264 | | | 4.09 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: 74814 ave 74814 max 74814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74814 Ave neighs/atom = 644.948 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 : 1142444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142444 -200.72749 -200.72749 1.5339457 -66.425491 60.142 10.885329 -200.72749 0 1142500 -200.72762 -200.72762 0.76424171 0.41246402 2.0267594 -0.14649828 -200.72762 0 1142600 -200.72762 -200.72762 -0.021802351 -0.012639964 0.019784144 -0.072551234 -200.72762 0 1142700 -200.72762 -200.72762 -0.035593463 -0.084410553 -0.09650598 0.074136145 -200.72762 0 1142784 -200.72762 -200.72762 -0.0045385496 -0.0037816696 -2.6911606e-05 -0.0098070676 -200.72762 0 Loop time of 3.58943 on 1 procs for 340 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 = -200.727488655 -200.727618129 -200.727618129 Force two-norm initial, final = 0.365602 5.1974e-05 Force max component initial, final = 0.268928 3.97031e-05 Final line search alpha, max atom move = 1 3.97031e-05 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3597 | 3.3597 | 3.3597 | 0.0 | 93.60 Neigh | 0.043403 | 0.043403 | 0.043403 | 0.0 | 1.21 Comm | 0.054068 | 0.054068 | 0.054068 | 0.0 | 1.51 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.00069046 | 0.00069046 | 0.00069046 | 0.0 | 0.02 Other | | 0.1314 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74410 ave 74410 max 74410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74410 Ave neighs/atom = 641.466 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1142784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142784 -200.71166 -200.71166 4.6572017 -70.0001 57.096228 26.875477 -200.71166 0 1142800 -200.71185 -200.71185 -2.8124611 -1.5947959 -5.0472537 -1.7953336 -200.71185 0 1142900 -200.71187 -200.71187 0.052351799 0.5901696 -1.1347799 0.70166567 -200.71187 0 1143000 -200.71188 -200.71188 0.23135382 0.68199561 0.60597515 -0.59390931 -200.71188 0 1143100 -200.71188 -200.71188 0.012494777 -0.071523184 0.44702662 -0.3380191 -200.71188 0 1143200 -200.71188 -200.71188 0.0063334528 0.060331186 -0.028495551 -0.012835276 -200.71188 0 1143300 -200.71188 -200.71188 -0.0064377897 0.030878146 0.0061721635 -0.056363678 -200.71188 0 1143400 -200.71188 -200.71188 0.0032725526 0.0088708281 0.007113794 -0.0061669642 -200.71188 0 1143500 -200.71188 -200.71188 -0.022786692 -0.024363138 -0.027170023 -0.016826914 -200.71188 0 1143533 -200.71188 -200.71188 0.00081103788 -0.0068370437 0.0017928407 0.0074773167 -200.71188 0 Loop time of 8.0214 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 = -200.7116553 -200.71188035 -200.71188035 Force two-norm initial, final = 0.382235 4.42246e-05 Force max component initial, final = 0.283402 3.02704e-05 Final line search alpha, max atom move = 1 3.02704e-05 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3156 | 7.3156 | 7.3156 | 0.0 | 91.20 Neigh | 0.20247 | 0.20247 | 0.20247 | 0.0 | 2.52 Comm | 0.1046 | 0.1046 | 0.1046 | 0.0 | 1.30 Output | 0.00047731 | 0.00047731 | 0.00047731 | 0.0 | 0.01 Modify | 0.0015094 | 0.0015094 | 0.0015094 | 0.0 | 0.02 Other | | 0.3967 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74190 ave 74190 max 74190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74190 Ave neighs/atom = 639.569 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 : 1143533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143533 -200.6907 -200.6907 6.9104771 -67.46236 51.718332 36.475459 -200.6907 0 1143600 -200.69099 -200.69099 0.54474987 2.109033 1.9913966 -2.46618 -200.69099 0 1143700 -200.691 -200.691 0.78871188 1.1328475 0.30409672 0.92919146 -200.691 0 1143800 -200.691 -200.691 -0.037235386 -0.33451994 0.086780105 0.13603367 -200.691 0 1143900 -200.691 -200.691 0.014569791 0.0548297 0.050693796 -0.061814124 -200.691 0 1143935 -200.691 -200.691 -0.0057925343 -0.0094301254 -0.0092428579 0.0012953804 -200.691 0 Loop time of 4.3152 on 1 procs for 402 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.690696105 -200.691000229 -200.691000229 Force two-norm initial, final = 0.375704 7.01958e-05 Force max component initial, final = 0.273138 3.81977e-05 Final line search alpha, max atom move = 1 3.81977e-05 Iterations, force evaluations = 402 803 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9183 | 3.9183 | 3.9183 | 0.0 | 90.80 Neigh | 0.11347 | 0.11347 | 0.11347 | 0.0 | 2.63 Comm | 0.080892 | 0.080892 | 0.080892 | 0.0 | 1.87 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.01 Modify | 0.00080991 | 0.00080991 | 0.00080991 | 0.0 | 0.02 Other | | 0.2014 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73926 ave 73926 max 73926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73926 Ave neighs/atom = 637.293 Neighbor list builds = 46 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1143935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143935 -200.66824 -200.66824 7.4361595 -61.748922 44.721653 39.335747 -200.66824 0 1144000 -200.66855 -200.66855 -0.32230654 -1.1956803 -0.68703107 0.91579179 -200.66855 0 1144100 -200.66856 -200.66856 -0.048241438 0.034212897 -0.46801893 0.28908172 -200.66856 0 1144200 -200.66856 -200.66856 0.070408729 0.043445248 0.10619797 0.061582969 -200.66856 0 1144300 -200.66856 -200.66856 -0.026045945 -0.015609399 -0.020981478 -0.041546958 -200.66856 0 1144400 -200.66856 -200.66856 -0.0086332833 -0.022527292 -0.0094559133 0.0060833556 -200.66856 0 1144500 -200.66856 -200.66856 0.018403437 0.012774711 0.018563337 0.023872264 -200.66856 0 1144600 -200.66856 -200.66856 0.012588642 0.0030398634 0.011092424 0.023633638 -200.66856 0 1144700 -200.66856 -200.66856 -0.00055888468 0.00013790773 -0.0023567911 0.00054222936 -200.66856 0 1144800 -200.66856 -200.66856 -2.0950365e-05 -2.0733809e-05 -2.3415239e-05 -1.8702049e-05 -200.66856 0 1144849 -200.66856 -200.66856 3.8357251e-06 8.1658881e-06 6.415663e-06 -3.0743757e-06 -200.66856 0 Loop time of 9.68471 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 = -200.668244522 -200.668563465 -200.668563465 Force two-norm initial, final = 0.348844 4.39786e-08 Force max component initial, final = 0.250017 3.3077e-08 Final line search alpha, max atom move = 1 3.3077e-08 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9793 | 8.9793 | 8.9793 | 0.0 | 92.72 Neigh | 0.1416 | 0.1416 | 0.1416 | 0.0 | 1.46 Comm | 0.17664 | 0.17664 | 0.17664 | 0.0 | 1.82 Output | 0.00052595 | 0.00052595 | 0.00052595 | 0.0 | 0.01 Modify | 0.0019081 | 0.0019081 | 0.0019081 | 0.0 | 0.02 Other | | 0.3848 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73906 ave 73906 max 73906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73906 Ave neighs/atom = 637.121 Neighbor list builds = 52 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1144849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144849 -200.64744 -200.64744 6.6667075 -52.227498 36.106278 36.121342 -200.64744 0 1144900 -200.64768 -200.64768 0.048313525 -0.4689237 0.53917878 0.074685494 -200.64768 0 1145000 -200.64769 -200.64769 -0.1102589 -1.0759513 -0.88299668 1.6281713 -200.64769 0 1145100 -200.64769 -200.64769 -0.55665651 -0.39751996 -0.12630026 -1.1461493 -200.64769 0 1145200 -200.64769 -200.64769 -0.011040363 -0.033899061 -0.0061169749 0.0068949456 -200.64769 0 1145300 -200.64769 -200.64769 0.0012269622 0.0026261478 -0.00013325872 0.0011879974 -200.64769 0 1145400 -200.64769 -200.64769 0.0094016348 0.015504054 0.0029297203 0.0097711304 -200.64769 0 1145500 -200.64769 -200.64769 5.75632e-05 0.00013918614 4.311161e-05 -9.6081513e-06 -200.64769 0 1145555 -200.64769 -200.64769 1.2926637e-06 -1.532512e-05 -3.8756689e-05 5.79598e-05 -200.64769 0 Loop time of 7.45863 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.647435528 -200.647692579 -200.647692579 Force two-norm initial, final = 0.29728 1.30232e-06 Force max component initial, final = 0.211476 2.89408e-07 Final line search alpha, max atom move = 0.5 1.44704e-07 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9148 | 6.9148 | 6.9148 | 0.0 | 92.71 Neigh | 0.070761 | 0.070761 | 0.070761 | 0.0 | 0.95 Comm | 0.13579 | 0.13579 | 0.13579 | 0.0 | 1.82 Output | 0.00040054 | 0.00040054 | 0.00040054 | 0.0 | 0.01 Modify | 0.001405 | 0.001405 | 0.001405 | 0.0 | 0.02 Other | | 0.3355 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74118 ave 74118 max 74118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74118 Ave neighs/atom = 638.948 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 : 1145555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145555 -200.6307 -200.6307 5.7566004 -39.117532 26.485007 29.902326 -200.6307 0 1145600 -200.63086 -200.63086 0.72877991 0.35569969 0.82541218 1.0052279 -200.63086 0 1145700 -200.63087 -200.63087 0.17940501 0.29066231 -0.34711978 0.59467249 -200.63087 0 1145800 -200.63087 -200.63087 -0.22864705 -0.42632093 -0.30571821 0.046097981 -200.63087 0 1145900 -200.63087 -200.63087 -0.091557288 -0.043428541 -0.079062721 -0.1521806 -200.63087 0 1146000 -200.63087 -200.63087 0.011262351 0.035204683 0.0089908927 -0.010408522 -200.63087 0 1146100 -200.63087 -200.63087 -0.018248777 -0.01347574 0.0086563293 -0.049926921 -200.63087 0 1146200 -200.63087 -200.63087 0.0071354236 0.0025477046 0.0068731712 0.011985395 -200.63087 0 1146300 -200.63087 -200.63087 0.00011239739 0.0047988513 -0.00071827936 -0.0037433798 -200.63087 0 1146400 -200.63087 -200.63087 -0.00038527302 -0.00080497751 -0.00022858649 -0.00012225507 -200.63087 0 1146436 -200.63087 -200.63087 -0.00058514117 -0.00025436761 -0.00085872849 -0.00064232742 -200.63087 0 Loop time of 9.30746 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 = -200.630702523 -200.630866303 -200.630866303 Force two-norm initial, final = 0.227672 4.47877e-06 Force max component initial, final = 0.158401 3.47697e-06 Final line search alpha, max atom move = 1 3.47697e-06 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.66 | 8.66 | 8.66 | 0.0 | 93.04 Neigh | 0.12301 | 0.12301 | 0.12301 | 0.0 | 1.32 Comm | 0.13015 | 0.13015 | 0.13015 | 0.0 | 1.40 Output | 0.00054336 | 0.00054336 | 0.00054336 | 0.0 | 0.01 Modify | 0.0017662 | 0.0017662 | 0.0017662 | 0.0 | 0.02 Other | | 0.392 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74094 ave 74094 max 74094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74094 Ave neighs/atom = 638.741 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 : 1146436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146436 -200.61978 -200.61978 3.8517645 -24.523067 16.403827 19.674533 -200.61978 0 1146500 -200.61985 -200.61985 -0.09861153 0.097336536 0.03830695 -0.43147808 -200.61985 0 1146600 -200.61985 -200.61985 -0.17850456 -0.25919449 -0.33337814 0.057058934 -200.61985 0 1146700 -200.61985 -200.61985 0.19369079 0.24592134 0.35198858 -0.016837536 -200.61985 0 1146800 -200.61986 -200.61986 -0.10724173 -0.1270766 -0.070330004 -0.12431858 -200.61986 0 1146900 -200.61986 -200.61986 -0.0033697196 0.002352304 -0.0040305847 -0.0084308779 -200.61986 0 1147000 -200.61986 -200.61986 0.011357667 0.014935363 0.0087767227 0.010360914 -200.61986 0 1147100 -200.61986 -200.61986 -0.0047934816 -0.0061401904 -0.010610964 0.0023707098 -200.61986 0 1147200 -200.61986 -200.61986 0.00041286652 0.00029129932 -0.00063884691 0.0015861471 -200.61986 0 1147300 -200.61986 -200.61986 -0.00035060539 0.00094241786 0.00053982848 -0.0025340625 -200.61986 0 1147400 -200.61986 -200.61986 8.1217657e-06 -0.001186929 0.00012979399 0.0010815003 -200.61986 0 1147500 -200.61986 -200.61986 2.3213826e-08 -6.2218615e-05 8.6762708e-05 -2.4474451e-05 -200.61986 0 1147600 -200.61986 -200.61986 8.4562366e-06 -1.7830609e-06 7.2347054e-06 1.9917065e-05 -200.61986 0 1147627 -200.61986 -200.61986 -2.9590174e-06 -9.4738023e-07 -8.65513e-06 7.2545795e-07 -200.61986 0 Loop time of 12.4898 on 1 procs for 1191 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.619784125 -200.619855291 -200.619855291 Force two-norm initial, final = 0.144483 3.61892e-08 Force max component initial, final = 0.0993078 3.50473e-08 Final line search alpha, max atom move = 1 3.50473e-08 Iterations, force evaluations = 1191 2380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.756 | 11.756 | 11.756 | 0.0 | 94.12 Neigh | 0.059378 | 0.059378 | 0.059378 | 0.0 | 0.48 Comm | 0.2114 | 0.2114 | 0.2114 | 0.0 | 1.69 Output | 0.00068951 | 0.00068951 | 0.00068951 | 0.0 | 0.01 Modify | 0.010655 | 0.010655 | 0.010655 | 0.0 | 0.09 Other | | 0.4521 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73922 ave 73922 max 73922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73922 Ave neighs/atom = 637.259 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 : 1147627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147627 -200.61571 -200.61571 1.2047538 -9.0858963 5.6752582 7.0248994 -200.61571 0 1147700 -200.61572 -200.61572 -0.09373929 -0.11197421 -0.11703266 -0.052211004 -200.61572 0 1147800 -200.61572 -200.61572 -0.054695113 -0.012575027 -0.068722705 -0.082787609 -200.61572 0 1147900 -200.61572 -200.61572 0.013440102 0.018285515 -0.00099955465 0.023034345 -200.61572 0 1148000 -200.61572 -200.61572 0.000262735 0.000925201 0.0019395009 -0.0020764969 -200.61572 0 1148100 -200.61572 -200.61572 0.0013359413 0.0019049306 0.0013908609 0.00071203241 -200.61572 0 1148200 -200.61572 -200.61572 0.00028210969 -0.00070249819 -0.00037135447 0.0019201817 -200.61572 0 1148300 -200.61572 -200.61572 -4.4017913e-05 -2.2650612e-05 -0.00013155214 2.2149014e-05 -200.61572 0 1148400 -200.61572 -200.61572 -5.0659981e-06 -1.3660712e-07 -1.0325769e-05 -4.7356186e-06 -200.61572 0 1148500 -200.61572 -200.61572 -5.5261485e-06 -1.6354715e-05 2.8722939e-06 -3.0960243e-06 -200.61572 0 1148600 -200.61572 -200.61572 -1.9156711e-08 -1.6743498e-08 -4.274539e-08 2.0187553e-09 -200.61572 0 1148700 -200.61572 -200.61572 -3.8134916e-08 -1.2003938e-08 -3.13965e-08 -7.1004311e-08 -200.61572 0 1148800 -200.61572 -200.61572 2.1826447e-10 4.5229847e-09 -1.3606037e-09 -2.5075876e-09 -200.61572 0 1148810 -200.61572 -200.61572 -7.7330986e-10 -4.7699443e-09 2.4175437e-09 3.2471019e-11 -200.61572 0 Loop time of 12.3201 on 1 procs for 1183 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.615710869 -200.615722217 -200.615722217 Force two-norm initial, final = 0.0522889 2.22131e-11 Force max component initial, final = 0.036795 1.93179e-11 Final line search alpha, max atom move = 1 1.93179e-11 Iterations, force evaluations = 1183 2365 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.669 | 11.669 | 11.669 | 0.0 | 94.71 Neigh | 0.023649 | 0.023649 | 0.023649 | 0.0 | 0.19 Comm | 0.17384 | 0.17384 | 0.17384 | 0.0 | 1.41 Output | 0.00068545 | 0.00068545 | 0.00068545 | 0.0 | 0.01 Modify | 0.0023935 | 0.0023935 | 0.0023935 | 0.0 | 0.02 Other | | 0.4507 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73894 ave 73894 max 73894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73894 Ave neighs/atom = 637.017 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1148810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148810 -200.61885 -200.61885 -0.8841658 6.9005179 -4.9847317 -4.5682836 -200.61885 0 1148900 -200.61886 -200.61886 -0.013367852 0.23172099 -0.1666778 -0.10514675 -200.61886 0 1149000 -200.61886 -200.61886 0.005218601 0.015789887 0.03411282 -0.034246905 -200.61886 0 1149100 -200.61886 -200.61886 -0.029042526 -0.0055273786 -0.00046057521 -0.081139625 -200.61886 0 1149200 -200.61886 -200.61886 -0.0081516282 0.0021577548 -0.014610797 -0.012001842 -200.61886 0 1149300 -200.61886 -200.61886 -0.052823207 -0.09339082 -0.019727274 -0.045351527 -200.61886 0 1149400 -200.61886 -200.61886 -0.0035371203 -0.0029747489 0.00016019951 -0.0077968117 -200.61886 0 1149500 -200.61886 -200.61886 -0.0011166021 -0.00083494648 -0.0015082003 -0.0010066595 -200.61886 0 1149526 -200.61886 -200.61886 -6.1085168e-05 -0.000249251 -0.00030917897 0.00037517446 -200.61886 0 Loop time of 7.51024 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 = -200.618853637 -200.61886054 -200.61886054 Force two-norm initial, final = 0.0394676 2.71509e-06 Force max component initial, final = 0.0279452 1.51937e-06 Final line search alpha, max atom move = 1 1.51937e-06 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0827 | 7.0827 | 7.0827 | 0.0 | 94.31 Neigh | 0.023644 | 0.023644 | 0.023644 | 0.0 | 0.31 Comm | 0.10885 | 0.10885 | 0.10885 | 0.0 | 1.45 Output | 0.00043201 | 0.00043201 | 0.00043201 | 0.0 | 0.01 Modify | 0.0014436 | 0.0014436 | 0.0014436 | 0.0 | 0.02 Other | | 0.2932 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73910 ave 73910 max 73910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73910 Ave neighs/atom = 637.155 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 : 1149526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149526 -200.62891 -200.62891 -3.4077079 22.168985 -14.9933 -17.398809 -200.62891 0 1149600 -200.62896 -200.62896 0.18929517 0.44350943 -0.25238973 0.37676581 -200.62896 0 1149700 -200.62896 -200.62896 0.19891403 0.13540489 0.6357782 -0.17444099 -200.62896 0 1149800 -200.62896 -200.62896 -0.059522106 0.072132929 -0.20592951 -0.044769735 -200.62896 0 1149900 -200.62896 -200.62896 -0.0026714827 -0.01543965 0.013339802 -0.0059145998 -200.62896 0 1150000 -200.62896 -200.62896 0.082524342 0.20925366 -0.015346006 0.053665374 -200.62896 0 1150100 -200.62896 -200.62896 -0.011001163 0.0016092624 0.0040470686 -0.038659821 -200.62896 0 1150200 -200.62896 -200.62896 0.00016902481 0.00095076674 0.0017405632 -0.0021842555 -200.62896 0 1150300 -200.62896 -200.62896 -1.8108921e-05 -4.9057078e-05 1.4639002e-05 -1.9908688e-05 -200.62896 0 1150400 -200.62896 -200.62896 1.5447798e-08 -2.3293635e-08 5.2794179e-08 1.6842849e-08 -200.62896 0 1150448 -200.62896 -200.62896 1.6708185e-09 2.5826714e-09 1.8194345e-09 6.1034973e-10 -200.62896 0 Loop time of 9.65588 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 = -200.628906505 -200.628964091 -200.628964091 Force two-norm initial, final = 0.130068 2.69097e-11 Force max component initial, final = 0.0897776 1.04574e-11 Final line search alpha, max atom move = 1 1.04574e-11 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0419 | 9.0419 | 9.0419 | 0.0 | 93.64 Neigh | 0.083805 | 0.083805 | 0.083805 | 0.0 | 0.87 Comm | 0.1647 | 0.1647 | 0.1647 | 0.0 | 1.71 Output | 0.00052738 | 0.00052738 | 0.00052738 | 0.0 | 0.01 Modify | 0.0018883 | 0.0018883 | 0.0018883 | 0.0 | 0.02 Other | | 0.363 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9382 ave 9382 max 9382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74110 ave 74110 max 74110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74110 Ave neighs/atom = 638.879 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 : 1150448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150448 -200.64491 -200.64491 -5.1034097 36.905305 -24.902729 -27.312806 -200.64491 0 1150500 -200.64505 -200.64505 -0.89450613 2.4249552 -3.3061225 -1.8023512 -200.64505 0 1150600 -200.64505 -200.64505 -0.52838123 -1.4257045 -0.88715906 0.72771987 -200.64505 0 1150700 -200.64506 -200.64506 -0.054975442 -0.23245448 0.053337813 0.014190339 -200.64506 0 1150800 -200.64506 -200.64506 0.0095621896 -0.066153856 0.052306447 0.042533977 -200.64506 0 1150900 -200.64506 -200.64506 0.0085904349 0.061988527 0.032541006 -0.068758228 -200.64506 0 1151000 -200.64506 -200.64506 -0.0063737312 -0.017036933 -0.00048821628 -0.0015960443 -200.64506 0 1151100 -200.64506 -200.64506 0.00045051947 -0.0013802412 0.0069607609 -0.0042289613 -200.64506 0 1151119 -200.64506 -200.64506 0.0069397406 0.010730754 0.0054769966 0.0046114714 -200.64506 0 Loop time of 7.12286 on 1 procs for 671 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.644910901 -200.645055585 -200.645055585 Force two-norm initial, final = 0.212714 6.67597e-05 Force max component initial, final = 0.149452 4.34444e-05 Final line search alpha, max atom move = 1 4.34444e-05 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5251 | 6.5251 | 6.5251 | 0.0 | 91.61 Neigh | 0.16702 | 0.16702 | 0.16702 | 0.0 | 2.34 Comm | 0.12415 | 0.12415 | 0.12415 | 0.0 | 1.74 Output | 0.00040174 | 0.00040174 | 0.00040174 | 0.0 | 0.01 Modify | 0.0013301 | 0.0013301 | 0.0013301 | 0.0 | 0.02 Other | | 0.3049 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9370 ave 9370 max 9370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74126 ave 74126 max 74126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74126 Ave neighs/atom = 639.017 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 : 1151119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151119 -200.66523 -200.66523 -6.6978014 49.282023 -34.31098 -35.064447 -200.66523 0 1151200 -200.66545 -200.66545 1.1024848 1.204113 1.7249167 0.37842463 -200.66545 0 1151300 -200.66546 -200.66546 0.4984034 -0.18332525 1.007073 0.67146249 -200.66546 0 1151400 -200.66547 -200.66547 -0.011737914 -0.064850532 -0.033531397 0.063168188 -200.66547 0 1151500 -200.66547 -200.66547 0.054125634 0.11481333 -0.03523535 0.082798918 -200.66547 0 1151600 -200.66547 -200.66547 0.029728868 0.0021828706 0.00089305282 0.086110681 -200.66547 0 1151700 -200.66547 -200.66547 0.012807056 0.037547561 0.027900094 -0.027026487 -200.66547 0 1151800 -200.66547 -200.66547 0.0029858786 0.0033227534 -0.0014014959 0.0070363783 -200.66547 0 1151900 -200.66547 -200.66547 0.00014249402 0.00018899219 0.00028004625 -4.1556382e-05 -200.66547 0 1152000 -200.66547 -200.66547 6.52308e-08 2.4577979e-07 -5.3141969e-07 4.813323e-07 -200.66547 0 1152100 -200.66547 -200.66547 9.2065436e-10 1.5434251e-09 -3.7757674e-10 1.5961147e-09 -200.66547 0 1152200 -200.66547 -200.66547 -1.6927787e-10 -5.0308648e-10 2.2290379e-10 -2.2765091e-10 -200.66547 0 1152224 -200.66547 -200.66547 -1.6872207e-10 8.8500894e-11 -4.9496736e-10 -9.9699748e-11 -200.66547 0 Loop time of 11.7587 on 1 procs for 1105 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 = -200.665225469 -200.665465231 -200.665465231 Force two-norm initial, final = 0.283022 3.15447e-12 Force max component initial, final = 0.199564 2.00461e-12 Final line search alpha, max atom move = 1 2.00461e-12 Iterations, force evaluations = 1105 2210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.941 | 10.941 | 10.941 | 0.0 | 93.05 Neigh | 0.1847 | 0.1847 | 0.1847 | 0.0 | 1.57 Comm | 0.17401 | 0.17401 | 0.17401 | 0.0 | 1.48 Output | 0.00067091 | 0.00067091 | 0.00067091 | 0.0 | 0.01 Modify | 0.0023162 | 0.0023162 | 0.0023162 | 0.0 | 0.02 Other | | 0.456 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73914 ave 73914 max 73914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73914 Ave neighs/atom = 637.19 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 : 1152224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152224 -200.68751 -200.68751 -7.2942259 59.205476 -42.821207 -38.266947 -200.68751 0 1152300 -200.6878 -200.6878 0.070283757 0.16296381 -0.005560642 0.053448106 -200.6878 0 1152400 -200.68781 -200.68781 -0.015336796 -0.040662074 -0.078084815 0.072736503 -200.68781 0 1152500 -200.68781 -200.68781 -0.056264579 0.0079138296 -0.026036244 -0.15067132 -200.68781 0 1152600 -200.68781 -200.68781 0.0072170017 -0.006932653 0.036606644 -0.0080229859 -200.68781 0 1152700 -200.68781 -200.68781 0.0064960012 0.0077162467 0.013633539 -0.0018617818 -200.68781 0 1152800 -200.68781 -200.68781 0.0019092054 0.011356298 -0.013138794 0.0075101118 -200.68781 0 1152900 -200.68781 -200.68781 -0.0021671153 -0.0014749399 -0.0023971688 -0.0026292371 -200.68781 0 1152970 -200.68781 -200.68781 -2.9816752e-05 -2.2510476e-05 -3.0336318e-05 -3.6603463e-05 -200.68781 0 Loop time of 7.88185 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 = linesearch alpha is zero Energy initial, next-to-last, final = -200.687505394 -200.687807778 -200.687807778 Force two-norm initial, final = 0.335429 8.80358e-07 Force max component initial, final = 0.239734 1.85628e-07 Final line search alpha, max atom move = 0.5 9.28139e-08 Iterations, force evaluations = 746 1491 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2937 | 7.2937 | 7.2937 | 0.0 | 92.54 Neigh | 0.12185 | 0.12185 | 0.12185 | 0.0 | 1.55 Comm | 0.1176 | 0.1176 | 0.1176 | 0.0 | 1.49 Output | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 0.01 Modify | 0.0015397 | 0.0015397 | 0.0015397 | 0.0 | 0.02 Other | | 0.3467 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73958 ave 73958 max 73958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73958 Ave neighs/atom = 637.569 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 : 1152970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152970 -200.70877 -200.70877 -7.0890544 65.294623 -50.276595 -36.285191 -200.70877 0 1153000 -200.70905 -200.70905 -0.52804792 -0.79440889 -1.2820695 0.49233459 -200.70905 0 1153100 -200.70906 -200.70906 -0.48769596 0.078777253 -0.49732448 -1.0445407 -200.70906 0 1153200 -200.70906 -200.70906 -0.18829225 -0.45706229 0.12587355 -0.23368803 -200.70906 0 1153300 -200.70907 -200.70907 -0.17787947 0.57594559 -0.83465075 -0.27493326 -200.70907 0 1153400 -200.70907 -200.70907 -0.099087996 -0.13784516 -0.028192918 -0.13122591 -200.70907 0 1153500 -200.70907 -200.70907 0.0065988999 0.029198046 0.0015694682 -0.010970815 -200.70907 0 1153546 -200.70907 -200.70907 0.0020902468 -0.0011525953 0.0023067819 0.0051165537 -200.70907 0 Loop time of 6.12173 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 = -200.708765371 -200.709068181 -200.709068181 Force two-norm initial, final = 0.365782 2.83902e-05 Force max component initial, final = 0.264377 2.07188e-05 Final line search alpha, max atom move = 1 2.07188e-05 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6493 | 5.6493 | 5.6493 | 0.0 | 92.28 Neigh | 0.098327 | 0.098327 | 0.098327 | 0.0 | 1.61 Comm | 0.081067 | 0.081067 | 0.081067 | 0.0 | 1.32 Output | 0.00034118 | 0.00034118 | 0.00034118 | 0.0 | 0.01 Modify | 0.0011868 | 0.0011868 | 0.0011868 | 0.0 | 0.02 Other | | 0.2916 | | | 4.76 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: 74122 ave 74122 max 74122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74122 Ave neighs/atom = 638.983 Neighbor list builds = 34 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1153546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153546 -200.72546 -200.72546 -5.4705961 67.984036 -55.967694 -28.42813 -200.72546 0 1153600 -200.72569 -200.72569 -0.19891583 -0.45993355 0.065178695 -0.20199263 -200.72569 0 1153700 -200.7257 -200.7257 -0.096904558 -0.21627076 0.026332397 -0.10077531 -200.7257 0 1153800 -200.7257 -200.7257 -0.015582527 0.12471976 0.018762755 -0.1902301 -200.7257 0 1153887 -200.7257 -200.7257 -0.00062595846 -0.005742522 -0.0016876457 0.0055522924 -200.7257 0 Loop time of 3.64311 on 1 procs for 341 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.725462718 -200.725696742 -200.725696742 Force two-norm initial, final = 0.375369 5.08056e-05 Force max component initial, final = 0.275252 2.32393e-05 Final line search alpha, max atom move = 1 2.32393e-05 Iterations, force evaluations = 341 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3202 | 3.3202 | 3.3202 | 0.0 | 91.14 Neigh | 0.090257 | 0.090257 | 0.090257 | 0.0 | 2.48 Comm | 0.047523 | 0.047523 | 0.047523 | 0.0 | 1.30 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.00 Modify | 0.00069594 | 0.00069594 | 0.00069594 | 0.0 | 0.02 Other | | 0.1842 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74294 ave 74294 max 74294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74294 Ave neighs/atom = 640.466 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 : 1153887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153887 -200.73379 -200.73379 -2.7941383 65.579362 -59.878979 -14.082798 -200.73379 0 1153900 -200.73392 -200.73392 0.39827849 -0.57261019 2.3717572 -0.60431148 -200.73392 0 1154000 -200.73393 -200.73393 -0.098028366 0.78176856 0.039630003 -1.1154837 -200.73393 0 1154100 -200.73393 -200.73393 0.010628535 0.14397739 -0.33349675 0.22140497 -200.73393 0 1154200 -200.73393 -200.73393 -0.054609485 0.012087451 -0.15377517 -0.022140741 -200.73393 0 1154300 -200.73393 -200.73393 -0.0074698874 -0.01119939 0.0064440618 -0.017654334 -200.73393 0 1154400 -200.73393 -200.73393 0.013544978 0.088067436 0.016190934 -0.063623437 -200.73393 0 1154500 -200.73393 -200.73393 -0.016884268 0.0033011942 -0.029277994 -0.024676003 -200.73393 0 1154600 -200.73393 -200.73393 -9.4642937e-05 -0.00012191605 4.9807345e-05 -0.0002118201 -200.73393 0 1154700 -200.73393 -200.73393 1.8805895e-05 -4.4568498e-05 -3.0743977e-05 0.00013173016 -200.73393 0 1154800 -200.73393 -200.73393 2.1748917e-05 2.5815576e-05 2.8946357e-05 1.048482e-05 -200.73393 0 1154900 -200.73393 -200.73393 -9.5496442e-06 5.9999147e-06 2.7386029e-06 -3.738745e-05 -200.73393 0 1155000 -200.73393 -200.73393 -2.5433784e-07 4.5760888e-07 -1.0386178e-06 -1.8200459e-07 -200.73393 0 1155100 -200.73393 -200.73393 -1.1390632e-07 -3.8544625e-07 2.4009529e-07 -1.9636798e-07 -200.73393 0 1155200 -200.73393 -200.73393 -2.7886429e-08 -2.1097908e-08 -1.0619319e-07 4.3631813e-08 -200.73393 0 1155300 -200.73393 -200.73393 3.9062476e-10 4.1738404e-10 4.7878312e-10 2.7570711e-10 -200.73393 0 1155356 -200.73393 -200.73393 -6.6149775e-10 -1.3252944e-09 -3.6748986e-09 3.0156997e-09 -200.73393 0 Loop time of 15.2676 on 1 procs for 1469 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.733787801 -200.733926576 -200.733926576 Force two-norm initial, final = 0.364227 2.06404e-11 Force max component initial, final = 0.265504 1.48836e-11 Final line search alpha, max atom move = 1 1.48836e-11 Iterations, force evaluations = 1469 2936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.411 | 14.411 | 14.411 | 0.0 | 94.39 Neigh | 0.018983 | 0.018983 | 0.018983 | 0.0 | 0.12 Comm | 0.22062 | 0.22062 | 0.22062 | 0.0 | 1.45 Output | 0.00090623 | 0.00090623 | 0.00090623 | 0.0 | 0.01 Modify | 0.011217 | 0.011217 | 0.011217 | 0.0 | 0.07 Other | | 0.6045 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74670 ave 74670 max 74670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74670 Ave neighs/atom = 643.707 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 : 1155356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155356 -200.73015 -200.73015 1.1752674 58.618756 -61.602154 6.5091993 -200.73015 0 1155400 -200.73025 -200.73025 0.0063818898 -0.16125436 0.19475917 -0.014359142 -200.73025 0 1155500 -200.73025 -200.73025 -0.065411075 0.050528804 -0.0095849382 -0.23717709 -200.73025 0 1155600 -200.73025 -200.73025 -0.023944949 -0.027956197 -0.029453688 -0.014424963 -200.73025 0 1155700 -200.73025 -200.73025 -0.0004336969 0.0025242677 0.002932916 -0.0067582744 -200.73025 0 1155800 -200.73025 -200.73025 0.00062554733 -0.02549628 0.0095376422 0.017835279 -200.73025 0 1155900 -200.73025 -200.73025 0.00012146148 -0.0019641989 0.003682692 -0.0013541086 -200.73025 0 1156000 -200.73025 -200.73025 -0.00044945377 -0.0010896101 -5.4295902e-05 -0.00020445537 -200.73025 0 1156100 -200.73025 -200.73025 -1.2789109e-05 2.4869745e-05 -4.2177486e-05 -2.1059587e-05 -200.73025 0 1156200 -200.73025 -200.73025 -8.8329448e-05 -8.1011428e-05 -0.0001438105 -4.0166413e-05 -200.73025 0 1156300 -200.73025 -200.73025 7.0238125e-06 8.3852597e-05 -7.3485212e-05 1.0704052e-05 -200.73025 0 1156400 -200.73025 -200.73025 5.6290919e-06 9.2695895e-06 1.9610917e-06 5.6565945e-06 -200.73025 0 1156500 -200.73025 -200.73025 -2.8391237e-06 -2.9606793e-06 -6.6042412e-07 -4.8962677e-06 -200.73025 0 1156600 -200.73025 -200.73025 7.84042e-09 1.3329358e-08 1.5784944e-08 -5.593042e-09 -200.73025 0 1156697 -200.73025 -200.73025 2.3655571e-09 5.0151711e-09 -3.7747986e-09 5.8562987e-09 -200.73025 0 Loop time of 13.9537 on 1 procs for 1341 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.730148149 -200.73025447 -200.73025447 Force two-norm initial, final = 0.345358 3.50655e-11 Force max component initial, final = 0.249397 2.37089e-11 Final line search alpha, max atom move = 1 2.37089e-11 Iterations, force evaluations = 1341 2680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.181 | 13.181 | 13.181 | 0.0 | 94.46 Neigh | 0.03974 | 0.03974 | 0.03974 | 0.0 | 0.28 Comm | 0.1995 | 0.1995 | 0.1995 | 0.0 | 1.43 Output | 0.00074625 | 0.00074625 | 0.00074625 | 0.0 | 0.01 Modify | 0.010856 | 0.010856 | 0.010856 | 0.0 | 0.08 Other | | 0.522 | | | 3.74 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: 74710 ave 74710 max 74710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74710 Ave neighs/atom = 644.052 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1156697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156697 -200.71177 -200.71177 6.2002475 47.261243 -60.751388 32.090887 -200.71177 0 1156700 -200.71186 -200.71186 -2.9302286 -9.2426327 -1.9982763 2.4502232 -200.71186 0 1156800 -200.71202 -200.71202 0.054237927 -0.43689317 -0.12246828 0.72207523 -200.71202 0 1156900 -200.71202 -200.71202 0.049038398 0.40852466 -0.21175454 -0.049654922 -200.71202 0 1157000 -200.71202 -200.71202 -0.26666689 -0.75726538 -0.1472227 0.1044874 -200.71202 0 1157100 -200.71202 -200.71202 -0.00056320016 -0.62775602 0.14093912 0.4851273 -200.71202 0 1157200 -200.71202 -200.71202 -0.011575059 -0.050916386 -0.1396642 0.1558554 -200.71202 0 1157300 -200.71202 -200.71202 0.0016420773 -0.010052777 0.0024723774 0.012506631 -200.71202 0 1157400 -200.71202 -200.71202 -0.0037704629 -0.0092323381 0.00039898922 -0.0024780399 -200.71202 0 1157500 -200.71202 -200.71202 0.00023531608 0.00054543094 0.00042117225 -0.00026065496 -200.71202 0 1157600 -200.71202 -200.71202 7.2405898e-06 8.1212648e-06 6.6756677e-06 6.924837e-06 -200.71202 0 1157700 -200.71202 -200.71202 1.9077459e-06 8.9673822e-07 4.1177897e-07 4.4147204e-06 -200.71202 0 1157743 -200.71202 -200.71202 9.4734389e-09 6.9282924e-09 1.4186857e-08 7.305167e-09 -200.71202 0 Loop time of 10.9883 on 1 procs for 1046 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.711770204 -200.712022601 -200.712022601 Force two-norm initial, final = 0.338695 1.01693e-10 Force max component initial, final = 0.245955 5.74605e-11 Final line search alpha, max atom move = 1 5.74605e-11 Iterations, force evaluations = 1046 2091 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.238 | 10.238 | 10.238 | 0.0 | 93.17 Neigh | 0.097297 | 0.097297 | 0.097297 | 0.0 | 0.89 Comm | 0.20435 | 0.20435 | 0.20435 | 0.0 | 1.86 Output | 0.00064993 | 0.00064993 | 0.00064993 | 0.0 | 0.01 Modify | 0.0021 | 0.0021 | 0.0021 | 0.0 | 0.02 Other | | 0.4457 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74806 ave 74806 max 74806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74806 Ave neighs/atom = 644.879 Neighbor list builds = 38 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1157743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157743 -200.6773 -200.6773 11.294765 31.331443 -57.944438 60.497291 -200.6773 0 1157800 -200.67791 -200.67791 -1.4643062 -1.5542662 0.35963766 -3.1982901 -200.67791 0 1157900 -200.67795 -200.67795 0.29593736 0.21950886 0.38686387 0.28143934 -200.67795 0 1158000 -200.67795 -200.67795 -0.042448768 0.0067144281 -0.02087668 -0.11318405 -200.67795 0 1158100 -200.67795 -200.67795 1.9504812e-05 0.0032155953 0.004433532 -0.0075906129 -200.67795 0 1158200 -200.67795 -200.67795 -1.7590111e-05 -4.7118287e-05 2.9986585e-06 -8.6507033e-06 -200.67795 0 1158300 -200.67795 -200.67795 -3.5468725e-07 5.9864801e-06 6.4900279e-06 -1.354057e-05 -200.67795 0 1158400 -200.67795 -200.67795 4.5797455e-08 2.2006322e-08 2.2872104e-08 9.2513938e-08 -200.67795 0 1158500 -200.67795 -200.67795 4.5607224e-09 -3.1197255e-09 9.5154543e-10 1.5850347e-08 -200.67795 0 1158600 -200.67795 -200.67795 -4.2812381e-10 -1.0403264e-09 6.3404973e-10 -8.7809475e-10 -200.67795 0 1158674 -200.67795 -200.67795 -2.8175524e-10 -3.2038645e-10 -5.6653071e-10 4.1651427e-11 -200.67795 0 Loop time of 9.95452 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 = -200.677300665 -200.677952683 -200.677952683 Force two-norm initial, final = 0.365532 3.44902e-12 Force max component initial, final = 0.244939 2.29472e-12 Final line search alpha, max atom move = 1 2.29472e-12 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1265 | 9.1265 | 9.1265 | 0.0 | 91.68 Neigh | 0.24237 | 0.24237 | 0.24237 | 0.0 | 2.43 Comm | 0.1593 | 0.1593 | 0.1593 | 0.0 | 1.60 Output | 0.00053477 | 0.00053477 | 0.00053477 | 0.0 | 0.01 Modify | 0.0019088 | 0.0019088 | 0.0019088 | 0.0 | 0.02 Other | | 0.4239 | | | 4.26 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: 74910 ave 74910 max 74910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74910 Ave neighs/atom = 645.776 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 : 1158674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158674 -200.62721 -200.62721 16.558819 13.535001 -53.096475 89.23793 -200.62721 0 1158700 -200.62835 -200.62835 -12.617073 -21.695373 -10.396274 -5.759573 -200.62835 0 1158800 -200.62849 -200.62849 1.8033031 2.3739018 1.3216199 1.7143875 -200.62849 0 1158900 -200.6285 -200.6285 -0.35821172 -0.24240935 -0.4714336 -0.36079221 -200.6285 0 1159000 -200.6285 -200.6285 -0.27937607 -0.36808739 -0.38150162 -0.088539186 -200.6285 0 1159100 -200.6285 -200.6285 -0.042713745 0.18184655 -0.18515664 -0.12483115 -200.6285 0 1159200 -200.6285 -200.6285 0.0012264403 0.015968169 0.0092257299 -0.021514578 -200.6285 0 1159300 -200.6285 -200.6285 0.0030386191 0.0018007941 0.009724308 -0.0024092447 -200.6285 0 1159400 -200.6285 -200.6285 -0.0011104798 -0.0013195413 -0.00078764167 -0.0012242566 -200.6285 0 1159500 -200.6285 -200.6285 2.4831967e-06 5.98526e-05 0.0002789934 -0.00033139641 -200.6285 0 1159600 -200.6285 -200.6285 9.7688705e-06 -3.2619845e-05 3.4303071e-05 2.7623386e-05 -200.6285 0 1159700 -200.6285 -200.6285 2.1355024e-05 -1.2772982e-05 2.3695934e-05 5.314212e-05 -200.6285 0 1159800 -200.6285 -200.6285 2.94389e-07 1.6390086e-06 -4.5072278e-07 -3.0511885e-07 -200.6285 0 1159900 -200.6285 -200.6285 -9.0403923e-09 -1.1840586e-08 -1.0349451e-08 -4.9311397e-09 -200.6285 0 1160000 -200.6285 -200.6285 6.9477078e-09 6.7849636e-09 7.414137e-09 6.6440228e-09 -200.6285 0 1160041 -200.6285 -200.6285 -4.2815929e-09 -2.7509616e-11 -7.4262986e-09 -5.3909705e-09 -200.6285 0 Loop time of 14.3422 on 1 procs for 1367 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 = -200.627206602 -200.628500127 -200.628500127 Force two-norm initial, final = 0.430229 4.39876e-11 Force max component initial, final = 0.361337 3.00824e-11 Final line search alpha, max atom move = 1 3.00824e-11 Iterations, force evaluations = 1367 2733 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.433 | 13.433 | 13.433 | 0.0 | 93.66 Neigh | 0.14749 | 0.14749 | 0.14749 | 0.0 | 1.03 Comm | 0.20737 | 0.20737 | 0.20737 | 0.0 | 1.45 Output | 0.00083995 | 0.00083995 | 0.00083995 | 0.0 | 0.01 Modify | 0.0028341 | 0.0028341 | 0.0028341 | 0.0 | 0.02 Other | | 0.5506 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74890 ave 74890 max 74890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74890 Ave neighs/atom = 645.603 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 : 1160041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160041 -200.56368 -200.56368 21.194586 -4.6740366 -47.185539 115.44333 -200.56368 0 1160100 -200.56567 -200.56567 0.47653994 4.3694396 3.2494171 -6.1892369 -200.56567 0 1160200 -200.56573 -200.56573 -1.2165668 -1.7618851 -0.70020053 -1.1876149 -200.56573 0 1160300 -200.56573 -200.56573 -1.5660566 -1.9303061 -1.5513648 -1.216499 -200.56573 0 1160400 -200.56574 -200.56574 0.20113612 0.16112219 0.18578358 0.25650258 -200.56574 0 1160500 -200.56574 -200.56574 0.10942278 0.064860499 0.16481766 0.098590188 -200.56574 0 1160600 -200.56574 -200.56574 0.048116078 0.018311203 0.0676677 0.05836933 -200.56574 0 1160700 -200.56574 -200.56574 0.039719907 0.044666051 0.011414584 0.063079088 -200.56574 0 1160800 -200.56574 -200.56574 0.035486797 0.032795906 0.027018979 0.046645505 -200.56574 0 1160900 -200.56574 -200.56574 -5.8776502e-06 -1.1828013e-05 -2.0268747e-06 -3.7780627e-06 -200.56574 0 1161000 -200.56574 -200.56574 3.0154583e-08 -9.8446704e-09 1.8579912e-07 -8.5490704e-08 -200.56574 0 1161016 -200.56574 -200.56574 3.2676915e-07 2.306202e-07 3.0200266e-07 4.476846e-07 -200.56574 0 Loop time of 10.5595 on 1 procs for 975 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.563684516 -200.565741099 -200.565741099 Force two-norm initial, final = 0.513954 2.75073e-09 Force max component initial, final = 0.467513 1.81253e-09 Final line search alpha, max atom move = 1 1.81253e-09 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4931 | 9.4931 | 9.4931 | 0.0 | 89.90 Neigh | 0.43517 | 0.43517 | 0.43517 | 0.0 | 4.12 Comm | 0.19533 | 0.19533 | 0.19533 | 0.0 | 1.85 Output | 0.00061727 | 0.00061727 | 0.00061727 | 0.0 | 0.01 Modify | 0.0020444 | 0.0020444 | 0.0020444 | 0.0 | 0.02 Other | | 0.4332 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74858 ave 74858 max 74858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74858 Ave neighs/atom = 645.328 Neighbor list builds = 142 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1161016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161016 -200.4902 -200.4902 24.784626 -21.496651 -40.630541 136.48107 -200.4902 0 1161100 -200.49286 -200.49286 -0.23791248 2.4088479 -2.5796887 -0.54289666 -200.49286 0 1161200 -200.49293 -200.49293 0.64230191 2.0643564 0.1383831 -0.27583376 -200.49293 0 1161300 -200.49294 -200.49294 1.5377431 1.1243623 1.0738482 2.4150186 -200.49294 0 1161400 -200.49296 -200.49296 -0.11846804 -0.96406576 1.9136842 -1.3050226 -200.49296 0 1161500 -200.49296 -200.49296 0.0040894235 -0.044532817 0.025897729 0.030903359 -200.49296 0 1161600 -200.49296 -200.49296 -0.0025110091 -0.009125422 0.0040061811 -0.0024137864 -200.49296 0 1161700 -200.49296 -200.49296 0.00063718093 0.0016206064 0.0016273614 -0.001336425 -200.49296 0 1161800 -200.49296 -200.49296 2.3895237e-05 -1.5294157e-05 0.00013871005 -5.1730185e-05 -200.49296 0 1161900 -200.49296 -200.49296 -2.5123622e-07 -6.3770324e-07 -2.3857418e-08 -9.2147989e-08 -200.49296 0 1161954 -200.49296 -200.49296 2.4878218e-09 9.549516e-08 -4.8018941e-09 -8.32298e-08 -200.49296 0 Loop time of 10.5519 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 = -200.490203958 -200.49295948 -200.49295948 Force two-norm initial, final = 0.593468 5.71634e-10 Force max component initial, final = 0.552813 3.86949e-10 Final line search alpha, max atom move = 1 3.86949e-10 Iterations, force evaluations = 938 1875 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1756 | 9.1756 | 9.1756 | 0.0 | 86.96 Neigh | 0.70703 | 0.70703 | 0.70703 | 0.0 | 6.70 Comm | 0.22178 | 0.22178 | 0.22178 | 0.0 | 2.10 Output | 0.00050378 | 0.00050378 | 0.00050378 | 0.0 | 0.00 Modify | 0.0018964 | 0.0018964 | 0.0018964 | 0.0 | 0.02 Other | | 0.4451 | | | 4.22 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: 74854 ave 74854 max 74854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74854 Ave neighs/atom = 645.293 Neighbor list builds = 264 Dangerous builds = 167 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1161954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161954 -200.41084 -200.41084 27.161125 -35.224762 -33.992743 150.70088 -200.41084 0 1162000 -200.41394 -200.41394 -2.9438709 14.765086 -6.9460944 -16.650604 -200.41394 0 1162100 -200.41407 -200.41407 -0.2714721 -0.36908783 -0.14388519 -0.30144329 -200.41407 0 1162200 -200.41407 -200.41407 -0.085078834 -0.11266027 -0.052725313 -0.089850917 -200.41407 0 1162300 -200.41407 -200.41407 -0.11678233 -0.14013844 -0.057305296 -0.15290325 -200.41407 0 1162400 -200.41407 -200.41407 -0.011090984 -0.067018769 0.10453407 -0.070788253 -200.41407 0 1162498 -200.41407 -200.41407 -1.6048038e-05 4.5039297e-05 3.9798785e-05 -0.0001329822 -200.41407 0 Loop time of 5.98146 on 1 procs for 544 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.410836821 -200.414070032 -200.414070032 Force two-norm initial, final = 0.652973 1.20265e-06 Force max component initial, final = 0.610548 5.38611e-07 Final line search alpha, max atom move = 1 5.38611e-07 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3609 | 5.3609 | 5.3609 | 0.0 | 89.63 Neigh | 0.31461 | 0.31461 | 0.31461 | 0.0 | 5.26 Comm | 0.10357 | 0.10357 | 0.10357 | 0.0 | 1.73 Output | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.00 Modify | 0.0011277 | 0.0011277 | 0.0011277 | 0.0 | 0.02 Other | | 0.201 | | | 3.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9353 ave 9353 max 9353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74854 ave 74854 max 74854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74854 Ave neighs/atom = 645.293 Neighbor list builds = 106 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 : 1162498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162498 -200.32961 -200.32961 28.270503 -45.326756 -27.72345 157.86171 -200.32961 0 1162500 -200.32989 -200.32989 15.04079 21.512311 21.187304 2.4227553 -200.32989 0 1162600 -200.33299 -200.33299 4.8575511 7.2763525 7.2563864 0.03991433 -200.33299 0 1162700 -200.33303 -200.33303 -0.029126776 -0.4374233 0.42996295 -0.079919975 -200.33303 0 1162800 -200.33303 -200.33303 -0.17924698 -0.81471341 0.19006896 0.086903504 -200.33303 0 1162900 -200.33303 -200.33303 -0.027403161 -0.14437381 -0.016527465 0.078691794 -200.33303 0 1163000 -200.33303 -200.33303 -0.037993475 -0.1208222 0.010779193 -0.0039374231 -200.33303 0 1163100 -200.33303 -200.33303 0.0070886144 -0.0077166174 0.052798321 -0.023815861 -200.33303 0 1163180 -200.33303 -200.33303 2.6825986e-05 -0.00044556612 -0.0020097227 0.0025357668 -200.33303 0 Loop time of 7.49554 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 = -200.329606803 -200.33302898 -200.33302898 Force two-norm initial, final = 0.686212 2.0531e-05 Force max component initial, final = 0.639723 1.02733e-05 Final line search alpha, max atom move = 1 1.02733e-05 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6515 | 6.6515 | 6.6515 | 0.0 | 88.74 Neigh | 0.43274 | 0.43274 | 0.43274 | 0.0 | 5.77 Comm | 0.13805 | 0.13805 | 0.13805 | 0.0 | 1.84 Output | 0.0004046 | 0.0004046 | 0.0004046 | 0.0 | 0.01 Modify | 0.0013618 | 0.0013618 | 0.0013618 | 0.0 | 0.02 Other | | 0.2715 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74982 ave 74982 max 74982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74982 Ave neighs/atom = 646.397 Neighbor list builds = 138 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1163180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163180 -200.25019 -200.25019 28.132333 -51.260261 -22.058201 157.71546 -200.25019 0 1163200 -200.25306 -200.25306 3.084295 6.0419278 -5.0695728 8.2805302 -200.25306 0 1163300 -200.25342 -200.25342 -4.0420202 -0.9263625 -4.5840322 -6.6156659 -200.25342 0 1163400 -200.25347 -200.25347 -0.8621939 -2.191855 0.1030937 -0.49782037 -200.25347 0 1163500 -200.25348 -200.25348 -0.32902462 0.30687444 -0.75784086 -0.53610743 -200.25348 0 1163600 -200.25348 -200.25348 0.29802048 0.24976249 0.30069548 0.34360347 -200.25348 0 1163700 -200.25348 -200.25348 0.14671581 0.056157432 0.014190116 0.36979987 -200.25348 0 1163800 -200.25348 -200.25348 0.043683965 -0.056381509 0.002421167 0.18501224 -200.25348 0 1163900 -200.25348 -200.25348 -0.039006035 -0.16190904 -0.0030030726 0.047894011 -200.25348 0 1164000 -200.25348 -200.25348 -0.0062797396 -0.0028545461 -0.0096609691 -0.0063237037 -200.25348 0 1164100 -200.25348 -200.25348 -0.0001200901 -6.7559208e-05 -5.1258214e-05 -0.00024145289 -200.25348 0 1164200 -200.25348 -200.25348 -5.745833e-06 4.7167579e-06 2.4890651e-06 -2.4443322e-05 -200.25348 0 1164300 -200.25348 -200.25348 -1.761733e-08 1.054103e-06 -1.0669208e-06 -4.003418e-08 -200.25348 0 1164400 -200.25348 -200.25348 3.0034139e-10 4.2629934e-10 1.8765838e-10 2.8706645e-10 -200.25348 0 1164500 -200.25348 -200.25348 5.8552399e-10 3.0650223e-10 1.0339767e-09 4.1609299e-10 -200.25348 0 1164506 -200.25348 -200.25348 5.5559165e-11 7.7267596e-10 -9.8514177e-10 3.791433e-10 -200.25348 0 Loop time of 14.3124 on 1 procs for 1326 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.250189649 -200.25348358 -200.25348358 Force two-norm initial, final = 0.689035 5.97009e-12 Force max component initial, final = 0.63931 3.99436e-12 Final line search alpha, max atom move = 1 3.99436e-12 Iterations, force evaluations = 1326 2652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.974 | 12.974 | 12.974 | 0.0 | 90.65 Neigh | 0.47611 | 0.47611 | 0.47611 | 0.0 | 3.33 Comm | 0.21013 | 0.21013 | 0.21013 | 0.0 | 1.47 Output | 0.0008409 | 0.0008409 | 0.0008409 | 0.0 | 0.01 Modify | 0.0027108 | 0.0027108 | 0.0027108 | 0.0 | 0.02 Other | | 0.6489 | | | 4.53 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: 74934 ave 74934 max 74934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74934 Ave neighs/atom = 645.983 Neighbor list builds = 167 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1164506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164506 -200.25356 -200.25356 -0.027525327 0.0043486833 0.069654449 -0.15657911 -200.25356 0 1164600 -200.25356 -200.25356 -9.5352749e-05 0.00012839325 1.4293187e-05 -0.00042874468 -200.25356 0 1164700 -200.25356 -200.25356 -4.0255868e-09 8.0470876e-07 -2.9346718e-07 -5.2331834e-07 -200.25356 0 1164800 -200.25356 -200.25356 -2.5967029e-08 -3.223424e-08 -3.7436702e-08 -8.2301447e-09 -200.25356 0 1164860 -200.25356 -200.25356 -4.1533209e-10 -8.7807196e-11 -1.2997166e-10 -1.0282174e-09 -200.25356 0 Loop time of 3.69351 on 1 procs for 354 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.253564401 -200.253564404 -200.253564404 Force two-norm initial, final = 0.000705389 2.18593e-11 Force max component initial, final = 0.000634884 4.68105e-12 Final line search alpha, max atom move = 1 4.68105e-12 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4675 | 3.4675 | 3.4675 | 0.0 | 93.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053331 | 0.053331 | 0.053331 | 0.0 | 1.44 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.00 Modify | 0.00072002 | 0.00072002 | 0.00072002 | 0.0 | 0.02 Other | | 0.1718 | | | 4.65 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: 74950 ave 74950 max 74950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74950 Ave neighs/atom = 646.121 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 : 1164860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164860 -200.17563 -200.17563 26.852019 -53.104551 -17.465075 151.12568 -200.17563 0 1164900 -200.17839 -200.17839 0.25944318 -3.0579915 -0.68816745 4.5244885 -200.17839 0 1165000 -200.17855 -200.17855 -0.37222946 -0.49504425 -0.39409537 -0.22754877 -200.17855 0 1165100 -200.17857 -200.17857 -0.0064932604 -0.011436628 -0.091703669 0.083660515 -200.17857 0 1165200 -200.17857 -200.17857 -0.0072797556 0.031606931 -0.070930207 0.017484009 -200.17857 0 1165211 -200.17857 -200.17857 -0.0030115365 -0.0041396019 -0.0017715717 -0.0031234359 -200.17857 0 Loop time of 3.95243 on 1 procs for 351 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.175632122 -200.178567211 -200.178567211 Force two-norm initial, final = 0.663466 3.83685e-05 Force max component initial, final = 0.612772 1.6794e-05 Final line search alpha, max atom move = 1 1.6794e-05 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.397 | 3.397 | 3.397 | 0.0 | 85.95 Neigh | 0.30776 | 0.30776 | 0.30776 | 0.0 | 7.79 Comm | 0.065948 | 0.065948 | 0.065948 | 0.0 | 1.67 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.01 Modify | 0.00071788 | 0.00071788 | 0.00071788 | 0.0 | 0.02 Other | | 0.1808 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74834 ave 74834 max 74834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74834 Ave neighs/atom = 645.121 Neighbor list builds = 92 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1165211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165211 -200.10818 -200.10818 24.19496 -51.552426 -13.565343 137.70265 -200.10818 0 1165300 -200.11047 -200.11047 -0.35033599 0.84172656 -3.9474988 2.0547642 -200.11047 0 1165400 -200.11055 -200.11055 -0.071026413 0.60377663 -0.14290117 -0.6739547 -200.11055 0 1165500 -200.11058 -200.11058 -0.0067139295 0.0071329905 -0.16981051 0.14253573 -200.11058 0 1165600 -200.11058 -200.11058 0.062132832 0.043804748 0.033820358 0.10877339 -200.11058 0 1165700 -200.11058 -200.11058 -0.028899189 -0.10684917 -0.14259384 0.16274544 -200.11058 0 1165800 -200.11058 -200.11058 -0.0090508439 -0.052236113 0.013340781 0.011742801 -200.11058 0 1165900 -200.11058 -200.11058 -0.0017062701 -0.0042957947 0.012384573 -0.013207588 -200.11058 0 1166000 -200.11058 -200.11058 0.020953999 0.044236372 0.017852719 0.00077290477 -200.11058 0 1166100 -200.11058 -200.11058 0.00093229919 -0.0012817414 0.0016177869 0.002460852 -200.11058 0 1166200 -200.11058 -200.11058 -0.00057350162 -0.00046395564 -0.0020370016 0.00078045237 -200.11058 0 1166283 -200.11058 -200.11058 6.9159428e-07 1.4255048e-05 -2.8706236e-05 1.6525971e-05 -200.11058 0 Loop time of 11.7604 on 1 procs for 1072 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.108177183 -200.110576748 -200.110576748 Force two-norm initial, final = 0.607989 3.20867e-07 Force max component initial, final = 0.558502 1.16452e-07 Final line search alpha, max atom move = 0.5 5.82259e-08 Iterations, force evaluations = 1072 2144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.539 | 10.539 | 10.539 | 0.0 | 89.62 Neigh | 0.55136 | 0.55136 | 0.55136 | 0.0 | 4.69 Comm | 0.20331 | 0.20331 | 0.20331 | 0.0 | 1.73 Output | 0.00056863 | 0.00056863 | 0.00056863 | 0.0 | 0.00 Modify | 0.0021532 | 0.0021532 | 0.0021532 | 0.0 | 0.02 Other | | 0.4639 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74742 ave 74742 max 74742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74742 Ave neighs/atom = 644.328 Neighbor list builds = 187 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 : 1166283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166283 -200.04965 -200.04965 21.011354 -47.247598 -10.243668 120.52533 -200.04965 0 1166300 -200.05116 -200.05116 0.47133082 -12.026457 -14.994948 28.435397 -200.05116 0 1166400 -200.05145 -200.05145 -1.4762649 1.2598421 -3.5698712 -2.1187656 -200.05145 0 1166500 -200.05146 -200.05146 0.23979196 1.0000367 -0.76390538 0.48324456 -200.05146 0 1166600 -200.05146 -200.05146 0.58003179 -0.037398471 1.2856866 0.49180721 -200.05146 0 1166700 -200.05146 -200.05146 0.017061028 -0.049395518 0.08157911 0.018999491 -200.05146 0 1166800 -200.05146 -200.05146 0.044368666 0.020656108 0.05734644 0.055103451 -200.05146 0 1166900 -200.05146 -200.05146 -0.01835359 -0.0054738107 -0.036702717 -0.012884241 -200.05146 0 1167000 -200.05146 -200.05146 -0.0011323251 -0.0029930729 -0.0061876034 0.005783701 -200.05146 0 1167100 -200.05146 -200.05146 0.00044840581 0.00056455063 -0.00050394153 0.0012846083 -200.05146 0 1167152 -200.05146 -200.05146 -0.0012634086 -0.0026505175 -0.0014589694 0.00031926118 -200.05146 0 Loop time of 9.32435 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 = -200.049651501 -200.051462685 -200.051462685 Force two-norm initial, final = 0.534655 1.24318e-05 Force max component initial, final = 0.488961 1.07576e-05 Final line search alpha, max atom move = 1 1.07576e-05 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.438 | 8.438 | 8.438 | 0.0 | 90.49 Neigh | 0.30516 | 0.30516 | 0.30516 | 0.0 | 3.27 Comm | 0.16062 | 0.16062 | 0.16062 | 0.0 | 1.72 Output | 0.00052238 | 0.00052238 | 0.00052238 | 0.0 | 0.01 Modify | 0.0099642 | 0.0099642 | 0.0099642 | 0.0 | 0.11 Other | | 0.4101 | | | 4.40 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: 74710 ave 74710 max 74710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74710 Ave neighs/atom = 644.052 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 : 1167152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167152 -200.00138 -200.00138 17.458063 -40.465201 -7.4488984 100.28829 -200.00138 0 1167200 -200.00257 -200.00257 -0.21663983 -0.31344238 -0.19629014 -0.14018696 -200.00257 0 1167300 -200.00262 -200.00262 -0.2719888 -0.32450261 -0.37856935 -0.11289442 -200.00262 0 1167400 -200.00262 -200.00262 -0.032446947 -0.13303449 -0.073150187 0.10884384 -200.00262 0 1167500 -200.00262 -200.00262 0.026712943 0.10291211 0.051900222 -0.074673509 -200.00262 0 1167600 -200.00262 -200.00262 -0.0050621888 0.016102262 -0.039947916 0.0086590881 -200.00262 0 1167700 -200.00262 -200.00262 0.030051553 0.023892257 0.039632722 0.02662968 -200.00262 0 1167800 -200.00262 -200.00262 -0.0070681756 -0.00088348081 -0.01187463 -0.0084464156 -200.00262 0 1167900 -200.00262 -200.00262 0.0019430123 0.00067676015 0.0022192641 0.0029330125 -200.00262 0 1168000 -200.00262 -200.00262 0.00030189904 0.0013734801 0.00066428689 -0.0011320698 -200.00262 0 1168100 -200.00262 -200.00262 0.001594156 0.0010993595 0.0012112787 0.0024718298 -200.00262 0 1168140 -200.00262 -200.00262 -0.0001197104 0.00013095676 -2.6556814e-05 -0.00046353114 -200.00262 0 Loop time of 10.4512 on 1 procs for 988 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.001383325 -200.002621001 -200.002621001 Force two-norm initial, final = 0.446258 2.06269e-06 Force max component initial, final = 0.406954 1.88073e-06 Final line search alpha, max atom move = 1 1.88073e-06 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6435 | 9.6435 | 9.6435 | 0.0 | 92.27 Neigh | 0.20033 | 0.20033 | 0.20033 | 0.0 | 1.92 Comm | 0.1619 | 0.1619 | 0.1619 | 0.0 | 1.55 Output | 0.00057173 | 0.00057173 | 0.00057173 | 0.0 | 0.01 Modify | 0.002033 | 0.002033 | 0.002033 | 0.0 | 0.02 Other | | 0.4429 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74654 ave 74654 max 74654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74654 Ave neighs/atom = 643.569 Neighbor list builds = 70 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 : 1168140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168140 -199.96432 -199.96432 13.452207 -31.681699 -5.2125228 77.250844 -199.96432 0 1168200 -199.96502 -199.96502 1.1338539 4.0214423 0.78820135 -1.408082 -199.96502 0 1168300 -199.96505 -199.96505 0.37161674 -0.56150403 0.86572642 0.81062783 -199.96505 0 1168400 -199.96505 -199.96505 0.067534192 0.11583524 0.16818703 -0.081419698 -199.96505 0 1168500 -199.96505 -199.96505 0.013012712 0.074711086 0.029213262 -0.06488621 -199.96505 0 1168600 -199.96505 -199.96505 0.02761549 0.042541307 -0.091199158 0.13150432 -199.96505 0 1168700 -199.96505 -199.96505 0.0043087284 -0.011555967 0.027888739 -0.0034065874 -199.96505 0 1168800 -199.96505 -199.96505 0.013046743 0.079192634 0.0036835448 -0.04373595 -199.96505 0 1168900 -199.96505 -199.96505 0.0082162606 0.0050735652 0.022032265 -0.0024570481 -199.96505 0 1169000 -199.96505 -199.96505 0.026208537 0.00065432056 0.036773746 0.041197545 -199.96505 0 1169100 -199.96505 -199.96505 0.0031392574 0.015445676 0.018805226 -0.024833131 -199.96505 0 1169200 -199.96505 -199.96505 -0.0026099094 -0.0023552353 -0.0021492702 -0.0033252228 -199.96505 0 1169300 -199.96505 -199.96505 0.0041866176 -0.00036493017 -0.00010649804 0.013031281 -199.96505 0 1169400 -199.96505 -199.96505 0.0024899089 8.3712492e-06 -0.00060463489 0.0080659904 -199.96505 0 1169500 -199.96505 -199.96505 0.0024019778 -8.2075119e-05 -0.00041732042 0.007705329 -199.96505 0 1169600 -199.96505 -199.96505 0.00056274565 -0.0017311211 0.00093670952 0.0024826486 -199.96505 0 1169700 -199.96505 -199.96505 -0.00020358606 0.00059937281 0.00087060726 -0.0020807382 -199.96505 0 1169800 -199.96505 -199.96505 0.00046847254 0.00015007224 0.00031131861 0.00094402676 -199.96505 0 1169900 -199.96505 -199.96505 -0.0001414213 -0.00015025672 -0.00015493125 -0.00011907594 -199.96505 0 1170000 -199.96505 -199.96505 -0.00015399761 -0.00059693684 -0.00020118535 0.00033612936 -199.96505 0 1170004 -199.96505 -199.96505 -0.0017776713 -0.0017847612 -0.0017038091 -0.0018444436 -199.96505 0 Loop time of 19.6681 on 1 procs for 1864 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -199.96431909 -199.965051805 -199.965051805 Force two-norm initial, final = 0.344425 1.25345e-05 Force max component initial, final = 0.313533 7.48529e-06 Final line search alpha, max atom move = 1 7.48529e-06 Iterations, force evaluations = 1864 3728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.23 | 18.23 | 18.23 | 0.0 | 92.69 Neigh | 0.28077 | 0.28077 | 0.28077 | 0.0 | 1.43 Comm | 0.35573 | 0.35573 | 0.35573 | 0.0 | 1.81 Output | 0.0011339 | 0.0011339 | 0.0011339 | 0.0 | 0.01 Modify | 0.0037436 | 0.0037436 | 0.0037436 | 0.0 | 0.02 Other | | 0.7968 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74602 ave 74602 max 74602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74602 Ave neighs/atom = 643.121 Neighbor list builds = 104 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1170004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170004 -199.93908 -199.93908 9.1910386 -21.890001 -3.3767713 52.839888 -199.93908 0 1170100 -199.93942 -199.93942 -0.26391681 -0.78175269 0.3901276 -0.40012533 -199.93942 0 1170200 -199.93943 -199.93943 0.0056764807 0.068930199 -0.077618316 0.025717559 -199.93943 0 1170300 -199.93943 -199.93943 0.085359091 0.053994709 -0.018552959 0.22063552 -199.93943 0 1170400 -199.93943 -199.93943 0.00092992938 -0.0065406179 -0.0016116663 0.010942072 -199.93943 0 1170500 -199.93943 -199.93943 -0.016223105 -0.0056898737 -0.018041592 -0.024937848 -199.93943 0 1170600 -199.93943 -199.93943 -0.019476908 -0.016942036 -0.0272526 -0.014236087 -199.93943 0 1170700 -199.93943 -199.93943 0.0050980768 0.0033566858 0.0042487465 0.0076887982 -199.93943 0 1170800 -199.93943 -199.93943 -1.2850016e-06 2.1370356e-05 -4.2997165e-05 1.7771803e-05 -199.93943 0 1170900 -199.93943 -199.93943 -2.9152701e-06 -4.920675e-06 -1.2041208e-06 -2.6210145e-06 -199.93943 0 1170916 -199.93943 -199.93943 4.5681724e-07 2.7374935e-06 4.2243835e-06 -5.5914253e-06 -199.93943 0 Loop time of 9.66629 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 = -199.939083131 -199.939426456 -199.939426456 Force two-norm initial, final = 0.235897 3.06152e-08 Force max component initial, final = 0.21449 2.26957e-08 Final line search alpha, max atom move = 1 2.26957e-08 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9364 | 8.9364 | 8.9364 | 0.0 | 92.45 Neigh | 0.19473 | 0.19473 | 0.19473 | 0.0 | 2.01 Comm | 0.15277 | 0.15277 | 0.15277 | 0.0 | 1.58 Output | 0.00050902 | 0.00050902 | 0.00050902 | 0.0 | 0.01 Modify | 0.0018477 | 0.0018477 | 0.0018477 | 0.0 | 0.02 Other | | 0.38 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74614 ave 74614 max 74614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74614 Ave neighs/atom = 643.224 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 : 1170916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170916 -199.92607 -199.92607 4.6660165 -11.555076 -1.5329543 27.08608 -199.92607 0 1171000 -199.92616 -199.92616 -0.04628246 -0.42955289 0.070640104 0.22006541 -199.92616 0 1171100 -199.92617 -199.92617 0.0092089888 0.098329363 -0.022306297 -0.0483961 -199.92617 0 1171200 -199.92617 -199.92617 -0.13559987 -0.11641619 -0.21911024 -0.071273171 -199.92617 0 1171300 -199.92617 -199.92617 0.15269985 0.29596826 0.11184007 0.050291222 -199.92617 0 1171400 -199.92617 -199.92617 -0.048256532 -0.082022961 -0.069424924 0.0066782906 -199.92617 0 1171500 -199.92617 -199.92617 0.030128764 0.019292229 0.017837535 0.053256527 -199.92617 0 1171600 -199.92617 -199.92617 -0.023849227 -0.01555152 -0.018095535 -0.037900625 -199.92617 0 1171700 -199.92617 -199.92617 -0.0048445893 -0.013600771 -0.021420799 0.020487802 -199.92617 0 1171800 -199.92617 -199.92617 0.0019000043 0.001814949 0.0043037892 -0.00041872511 -199.92617 0 1171900 -199.92617 -199.92617 0.0026061328 0.0003372494 0.0032126126 0.0042685366 -199.92617 0 1171904 -199.92617 -199.92617 0.00080571025 -0.0010745128 0.0001570606 0.003334583 -199.92617 0 Loop time of 10.312 on 1 procs for 988 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -199.926069672 -199.926165488 -199.926165488 Force two-norm initial, final = 0.121513 1.63123e-05 Force max component initial, final = 0.10996 1.35369e-05 Final line search alpha, max atom move = 1 1.35369e-05 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6242 | 9.6242 | 9.6242 | 0.0 | 93.33 Neigh | 0.062151 | 0.062151 | 0.062151 | 0.0 | 0.60 Comm | 0.1642 | 0.1642 | 0.1642 | 0.0 | 1.59 Output | 0.00066423 | 0.00066423 | 0.00066423 | 0.0 | 0.01 Modify | 0.0020127 | 0.0020127 | 0.0020127 | 0.0 | 0.02 Other | | 0.4587 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74594 ave 74594 max 74594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74594 Ave neighs/atom = 643.052 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 : 1171904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171904 -199.92546 -199.92546 0.27829504 -0.68573498 0.14967235 1.3709477 -199.92546 0 1172000 -199.92547 -199.92547 0.041786148 0.045508334 0.068887813 0.010962298 -199.92547 0 1172100 -199.92547 -199.92547 0.092391138 0.14174351 0.18116725 -0.045737341 -199.92547 0 1172200 -199.92547 -199.92547 -0.023839093 -0.045255899 -0.069700313 0.043438934 -199.92547 0 1172300 -199.92547 -199.92547 -0.048606877 0.0090825143 -0.030116877 -0.12478627 -199.92547 0 1172400 -199.92547 -199.92547 -0.0035302428 0.00023094245 -0.0015285584 -0.0092931125 -199.92547 0 1172500 -199.92547 -199.92547 0.0020303303 0.0022892793 0.0014644507 0.0023372608 -199.92547 0 1172600 -199.92547 -199.92547 1.1553679e-06 -5.6271596e-05 -4.8214993e-05 0.00010795269 -199.92547 0 1172678 -199.92547 -199.92547 -5.7787023e-09 2.5829924e-08 -3.9083651e-08 -4.0823797e-09 -199.92547 0 Loop time of 8.06052 on 1 procs for 774 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -199.925461002 -199.925467768 -199.925467768 Force two-norm initial, final = 0.00831521 8.36586e-09 Force max component initial, final = 0.00556589 1.67883e-09 Final line search alpha, max atom move = 1 1.67883e-09 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5523 | 7.5523 | 7.5523 | 0.0 | 93.70 Neigh | 0.024027 | 0.024027 | 0.024027 | 0.0 | 0.30 Comm | 0.13123 | 0.13123 | 0.13123 | 0.0 | 1.63 Output | 0.00040936 | 0.00040936 | 0.00040936 | 0.0 | 0.01 Modify | 0.0098083 | 0.0098083 | 0.0098083 | 0.0 | 0.12 Other | | 0.3427 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74598 ave 74598 max 74598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74598 Ave neighs/atom = 643.086 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 : 1172678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172678 -199.93726 -199.93726 -4.1260391 10.09197 1.5345154 -24.004603 -199.93726 0 1172700 -199.93733 -199.93733 -2.7911015 -2.0494065 -8.3114709 1.9875728 -199.93733 0 1172800 -199.93734 -199.93734 0.11092251 0.51103152 0.031384298 -0.20964828 -199.93734 0 1172900 -199.93734 -199.93734 0.0047793506 0.083328397 -0.059733217 -0.0092571284 -199.93734 0 1173000 -199.93734 -199.93734 0.026174313 -0.11421133 0.098881933 0.093852341 -199.93734 0 1173100 -199.93734 -199.93734 0.084571223 -0.0024950892 0.11942172 0.13678703 -199.93734 0 1173200 -199.93734 -199.93734 -0.0035422952 0.00059177074 -0.010481348 -0.00073730799 -199.93734 0 1173300 -199.93734 -199.93734 0.0041623532 -0.00014408674 0.013063466 -0.00043231937 -199.93734 0 1173400 -199.93734 -199.93734 -0.0013120927 -0.00055292265 -0.0035828138 0.00019945846 -199.93734 0 1173500 -199.93734 -199.93734 2.4755065e-06 2.0428911e-05 2.0071606e-05 -3.3073998e-05 -199.93734 0 1173600 -199.93734 -199.93734 4.331275e-07 -6.2802963e-05 4.0812853e-05 2.3289493e-05 -199.93734 0 1173700 -199.93734 -199.93734 -1.9489645e-06 3.1131035e-05 -4.0246486e-05 3.2685573e-06 -199.93734 0 1173800 -199.93734 -199.93734 -4.9126855e-07 1.3530856e-06 -3.5996529e-06 7.7276171e-07 -199.93734 0 1173900 -199.93734 -199.93734 2.3853267e-07 4.3274049e-07 1.5482465e-07 1.2803288e-07 -199.93734 0 1174000 -199.93734 -199.93734 -1.1668353e-10 -5.9496419e-10 -9.8502193e-10 1.2299355e-09 -199.93734 0 1174100 -199.93734 -199.93734 1.6253595e-10 5.0626996e-11 4.546639e-10 -1.7683064e-11 -199.93734 0 Loop time of 14.8125 on 1 procs for 1422 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -199.937264648 -199.937341929 -199.937341929 Force two-norm initial, final = 0.107513 2.01768e-12 Force max component initial, final = 0.0974563 1.84583e-12 Final line search alpha, max atom move = 1 1.84583e-12 Iterations, force evaluations = 1422 2842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.958 | 13.958 | 13.958 | 0.0 | 94.23 Neigh | 0.075052 | 0.075052 | 0.075052 | 0.0 | 0.51 Comm | 0.20088 | 0.20088 | 0.20088 | 0.0 | 1.36 Output | 0.00080991 | 0.00080991 | 0.00080991 | 0.0 | 0.01 Modify | 0.0028467 | 0.0028467 | 0.0028467 | 0.0 | 0.02 Other | | 0.5745 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74626 ave 74626 max 74626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74626 Ave neighs/atom = 643.328 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 : 1174100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174100 -199.96132 -199.96132 -8.3234801 20.307269 3.3633183 -48.641027 -199.96132 0 1174200 -199.9616 -199.9616 0.33513566 1.1814153 -0.0587882 -0.11722016 -199.9616 0 1174300 -199.96162 -199.96162 0.0069900908 0.98566206 -0.57286849 -0.3918233 -199.96162 0 1174400 -199.96162 -199.96162 0.076933905 -0.05766265 0.10514172 0.18332265 -199.96162 0 1174500 -199.96162 -199.96162 -0.04499285 0.005372437 0.011741086 -0.15209207 -199.96162 0 1174600 -199.96162 -199.96162 0.0097026409 0.10075975 0.057837613 -0.12948944 -199.96162 0 1174700 -199.96162 -199.96162 -0.030070177 -0.058928362 -0.053571521 0.022289353 -199.96162 0 1174800 -199.96162 -199.96162 0.018384824 0.0090309716 0.0040776162 0.042045886 -199.96162 0 1174900 -199.96162 -199.96162 0.016096357 0.010930946 0.017788521 0.019569605 -199.96162 0 1175000 -199.96162 -199.96162 0.0053818329 0.00083158384 0.00094803349 0.014365881 -199.96162 0 1175100 -199.96162 -199.96162 -0.0079452478 -0.010054367 -0.0019360816 -0.011845295 -199.96162 0 1175200 -199.96162 -199.96162 -0.0049572078 0.00036536598 -0.0053297297 -0.0099072598 -199.96162 0 1175300 -199.96162 -199.96162 0.00026079667 0.00056139877 0.00025607161 -3.5080358e-05 -199.96162 0 1175400 -199.96162 -199.96162 -0.0014798224 0.00050044263 -0.00066954186 -0.004270368 -199.96162 0 1175446 -199.96162 -199.96162 0.00038878589 0.00057858941 0.00051188668 7.5881574e-05 -199.96162 0 Loop time of 14.2465 on 1 procs for 1346 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -199.961315799 -199.961617801 -199.961617801 Force two-norm initial, final = 0.2175 3.17827e-06 Force max component initial, final = 0.197468 2.34848e-06 Final line search alpha, max atom move = 1 2.34848e-06 Iterations, force evaluations = 1346 2692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.18 | 13.18 | 13.18 | 0.0 | 92.51 Neigh | 0.27079 | 0.27079 | 0.27079 | 0.0 | 1.90 Comm | 0.25136 | 0.25136 | 0.25136 | 0.0 | 1.76 Output | 0.0007472 | 0.0007472 | 0.0007472 | 0.0 | 0.01 Modify | 0.0027118 | 0.0027118 | 0.0027118 | 0.0 | 0.02 Other | | 0.5412 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74638 ave 74638 max 74638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74638 Ave neighs/atom = 643.431 Neighbor list builds = 100 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1175446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175446 -199.99723 -199.99723 -12.538145 29.589869 4.9921738 -72.196478 -199.99723 0 1175500 -199.99788 -199.99788 -0.03097516 0.67014228 0.65752039 -1.4205882 -199.99788 0 1175600 -199.9979 -199.9979 -0.10898564 -0.13224666 0.0619779 -0.25668816 -199.9979 0 1175700 -199.9979 -199.9979 0.12174976 0.16655229 0.21738913 -0.018692146 -199.9979 0 1175800 -199.9979 -199.9979 0.27667124 0.35612275 0.37359619 0.10029477 -199.9979 0 1175900 -199.9979 -199.9979 -0.011998568 -0.014553626 0.075074366 -0.096516443 -199.9979 0 1176000 -199.9979 -199.9979 0.041846181 0.035136973 0.063788338 0.026613233 -199.9979 0 1176100 -199.9979 -199.9979 0.016586999 0.011964298 0.025531881 0.012264819 -199.9979 0 1176200 -199.9979 -199.9979 0.0022793285 0.00019053265 0.0035429446 0.0031045084 -199.9979 0 1176300 -199.9979 -199.9979 -3.8422113e-05 -8.3254765e-05 -2.5525032e-06 -2.9459071e-05 -199.9979 0 1176400 -199.9979 -199.9979 1.3800718e-06 2.603964e-08 2.7611546e-06 1.3530212e-06 -199.9979 0 1176500 -199.9979 -199.9979 2.7845137e-07 1.5198401e-07 -8.7463118e-08 7.7083321e-07 -199.9979 0 1176600 -199.9979 -199.9979 1.2739327e-08 -4.4962575e-09 4.0116021e-08 2.5982187e-09 -199.9979 0 1176700 -199.9979 -199.9979 1.6994171e-08 3.7849784e-08 1.6393822e-08 -3.2610926e-09 -199.9979 0 1176764 -199.9979 -199.9979 -3.906861e-10 1.8513005e-09 -1.5172778e-09 -1.506081e-09 -199.9979 0 Loop time of 13.9591 on 1 procs for 1318 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -199.997233992 -199.997900036 -199.997900036 Force two-norm initial, final = 0.321899 1.57601e-11 Force max component initial, final = 0.293067 7.51295e-12 Final line search alpha, max atom move = 1 7.51295e-12 Iterations, force evaluations = 1318 2636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.9 | 12.9 | 12.9 | 0.0 | 92.41 Neigh | 0.23751 | 0.23751 | 0.23751 | 0.0 | 1.70 Comm | 0.2683 | 0.2683 | 0.2683 | 0.0 | 1.92 Output | 0.00076771 | 0.00076771 | 0.00076771 | 0.0 | 0.01 Modify | 0.0027895 | 0.0027895 | 0.0027895 | 0.0 | 0.02 Other | | 0.5498 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74650 ave 74650 max 74650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74650 Ave neighs/atom = 643.534 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 : 1176764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176764 -200.04442 -200.04442 -16.337979 37.675453 6.9890919 -93.678481 -200.04442 0 1176800 -200.04546 -200.04546 0.077582481 -3.9184657 2.4308127 1.7204004 -200.04546 0 1176900 -200.04555 -200.04555 -0.64595113 -2.59695 -0.034630121 0.69372676 -200.04555 0 1177000 -200.04555 -200.04555 0.0096533929 -0.026059734 0.09135415 -0.036334237 -200.04555 0 1177100 -200.04555 -200.04555 0.15090707 0.086128912 0.12533351 0.24125879 -200.04555 0 1177200 -200.04555 -200.04555 0.013857817 0.01129796 0.048884215 -0.018608725 -200.04555 0 1177300 -200.04555 -200.04555 -0.03566102 -0.076524914 -0.04538988 0.014931733 -200.04555 0 1177400 -200.04555 -200.04555 0.010729074 0.008067735 0.042005015 -0.017885527 -200.04555 0 1177500 -200.04555 -200.04555 0.0015383419 0.0012461121 0.00041181003 0.0029571036 -200.04555 0 1177600 -200.04555 -200.04555 -0.0013582016 -0.0041367506 -0.0018311262 0.0018932718 -200.04555 0 1177700 -200.04555 -200.04555 0.00010078331 0.00042128495 8.1497562e-05 -0.00020043258 -200.04555 0 1177800 -200.04555 -200.04555 -8.7230227e-06 -1.1550987e-05 -1.0924321e-05 -3.6937602e-06 -200.04555 0 1177826 -200.04555 -200.04555 -1.9414406e-08 3.2532991e-08 -4.8016177e-08 -4.2760033e-08 -200.04555 0 Loop time of 11.3568 on 1 procs for 1062 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.044417885 -200.045554659 -200.045554659 Force two-norm initial, final = 0.416703 2.81578e-08 Force max component initial, final = 0.380215 5.91912e-09 Final line search alpha, max atom move = 0.5 2.95956e-09 Iterations, force evaluations = 1062 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.532 | 10.532 | 10.532 | 0.0 | 92.74 Neigh | 0.27715 | 0.27715 | 0.27715 | 0.0 | 2.44 Comm | 0.18249 | 0.18249 | 0.18249 | 0.0 | 1.61 Output | 0.00068474 | 0.00068474 | 0.00068474 | 0.0 | 0.01 Modify | 0.0021899 | 0.0021899 | 0.0021899 | 0.0 | 0.02 Other | | 0.3622 | | | 3.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74758 ave 74758 max 74758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74758 Ave neighs/atom = 644.466 Neighbor list builds = 100 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1177826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177826 -200.10193 -200.10193 -19.588404 44.110274 9.6020509 -112.47754 -200.10193 0 1177900 -200.10357 -200.10357 -0.0026324346 0.70975013 -0.32373135 -0.39391609 -200.10357 0 1178000 -200.1036 -200.1036 0.096438105 -0.05069301 0.22057701 0.11943031 -200.1036 0 1178100 -200.10361 -200.10361 0.36351429 0.52765775 0.1800277 0.38285743 -200.10361 0 1178200 -200.10361 -200.10361 -0.012865666 -0.047752235 -0.021415456 0.030570693 -200.10361 0 1178300 -200.10361 -200.10361 0.0025412212 -0.0013860507 0.005495497 0.0035142171 -200.10361 0 1178400 -200.10361 -200.10361 -0.0010496629 0.0027800835 -0.0039624007 -0.0019666716 -200.10361 0 1178500 -200.10361 -200.10361 0.0022323589 -0.0014398321 0.0026870995 0.0054498094 -200.10361 0 1178600 -200.10361 -200.10361 -0.00078995357 -0.0030541022 -0.00066691942 0.0013511609 -200.10361 0 1178700 -200.10361 -200.10361 -0.00015463408 -0.00038682715 -0.00036232829 0.00028525321 -200.10361 0 1178800 -200.10361 -200.10361 -7.2614938e-05 0.0004942609 -0.00026719888 -0.00044490684 -200.10361 0 1178900 -200.10361 -200.10361 2.4542252e-06 -4.508895e-05 -5.6985555e-05 0.00010943718 -200.10361 0 1178910 -200.10361 -200.10361 6.1027047e-08 -1.8012827e-05 1.4611722e-05 3.5841868e-06 -200.10361 0 Loop time of 11.4583 on 1 procs for 1084 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.10193248 -200.103609091 -200.103609091 Force two-norm initial, final = 0.499012 3.25712e-07 Force max component initial, final = 0.456428 8.52482e-08 Final line search alpha, max atom move = 0.5 4.26241e-08 Iterations, force evaluations = 1084 2167 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.656 | 10.656 | 10.656 | 0.0 | 93.00 Neigh | 0.2173 | 0.2173 | 0.2173 | 0.0 | 1.90 Comm | 0.18868 | 0.18868 | 0.18868 | 0.0 | 1.65 Output | 0.00063777 | 0.00063777 | 0.00063777 | 0.0 | 0.01 Modify | 0.0022585 | 0.0022585 | 0.0022585 | 0.0 | 0.02 Other | | 0.393 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74782 ave 74782 max 74782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74782 Ave neighs/atom = 644.672 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 : 1178910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178910 -200.16848 -200.16848 -22.422307 48.250269 12.675757 -128.19295 -200.16848 0 1179000 -200.17061 -200.17061 -0.93367169 0.59482889 -1.2621539 -2.13369 -200.17061 0 1179100 -200.1707 -200.1707 0.66150652 1.2806244 -0.47185754 1.1757527 -200.1707 0 1179200 -200.17071 -200.17071 0.042628708 0.043847739 0.041193177 0.042845207 -200.17071 0 1179300 -200.17071 -200.17071 0.17613348 0.052583638 0.33508516 0.14073162 -200.17071 0 1179400 -200.17071 -200.17071 -0.0067506674 -0.0067419081 -0.012579707 -0.00093038702 -200.17071 0 1179500 -200.17071 -200.17071 0.00097212133 -0.0017087931 0.0045304317 9.4725423e-05 -200.17071 0 1179600 -200.17071 -200.17071 0.00027887452 0.001800961 -0.00080387082 -0.00016046661 -200.17071 0 1179611 -200.17071 -200.17071 -1.0894901e-05 -0.00053924961 0.00010518877 0.00040137614 -200.17071 0 Loop time of 7.99486 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 = -200.168484615 -200.17071427 -200.17071427 Force two-norm initial, final = 0.566402 2.78497e-06 Force max component initial, final = 0.520084 2.18668e-06 Final line search alpha, max atom move = 1 2.18668e-06 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9277 | 6.9277 | 6.9277 | 0.0 | 86.65 Neigh | 0.61761 | 0.61761 | 0.61761 | 0.0 | 7.73 Comm | 0.16786 | 0.16786 | 0.16786 | 0.0 | 2.10 Output | 0.00041056 | 0.00041056 | 0.00041056 | 0.0 | 0.01 Modify | 0.0014012 | 0.0014012 | 0.0014012 | 0.0 | 0.02 Other | | 0.2799 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9374 ave 9374 max 9374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74862 ave 74862 max 74862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74862 Ave neighs/atom = 645.362 Neighbor list builds = 213 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1179611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179611 -200.24232 -200.24232 -24.918921 49.483202 16.077432 -140.3174 -200.24232 0 1179700 -200.24497 -200.24497 0.38374076 -0.58056866 0.033847284 1.6979436 -200.24497 0 1179800 -200.24503 -200.24503 -0.21533985 -0.1174248 -0.048858006 -0.47973674 -200.24503 0 1179900 -200.24504 -200.24504 -1.7020012 -1.2407737 -1.8378598 -2.02737 -200.24504 0 1180000 -200.24505 -200.24505 -0.20714951 -0.12788084 -0.24114913 -0.25241857 -200.24505 0 1180100 -200.24505 -200.24505 -0.26483492 -0.32785058 -0.23972334 -0.22693083 -200.24505 0 1180200 -200.24505 -200.24505 -0.015366066 -0.016083225 0.0051900184 -0.035204992 -200.24505 0 1180300 -200.24505 -200.24505 0.0012244968 0.030071037 0.014462305 -0.040859851 -200.24505 0 1180400 -200.24505 -200.24505 0.00012241854 0.0012051693 0.00054565556 -0.0013835692 -200.24505 0 1180500 -200.24505 -200.24505 5.2575703e-07 1.2180803e-06 1.8664507e-06 -1.5072599e-06 -200.24505 0 1180600 -200.24505 -200.24505 -5.6552414e-08 -8.3754085e-08 -1.3674247e-07 5.0839308e-08 -200.24505 0 1180700 -200.24505 -200.24505 -9.7129428e-10 -7.5556587e-10 8.871053e-10 -3.0454223e-09 -200.24505 0 1180746 -200.24505 -200.24505 3.1109631e-09 -3.9014341e-09 -1.0072075e-10 1.3335044e-08 -200.24505 0 Loop time of 12.6244 on 1 procs for 1135 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.242322672 -200.245054071 -200.245054071 Force two-norm initial, final = 0.616233 5.65058e-11 Force max component initial, final = 0.569127 5.4098e-11 Final line search alpha, max atom move = 1 5.4098e-11 Iterations, force evaluations = 1135 2270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.115 | 11.115 | 11.115 | 0.0 | 88.05 Neigh | 0.717 | 0.717 | 0.717 | 0.0 | 5.68 Comm | 0.26629 | 0.26629 | 0.26629 | 0.0 | 2.11 Output | 0.00064731 | 0.00064731 | 0.00064731 | 0.0 | 0.01 Modify | 0.0023224 | 0.0023224 | 0.0023224 | 0.0 | 0.02 Other | | 0.5229 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74978 ave 74978 max 74978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74978 Ave neighs/atom = 646.362 Neighbor list builds = 246 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1180746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180746 -200.32115 -200.32115 -25.881047 48.329506 20.54667 -146.51932 -200.32115 0 1180800 -200.32409 -200.32409 0.85506846 3.6055276 -1.6628983 0.62257612 -200.32409 0 1180900 -200.32423 -200.32423 -0.41347521 -0.55552066 0.69332968 -1.3782347 -200.32423 0 1181000 -200.32423 -200.32423 -0.53308833 -0.3719327 -0.59844346 -0.62888882 -200.32423 0 1181100 -200.32424 -200.32424 -0.040872923 0.028338425 -0.058509925 -0.09244727 -200.32424 0 1181200 -200.32424 -200.32424 0.068417394 0.042492873 0.039902105 0.1228572 -200.32424 0 1181300 -200.32424 -200.32424 -0.0015862811 0.0079942149 0.0013090598 -0.014062118 -200.32424 0 1181400 -200.32424 -200.32424 -0.0067053137 -0.0058500804 -0.018621249 0.0043553883 -200.32424 0 1181500 -200.32424 -200.32424 -0.0045754334 -0.0067520849 0.00087314929 -0.0078473644 -200.32424 0 1181600 -200.32424 -200.32424 0.0021356623 0.00093969631 0.0031680782 0.0022992124 -200.32424 0 1181700 -200.32424 -200.32424 -0.00036831427 -0.0016324325 -0.00017366497 0.00070115462 -200.32424 0 1181800 -200.32424 -200.32424 4.4021294e-06 -1.5135391e-05 1.2747571e-05 1.5594208e-05 -200.32424 0 1181846 -200.32424 -200.32424 -7.8149602e-09 -1.6164258e-07 2.0663578e-07 -6.8438074e-08 -200.32424 0 Loop time of 11.901 on 1 procs for 1100 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.321150165 -200.324236382 -200.324236382 Force two-norm initial, final = 0.641047 8.23173e-09 Force max component initial, final = 0.594116 2.35854e-09 Final line search alpha, max atom move = 0.5 1.17927e-09 Iterations, force evaluations = 1100 2200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.867 | 10.867 | 10.867 | 0.0 | 91.31 Neigh | 0.33627 | 0.33627 | 0.33627 | 0.0 | 2.83 Comm | 0.20661 | 0.20661 | 0.20661 | 0.0 | 1.74 Output | 0.00068998 | 0.00068998 | 0.00068998 | 0.0 | 0.01 Modify | 0.0022507 | 0.0022507 | 0.0022507 | 0.0 | 0.02 Other | | 0.4886 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75018 ave 75018 max 75018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75018 Ave neighs/atom = 646.707 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 : 1181846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181846 -200.40205 -200.40205 -26.584377 42.952799 25.424565 -148.1305 -200.40205 0 1181900 -200.40498 -200.40498 1.7625788 9.8327124 1.0173534 -5.5623292 -200.40498 0 1182000 -200.40527 -200.40527 3.3287153 3.0624429 7.0754676 -0.15176455 -200.40527 0 1182100 -200.40528 -200.40528 -0.74225812 -0.53302287 -0.84574374 -0.84800776 -200.40528 0 1182200 -200.40528 -200.40528 -0.014124826 -0.061354828 0.083615985 -0.064635637 -200.40528 0 1182300 -200.40528 -200.40528 -0.098825539 -0.0031464396 0.18490593 -0.4782361 -200.40528 0 1182400 -200.40528 -200.40528 -0.030211908 0.03330916 -0.1532544 0.029309514 -200.40528 0 1182500 -200.40528 -200.40528 -0.0037562697 -0.0045940673 -0.012838399 0.006163657 -200.40528 0 1182600 -200.40528 -200.40528 -0.011361526 0.023810656 0.051005388 -0.10890062 -200.40528 0 1182700 -200.40528 -200.40528 -0.0005235908 -0.0053517822 0.0033405991 0.00044041076 -200.40528 0 1182748 -200.40528 -200.40528 -0.0050012876 -0.0096702553 0.00098585545 -0.0063194628 -200.40528 0 Loop time of 10.0031 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 = -200.402046641 -200.405280745 -200.405280745 Force two-norm initial, final = 0.643865 4.7169e-05 Force max component initial, final = 0.600478 3.91792e-05 Final line search alpha, max atom move = 1 3.91792e-05 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8692 | 8.8692 | 8.8692 | 0.0 | 88.66 Neigh | 0.59729 | 0.59729 | 0.59729 | 0.0 | 5.97 Comm | 0.15117 | 0.15117 | 0.15117 | 0.0 | 1.51 Output | 0.00054598 | 0.00054598 | 0.00054598 | 0.0 | 0.01 Modify | 0.0018322 | 0.0018322 | 0.0018322 | 0.0 | 0.02 Other | | 0.3831 | | | 3.83 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: 74814 ave 74814 max 74814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74814 Ave neighs/atom = 644.948 Neighbor list builds = 182 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 : 1182748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182748 -200.4815 -200.4815 -25.739729 34.098875 31.293338 -142.6114 -200.4815 0 1182800 -200.48444 -200.48444 3.5259449 1.2015203 5.2648692 4.1114451 -200.48444 0 1182900 -200.4846 -200.4846 0.18795124 0.14015322 0.099833718 0.32386679 -200.4846 0 1183000 -200.48461 -200.48461 0.21919981 0.69264886 -0.072873441 0.037824029 -200.48461 0 1183100 -200.48461 -200.48461 0.1161771 0.25297379 0.069552928 0.026004576 -200.48461 0 1183200 -200.48461 -200.48461 -0.11855688 -0.10194424 -0.0085686467 -0.24515775 -200.48461 0 1183300 -200.48461 -200.48461 -0.0067434483 -0.0072080524 -0.0064823982 -0.0065398943 -200.48461 0 1183335 -200.48461 -200.48461 0.00504975 0.0034994582 0.005105374 0.0065444179 -200.48461 0 Loop time of 6.47352 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 = -200.481502468 -200.484607842 -200.484607842 Force two-norm initial, final = 0.617718 4.51525e-05 Force max component initial, final = 0.577943 2.65292e-05 Final line search alpha, max atom move = 1 2.65292e-05 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7818 | 5.7818 | 5.7818 | 0.0 | 89.31 Neigh | 0.28067 | 0.28067 | 0.28067 | 0.0 | 4.34 Comm | 0.13132 | 0.13132 | 0.13132 | 0.0 | 2.03 Output | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.01 Modify | 0.0011728 | 0.0011728 | 0.0011728 | 0.0 | 0.02 Other | | 0.2782 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74826 ave 74826 max 74826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74826 Ave neighs/atom = 645.052 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 : 1183335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183335 -200.5556 -200.5556 -23.622088 21.877328 37.482566 -130.22616 -200.5556 0 1183400 -200.55819 -200.55819 4.3046184 -5.4621253 7.090294 11.285687 -200.55819 0 1183500 -200.55827 -200.55827 -2.6381898 1.4659232 -4.7263584 -4.6541342 -200.55827 0 1183600 -200.55828 -200.55828 -0.022355178 -0.042912173 -0.043111351 0.018957988 -200.55828 0 1183700 -200.55828 -200.55828 0.50871816 0.075710639 0.83727264 0.6131712 -200.55828 0 1183800 -200.55828 -200.55828 -0.023414922 -0.035284317 0.0063396495 -0.041300098 -200.55828 0 1183900 -200.55828 -200.55828 -0.00066347429 1.8047758e-05 -0.00072546691 -0.0012830037 -200.55828 0 1184000 -200.55828 -200.55828 -3.4145714e-06 2.640679e-05 -5.1751415e-06 -3.1475363e-05 -200.55828 0 1184100 -200.55828 -200.55828 -7.2469507e-07 -7.0827393e-06 4.8601914e-06 4.8462724e-08 -200.55828 0 1184200 -200.55828 -200.55828 1.425634e-07 5.2450278e-07 -1.5334468e-07 5.6532116e-08 -200.55828 0 1184300 -200.55828 -200.55828 -1.8032253e-08 -3.5827572e-08 -6.166359e-10 -1.7652551e-08 -200.55828 0 1184351 -200.55828 -200.55828 8.9071736e-09 1.3812873e-08 1.0602973e-08 2.305675e-09 -200.55828 0 Loop time of 11.0445 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 = -200.555597355 -200.558280468 -200.558280468 Force two-norm initial, final = 0.565599 7.19302e-11 Force max component initial, final = 0.527612 5.59406e-11 Final line search alpha, max atom move = 1 5.59406e-11 Iterations, force evaluations = 1016 2031 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.029 | 10.029 | 10.029 | 0.0 | 90.80 Neigh | 0.38983 | 0.38983 | 0.38983 | 0.0 | 3.53 Comm | 0.18892 | 0.18892 | 0.18892 | 0.0 | 1.71 Output | 0.00057626 | 0.00057626 | 0.00057626 | 0.0 | 0.01 Modify | 0.0020449 | 0.0020449 | 0.0020449 | 0.0 | 0.02 Other | | 0.4343 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74838 ave 74838 max 74838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74838 Ave neighs/atom = 645.155 Neighbor list builds = 129 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 : 1184351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184351 -200.6203 -200.6203 -20.400911 6.5597914 43.911247 -111.67377 -200.6203 0 1184400 -200.62207 -200.62207 1.033185 0.23993831 -6.194586 9.0542028 -200.62207 0 1184500 -200.62227 -200.62227 -3.4784351 -4.0985521 -2.6345206 -3.7022325 -200.62227 0 1184600 -200.62233 -200.62233 2.2566526 0.72517643 3.1334493 2.9113322 -200.62233 0 1184700 -200.62234 -200.62234 0.014228784 -0.18882186 0.73254424 -0.50103603 -200.62234 0 1184800 -200.62234 -200.62234 0.011192883 -0.020795142 0.11788491 -0.063511118 -200.62234 0 1184900 -200.62234 -200.62234 0.0075203002 0.0057412073 0.0035179574 0.013301736 -200.62234 0 1185000 -200.62234 -200.62234 0.00013799004 0.0013458281 -0.0009046258 -2.7232137e-05 -200.62234 0 1185057 -200.62234 -200.62234 -1.2370384e-06 1.1791428e-05 -1.7095479e-05 1.592936e-06 -200.62234 0 Loop time of 8.60331 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.620295913 -200.622342415 -200.622342415 Force two-norm initial, final = 0.494943 3.9164e-06 Force max component initial, final = 0.452342 9.11298e-07 Final line search alpha, max atom move = 0.5 4.55649e-07 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0179 | 7.0179 | 7.0179 | 0.0 | 81.57 Neigh | 1.1547 | 1.1547 | 1.1547 | 0.0 | 13.42 Comm | 0.18975 | 0.18975 | 0.18975 | 0.0 | 2.21 Output | 0.00042295 | 0.00042295 | 0.00042295 | 0.0 | 0.00 Modify | 0.0095909 | 0.0095909 | 0.0095909 | 0.0 | 0.11 Other | | 0.231 | | | 2.69 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: 74910 ave 74910 max 74910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74910 Ave neighs/atom = 645.776 Neighbor list builds = 386 Dangerous builds = 290 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1185057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185057 -200.67208 -200.67208 -16.184489 -10.858991 50.262631 -87.957107 -200.67208 0 1185100 -200.67331 -200.67331 -9.0761891 -15.405682 -18.680544 6.8576587 -200.67331 0 1185200 -200.67338 -200.67338 -0.55814676 0.76821359 0.060411505 -2.5030654 -200.67338 0 1185300 -200.6734 -200.6734 0.36815103 1.021675 0.093069635 -0.010291581 -200.6734 0 1185400 -200.6734 -200.6734 0.65859777 0.65268139 0.15377541 1.1693365 -200.6734 0 1185500 -200.67341 -200.67341 0.019996205 0.0033903664 0.046930037 0.0096682113 -200.67341 0 1185600 -200.67341 -200.67341 0.012483089 -0.00044259706 0.024312851 0.013579013 -200.67341 0 1185700 -200.67341 -200.67341 0.00015783603 1.4244005e-05 8.5885654e-05 0.00037337842 -200.67341 0 1185800 -200.67341 -200.67341 7.1384796e-05 1.5651747e-05 0.00012266041 7.5842231e-05 -200.67341 0 1185900 -200.67341 -200.67341 7.8100233e-07 1.8814646e-05 -4.3472726e-06 -1.2124366e-05 -200.67341 0 1186000 -200.67341 -200.67341 6.6846662e-08 1.1529943e-07 1.7102711e-07 -8.5786561e-08 -200.67341 0 1186100 -200.67341 -200.67341 -4.422132e-08 -5.2389794e-08 -5.4641504e-08 -2.5632662e-08 -200.67341 0 1186200 -200.67341 -200.67341 1.4041645e-09 -3.0442649e-09 2.3350124e-10 7.023257e-09 -200.67341 0 1186207 -200.67341 -200.67341 -2.6548795e-11 -3.8097015e-10 7.4469475e-10 -4.4337098e-10 -200.67341 0 Loop time of 12.7096 on 1 procs for 1150 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.672080461 -200.673405622 -200.673405622 Force two-norm initial, final = 0.418768 5.05723e-12 Force max component initial, final = 0.356207 3.01463e-12 Final line search alpha, max atom move = 1 3.01463e-12 Iterations, force evaluations = 1150 2299 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.341 | 11.341 | 11.341 | 0.0 | 89.23 Neigh | 0.67705 | 0.67705 | 0.67705 | 0.0 | 5.33 Comm | 0.2373 | 0.2373 | 0.2373 | 0.0 | 1.87 Output | 0.00068879 | 0.00068879 | 0.00068879 | 0.0 | 0.01 Modify | 0.0023711 | 0.0023711 | 0.0023711 | 0.0 | 0.02 Other | | 0.4511 | | | 3.55 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: 74922 ave 74922 max 74922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74922 Ave neighs/atom = 645.879 Neighbor list builds = 208 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1186207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186207 -200.70853 -200.70853 -10.851092 -27.766907 56.186877 -60.973245 -200.70853 0 1186300 -200.70919 -200.70919 -1.7223366 1.2196719 1.8902859 -8.2769677 -200.70919 0 1186400 -200.70921 -200.70921 -0.18730442 -1.4871816 1.0187855 -0.09351712 -200.70921 0 1186500 -200.70922 -200.70922 0.37180644 -0.027006541 0.35591109 0.78651475 -200.70922 0 1186600 -200.70922 -200.70922 -0.02167921 0.080363587 0.051181285 -0.1965825 -200.70922 0 1186700 -200.70922 -200.70922 -0.038584516 -0.073535652 -0.067893495 0.025675598 -200.70922 0 1186800 -200.70922 -200.70922 -0.0094658243 0.017948286 0.068786226 -0.11513198 -200.70922 0 1186900 -200.70922 -200.70922 -0.060296324 -0.078172238 -0.086513987 -0.016202749 -200.70922 0 1187000 -200.70922 -200.70922 0.0011042504 0.0030332044 0.0055297109 -0.0052501641 -200.70922 0 1187100 -200.70922 -200.70922 -0.00086453676 -0.0046912589 -0.014645557 0.016743206 -200.70922 0 1187200 -200.70922 -200.70922 -0.00078045268 -0.0010176455 -0.0015686326 0.00024492008 -200.70922 0 1187300 -200.70922 -200.70922 1.0095387e-05 0.00013196553 -0.00012514412 2.3464752e-05 -200.70922 0 1187400 -200.70922 -200.70922 1.7570454e-06 -2.3396439e-05 1.3312753e-05 1.5354822e-05 -200.70922 0 1187500 -200.70922 -200.70922 5.2247091e-05 0.00015669946 -6.7200259e-05 6.7242072e-05 -200.70922 0 1187505 -200.70922 -200.70922 -6.7260017e-07 -6.6837875e-06 4.4476163e-06 2.1837079e-07 -200.70922 0 Loop time of 13.9636 on 1 procs for 1298 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.708528817 -200.709217634 -200.709217634 Force two-norm initial, final = 0.357638 9.13734e-08 Force max component initial, final = 0.246892 2.70657e-08 Final line search alpha, max atom move = 1 2.70657e-08 Iterations, force evaluations = 1298 2596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.84 | 12.84 | 12.84 | 0.0 | 91.96 Neigh | 0.41649 | 0.41649 | 0.41649 | 0.0 | 2.98 Comm | 0.21915 | 0.21915 | 0.21915 | 0.0 | 1.57 Output | 0.00073695 | 0.00073695 | 0.00073695 | 0.0 | 0.01 Modify | 0.0026338 | 0.0026338 | 0.0026338 | 0.0 | 0.02 Other | | 0.4842 | | | 3.47 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: 74946 ave 74946 max 74946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74946 Ave neighs/atom = 646.086 Neighbor list builds = 134 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1187505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187505 -200.72889 -200.72889 -5.7584149 -43.698436 59.979958 -33.556766 -200.72889 0 1187600 -200.72916 -200.72916 0.37385714 0.3210642 -0.89415683 1.6946641 -200.72916 0 1187700 -200.72916 -200.72916 -0.31885917 -0.45844843 -0.23408186 -0.26404721 -200.72916 0 1187800 -200.72916 -200.72916 0.02888435 0.29763092 0.046444036 -0.2574219 -200.72916 0 1187900 -200.72916 -200.72916 -0.010130784 -0.040656947 -0.034799839 0.045064434 -200.72916 0 1188000 -200.72916 -200.72916 -0.0056695824 0.021434985 0.015082148 -0.05352588 -200.72916 0 1188100 -200.72916 -200.72916 -0.026723354 -0.050045735 -0.021163473 -0.008960853 -200.72916 0 1188200 -200.72916 -200.72916 0.001804526 0.00087221029 -0.00062504439 0.0051664122 -200.72916 0 1188300 -200.72916 -200.72916 9.0920127e-07 5.7740174e-05 1.8945852e-05 -7.3958421e-05 -200.72916 0 1188400 -200.72916 -200.72916 1.3721001e-08 1.5359292e-08 2.5437377e-08 3.6633214e-10 -200.72916 0 1188500 -200.72916 -200.72916 -1.3870674e-08 -1.9608582e-08 -1.3651342e-08 -8.3520986e-09 -200.72916 0 1188572 -200.72916 -200.72916 -9.9268889e-10 6.0062197e-10 -4.1218234e-10 -3.1665063e-09 -200.72916 0 Loop time of 11.2053 on 1 procs for 1067 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.728885867 -200.729159457 -200.729159457 Force two-norm initial, final = 0.330989 2.07354e-11 Force max component initial, final = 0.242847 1.28218e-11 Final line search alpha, max atom move = 1 1.28218e-11 Iterations, force evaluations = 1067 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.483 | 10.483 | 10.483 | 0.0 | 93.55 Neigh | 0.13627 | 0.13627 | 0.13627 | 0.0 | 1.22 Comm | 0.16479 | 0.16479 | 0.16479 | 0.0 | 1.47 Output | 0.0005765 | 0.0005765 | 0.0005765 | 0.0 | 0.01 Modify | 0.010395 | 0.010395 | 0.010395 | 0.0 | 0.09 Other | | 0.4106 | | | 3.66 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: 74862 ave 74862 max 74862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74862 Ave neighs/atom = 645.362 Neighbor list builds = 34 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1188572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188572 -200.73418 -200.73418 -1.1856565 -56.729291 61.600248 -8.4279269 -200.73418 0 1188600 -200.73429 -200.73429 -0.65506044 0.077360847 -0.051796734 -1.9907454 -200.73429 0 1188700 -200.73429 -200.73429 -0.46662903 -0.32051779 -0.36548378 -0.71388551 -200.73429 0 1188800 -200.73429 -200.73429 0.30638173 0.42530276 0.15420802 0.33963442 -200.73429 0 1188900 -200.73429 -200.73429 -0.17783912 -0.22260577 -0.17632879 -0.13458281 -200.73429 0 1189000 -200.73429 -200.73429 -0.0032408921 -0.019819508 0.0050097618 0.0050870702 -200.73429 0 1189100 -200.73429 -200.73429 -0.0036288557 -0.0025571381 -0.00049130462 -0.0078381245 -200.73429 0 1189200 -200.73429 -200.73429 -0.006725367 -0.005385679 -0.0077474742 -0.0070429478 -200.73429 0 1189300 -200.73429 -200.73429 -0.00023737887 -0.00051526314 -0.00032518325 0.00012830978 -200.73429 0 1189400 -200.73429 -200.73429 1.1080285e-08 6.5795868e-08 -4.1402627e-08 8.8476138e-09 -200.73429 0 1189500 -200.73429 -200.73429 1.5105245e-09 -3.2020526e-08 2.5564761e-08 1.0987339e-08 -200.73429 0 1189600 -200.73429 -200.73429 3.7539821e-10 7.1159176e-10 -8.0881966e-11 4.9548483e-10 -200.73429 0 1189700 -200.73429 -200.73429 -3.5769754e-10 1.9926364e-10 -4.2832535e-11 -1.2295237e-09 -200.73429 0 1189800 -200.73429 -200.73429 -4.0637857e-10 5.5078041e-11 -7.6756263e-10 -5.0665112e-10 -200.73429 0 1189841 -200.73429 -200.73429 -3.6433196e-10 -2.068504e-09 7.3461379e-10 2.408943e-10 -200.73429 0 Loop time of 13.2223 on 1 procs for 1269 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.734184833 -200.734293876 -200.734293876 Force two-norm initial, final = 0.340871 9.13428e-12 Force max component initial, final = 0.249395 8.37748e-12 Final line search alpha, max atom move = 1 8.37748e-12 Iterations, force evaluations = 1269 2538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.383 | 12.383 | 12.383 | 0.0 | 93.65 Neigh | 0.09436 | 0.09436 | 0.09436 | 0.0 | 0.71 Comm | 0.22682 | 0.22682 | 0.22682 | 0.0 | 1.72 Output | 0.00079274 | 0.00079274 | 0.00079274 | 0.0 | 0.01 Modify | 0.0025465 | 0.0025465 | 0.0025465 | 0.0 | 0.02 Other | | 0.5147 | | | 3.89 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: 74810 ave 74810 max 74810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74810 Ave neighs/atom = 644.914 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 : 1189841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189841 -200.72706 -200.72706 1.6285814 -66.569892 60.070237 11.385399 -200.72706 0 1189900 -200.72719 -200.72719 0.36250378 -0.199651 -0.43126799 1.7184303 -200.72719 0 1190000 -200.72719 -200.72719 0.035799928 0.037055374 0.0092235008 0.061120908 -200.72719 0 1190100 -200.72719 -200.72719 0.020307251 0.02790297 0.050361693 -0.017342908 -200.72719 0 1190191 -200.72719 -200.72719 0.0067623129 0.0070380889 0.0051506086 0.0080982413 -200.72719 0 Loop time of 3.7042 on 1 procs for 350 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 = -200.727056805 -200.727188247 -200.727188247 Force two-norm initial, final = 0.366099 5.29872e-05 Force max component initial, final = 0.269512 3.2785e-05 Final line search alpha, max atom move = 1 3.2785e-05 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3973 | 3.3973 | 3.3973 | 0.0 | 91.72 Neigh | 0.047352 | 0.047352 | 0.047352 | 0.0 | 1.28 Comm | 0.079672 | 0.079672 | 0.079672 | 0.0 | 2.15 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.00 Modify | 0.00071979 | 0.00071979 | 0.00071979 | 0.0 | 0.02 Other | | 0.179 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74406 ave 74406 max 74406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74406 Ave neighs/atom = 641.431 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1190191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190191 -200.71103 -200.71103 4.6431329 -70.014648 56.797098 27.146948 -200.71103 0 1190200 -200.71121 -200.71121 -0.6015592 -1.0591292 0.96805337 -1.7136018 -200.71121 0 1190300 -200.71126 -200.71126 -0.14586113 -0.16761588 0.020509256 -0.29047676 -200.71126 0 1190400 -200.71126 -200.71126 -0.09728333 0.0082492368 0.14609186 -0.44619109 -200.71126 0 1190500 -200.71126 -200.71126 0.0012534962 0.0098302843 0.034612109 -0.040681905 -200.71126 0 1190600 -200.71126 -200.71126 -0.0035265114 -0.0058203602 0.023765139 -0.028524313 -200.71126 0 1190700 -200.71126 -200.71126 -0.010370651 -0.01375175 -0.0072444871 -0.010115717 -200.71126 0 1190800 -200.71126 -200.71126 0.00016592131 -0.0010345031 0.0001609734 0.0013712936 -200.71126 0 1190900 -200.71126 -200.71126 -0.0003333052 -0.0016928374 -0.00083218944 0.0015251112 -200.71126 0 1191000 -200.71126 -200.71126 4.9371471e-05 -2.3268706e-05 0.0001271367 4.4246424e-05 -200.71126 0 1191100 -200.71126 -200.71126 1.6787305e-06 2.9217221e-06 3.1382045e-06 -1.0237351e-06 -200.71126 0 1191200 -200.71126 -200.71126 8.3961743e-08 1.1906639e-06 -9.5731584e-07 1.8537213e-08 -200.71126 0 1191300 -200.71126 -200.71126 -9.4729151e-07 -1.4128215e-06 -1.5284264e-06 9.9373406e-08 -200.71126 0 1191400 -200.71126 -200.71126 -4.3898123e-09 -5.8714031e-09 -1.21131e-09 -6.0867239e-09 -200.71126 0 1191500 -200.71126 -200.71126 -5.4027384e-10 -4.1882612e-10 1.2797914e-10 -1.3299745e-09 -200.71126 0 1191560 -200.71126 -200.71126 -1.4724177e-10 -4.9993039e-10 8.7192033e-11 -2.8986958e-11 -200.71126 0 Loop time of 14.4485 on 1 procs for 1369 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.711031054 -200.711258767 -200.711258767 Force two-norm initial, final = 0.381878 2.49481e-12 Force max component initial, final = 0.283461 2.02496e-12 Final line search alpha, max atom move = 1 2.02496e-12 Iterations, force evaluations = 1369 2737 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.448 | 13.448 | 13.448 | 0.0 | 93.08 Neigh | 0.18482 | 0.18482 | 0.18482 | 0.0 | 1.28 Comm | 0.20975 | 0.20975 | 0.20975 | 0.0 | 1.45 Output | 0.00085735 | 0.00085735 | 0.00085735 | 0.0 | 0.01 Modify | 0.0027909 | 0.0027909 | 0.0027909 | 0.0 | 0.02 Other | | 0.6018 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74190 ave 74190 max 74190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74190 Ave neighs/atom = 639.569 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1191560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191560 -200.68998 -200.68998 6.9423473 -67.35242 51.53775 36.641712 -200.68998 0 1191600 -200.69027 -200.69027 -0.068576391 0.27094695 -0.22765737 -0.24901875 -200.69027 0 1191700 -200.69028 -200.69028 -0.24589217 -0.38263915 -0.22956676 -0.12547059 -200.69028 0 1191800 -200.69028 -200.69028 -0.054317905 -0.085542236 -0.10613956 0.028728076 -200.69028 0 1191900 -200.69028 -200.69028 0.038499677 0.097803221 -0.0087105146 0.026406324 -200.69028 0 1192000 -200.69028 -200.69028 0.013798937 -0.0095528072 0.007470712 0.043478905 -200.69028 0 1192100 -200.69028 -200.69028 -0.033469744 -0.022167866 -0.0044534776 -0.073787889 -200.69028 0 1192200 -200.69028 -200.69028 -0.0016617066 0.0038236041 0.00083617219 -0.009644896 -200.69028 0 1192300 -200.69028 -200.69028 0.001870693 0.00014748153 0.0064999598 -0.0010353625 -200.69028 0 1192400 -200.69028 -200.69028 -0.0028961854 -0.0043741614 -0.01107526 0.0067608649 -200.69028 0 1192500 -200.69028 -200.69028 -0.0019406934 -0.0027877793 -0.0020268496 -0.0010074512 -200.69028 0 1192600 -200.69028 -200.69028 -1.5365909e-05 -2.4816687e-05 -1.4394334e-05 -6.8867055e-06 -200.69028 0 1192618 -200.69028 -200.69028 -1.8254658e-06 1.4223047e-06 -4.7476131e-06 -2.1510891e-06 -200.69028 0 Loop time of 11.2174 on 1 procs for 1058 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.689977343 -200.690282979 -200.690282979 Force two-norm initial, final = 0.375251 5.42714e-08 Force max component initial, final = 0.272693 1.92168e-08 Final line search alpha, max atom move = 1 1.92168e-08 Iterations, force evaluations = 1058 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.387 | 10.387 | 10.387 | 0.0 | 92.60 Neigh | 0.19035 | 0.19035 | 0.19035 | 0.0 | 1.70 Comm | 0.15927 | 0.15927 | 0.15927 | 0.0 | 1.42 Output | 0.00062776 | 0.00062776 | 0.00062776 | 0.0 | 0.01 Modify | 0.0021355 | 0.0021355 | 0.0021355 | 0.0 | 0.02 Other | | 0.4781 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73926 ave 73926 max 73926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73926 Ave neighs/atom = 637.293 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 : 1192618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192618 -200.66752 -200.66752 7.4155833 -61.541713 44.513531 39.274932 -200.66752 0 1192700 -200.66783 -200.66783 -1.929176 -3.4961662 -2.3654904 0.074128579 -200.66783 0 1192800 -200.66784 -200.66784 -0.54672993 -1.3682363 -0.63763079 0.36567726 -200.66784 0 1192900 -200.66784 -200.66784 0.33936877 0.50956371 0.55123141 -0.042688804 -200.66784 0 1193000 -200.66784 -200.66784 0.11491763 0.024638482 0.12548818 0.19462623 -200.66784 0 1193100 -200.66784 -200.66784 0.094902957 0.12220644 0.1207219 0.041780536 -200.66784 0 1193200 -200.66784 -200.66784 0.056680259 -0.011719579 -0.061368186 0.24312854 -200.66784 0 1193300 -200.66784 -200.66784 -0.055573732 -0.14990468 -0.093486683 0.076670168 -200.66784 0 1193400 -200.66784 -200.66784 -0.00031598774 -0.0038108783 -0.0021159936 0.0049789087 -200.66784 0 1193500 -200.66784 -200.66784 4.6551751e-05 -0.00052958649 -0.00014612374 0.00081536548 -200.66784 0 1193600 -200.66784 -200.66784 -3.1995739e-05 3.7690446e-05 0.00010459686 -0.00023827453 -200.66784 0 1193675 -200.66784 -200.66784 -2.6034093e-09 -9.455152e-08 1.4956797e-07 -6.282668e-08 -200.66784 0 Loop time of 11.3388 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.667519387 -200.667837459 -200.667837459 Force two-norm initial, final = 0.347694 5.20072e-08 Force max component initial, final = 0.249179 9.40982e-09 Final line search alpha, max atom move = 0.5 4.70491e-09 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.534 | 10.534 | 10.534 | 0.0 | 92.90 Neigh | 0.21208 | 0.21208 | 0.21208 | 0.0 | 1.87 Comm | 0.1961 | 0.1961 | 0.1961 | 0.0 | 1.73 Output | 0.00058103 | 0.00058103 | 0.00058103 | 0.0 | 0.01 Modify | 0.010339 | 0.010339 | 0.010339 | 0.0 | 0.09 Other | | 0.3856 | | | 3.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73906 ave 73906 max 73906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73906 Ave neighs/atom = 637.121 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 : 1193675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193675 -200.64678 -200.64678 6.6453337 -51.941802 35.864776 36.013027 -200.64678 0 1193700 -200.64701 -200.64701 4.618205 4.1835467 2.5851602 7.085908 -200.64701 0 1193800 -200.64702 -200.64702 1.5890622 2.0422827 1.3271797 1.3977243 -200.64702 0 1193900 -200.64703 -200.64703 0.44883082 0.9539099 -0.21300553 0.60558809 -200.64703 0 1194000 -200.64703 -200.64703 0.23925532 0.65589267 -0.00039527604 0.062268562 -200.64703 0 1194100 -200.64703 -200.64703 0.12567003 0.11306931 0.19842765 0.065513139 -200.64703 0 1194200 -200.64703 -200.64703 0.034160373 -0.010774905 0.041434797 0.071821228 -200.64703 0 1194300 -200.64703 -200.64703 -0.0076997871 -0.0086669961 0.01531247 -0.029744835 -200.64703 0 1194400 -200.64703 -200.64703 0.0063424006 0.015761631 -0.0058347334 0.0091003045 -200.64703 0 1194500 -200.64703 -200.64703 0.0035851137 0.00022895947 0.0033087397 0.0072176419 -200.64703 0 1194600 -200.64703 -200.64703 1.863719e-05 1.3008407e-05 3.2570563e-05 1.0332601e-05 -200.64703 0 1194700 -200.64703 -200.64703 3.9881202e-07 6.2884218e-07 5.2649685e-07 4.1097038e-08 -200.64703 0 1194800 -200.64703 -200.64703 -8.1090541e-09 -1.3251314e-08 -1.4794825e-08 3.718977e-09 -200.64703 0 1194900 -200.64703 -200.64703 5.1369992e-09 3.4419021e-09 8.5556212e-09 3.4134742e-09 -200.64703 0 1195000 -200.64703 -200.64703 1.0155271e-09 3.7017249e-10 1.9090149e-09 7.6739388e-10 -200.64703 0 1195048 -200.64703 -200.64703 -5.8813699e-10 -7.4228271e-10 -9.209931e-10 -1.0113516e-10 -200.64703 0 Loop time of 14.4197 on 1 procs for 1373 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.646775254 -200.647030174 -200.647030174 Force two-norm initial, final = 0.295752 7.50264e-12 Force max component initial, final = 0.21032 3.72869e-12 Final line search alpha, max atom move = 1 3.72869e-12 Iterations, force evaluations = 1373 2746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.465 | 13.465 | 13.465 | 0.0 | 93.38 Neigh | 0.1103 | 0.1103 | 0.1103 | 0.0 | 0.76 Comm | 0.23892 | 0.23892 | 0.23892 | 0.0 | 1.66 Output | 0.00081611 | 0.00081611 | 0.00081611 | 0.0 | 0.01 Modify | 0.0027707 | 0.0027707 | 0.0027707 | 0.0 | 0.02 Other | | 0.6015 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74118 ave 74118 max 74118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74118 Ave neighs/atom = 638.948 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 : 1195048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195048 -200.63016 -200.63016 5.7158842 -38.775484 26.228621 29.694516 -200.63016 0 1195100 -200.63032 -200.63032 -1.4136259 -1.5940202 -0.85245004 -1.7944076 -200.63032 0 1195200 -200.63032 -200.63032 -0.13570686 0.079010224 -0.13775951 -0.3483713 -200.63032 0 1195300 -200.63032 -200.63032 -0.015578105 0.0086256172 -0.0029228228 -0.052437108 -200.63032 0 1195400 -200.63032 -200.63032 -0.0012564704 -0.0095542933 -0.0003349968 0.0061198789 -200.63032 0 1195500 -200.63032 -200.63032 -0.0036623702 -0.006124398 -0.0068391777 0.0019764651 -200.63032 0 1195600 -200.63032 -200.63032 -0.004098758 -0.0032706512 -0.0034226879 -0.0056029349 -200.63032 0 1195700 -200.63032 -200.63032 -0.0026840411 -0.0034221076 -0.00494331 0.00031329437 -200.63032 0 1195782 -200.63032 -200.63032 -0.00025020474 -0.0017494152 -0.00065719992 0.0016560009 -200.63032 0 Loop time of 7.81516 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 = -200.630161824 -200.63032322 -200.63032322 Force two-norm initial, final = 0.225754 1.35278e-05 Force max component initial, final = 0.157017 7.08589e-06 Final line search alpha, max atom move = 1 7.08589e-06 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2135 | 7.2135 | 7.2135 | 0.0 | 92.30 Neigh | 0.13138 | 0.13138 | 0.13138 | 0.0 | 1.68 Comm | 0.13187 | 0.13187 | 0.13187 | 0.0 | 1.69 Output | 0.00041866 | 0.00041866 | 0.00041866 | 0.0 | 0.01 Modify | 0.0014863 | 0.0014863 | 0.0014863 | 0.0 | 0.02 Other | | 0.3365 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74094 ave 74094 max 74094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74094 Ave neighs/atom = 638.741 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 : 1195782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195782 -200.6194 -200.6194 3.8297427 -24.088165 16.137933 19.43946 -200.6194 0 1195800 -200.61946 -200.61946 -0.7581815 -1.3848185 -1.0570612 0.16733518 -200.61946 0 1195900 -200.61947 -200.61947 0.18966499 0.06769286 0.45084274 0.050459359 -200.61947 0 1196000 -200.61947 -200.61947 0.10888799 0.20521463 -0.043765282 0.16521461 -200.61947 0 1196100 -200.61947 -200.61947 0.043210018 -0.074150305 0.0603642 0.14341616 -200.61947 0 1196200 -200.61947 -200.61947 0.022464765 0.029664792 0.033687461 0.0040420399 -200.61947 0 1196300 -200.61947 -200.61947 0.00082124901 0.0071974631 0.0006814684 -0.0054151845 -200.61947 0 1196400 -200.61947 -200.61947 -2.7941864e-05 -4.795569e-05 -9.7093547e-05 6.1223646e-05 -200.61947 0 1196500 -200.61947 -200.61947 -1.4564425e-08 -5.9339842e-10 1.7005516e-07 -2.1315504e-07 -200.61947 0 1196600 -200.61947 -200.61947 -3.8537304e-07 2.1234943e-06 -1.5066631e-06 -1.7729504e-06 -200.61947 0 1196700 -200.61947 -200.61947 -6.5264496e-08 -9.1771882e-08 3.0077525e-08 -1.3409913e-07 -200.61947 0 1196800 -200.61947 -200.61947 -6.4124121e-10 -7.5360144e-09 -1.8580062e-09 7.470297e-09 -200.61947 0 1196900 -200.61947 -200.61947 1.1938243e-10 2.1842237e-10 -1.1524698e-10 2.5497189e-10 -200.61947 0 1197000 -200.61947 -200.61947 -3.2902797e-10 -2.5778087e-10 -2.2582865e-10 -5.034744e-10 -200.61947 0 1197011 -200.61947 -200.61947 4.7512742e-11 1.5675375e-10 -4.2745207e-11 2.852968e-11 -200.61947 0 Loop time of 12.9357 on 1 procs for 1229 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.619398362 -200.619467626 -200.619467626 Force two-norm initial, final = 0.14223 1.02776e-12 Force max component initial, final = 0.0975468 6.34892e-13 Final line search alpha, max atom move = 1 6.34892e-13 Iterations, force evaluations = 1229 2457 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.19 | 12.19 | 12.19 | 0.0 | 94.24 Neigh | 0.086786 | 0.086786 | 0.086786 | 0.0 | 0.67 Comm | 0.22267 | 0.22267 | 0.22267 | 0.0 | 1.72 Output | 0.00077081 | 0.00077081 | 0.00077081 | 0.0 | 0.01 Modify | 0.0025451 | 0.0025451 | 0.0025451 | 0.0 | 0.02 Other | | 0.4325 | | | 3.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73922 ave 73922 max 73922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73922 Ave neighs/atom = 637.259 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 : 1197011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197011 -200.6155 -200.6155 1.1157189 -8.7490927 5.3833149 6.7129344 -200.6155 0 1197100 -200.61551 -200.61551 -0.0046423635 -0.026617228 -0.020134146 0.032824284 -200.61551 0 1197200 -200.61551 -200.61551 1.2182909e-05 0.068803068 0.014332039 -0.083098558 -200.61551 0 1197300 -200.61551 -200.61551 -0.030927906 -0.021537898 -0.041081492 -0.030164327 -200.61551 0 1197400 -200.61551 -200.61551 0.0036023199 0.0056081802 0.0077973316 -0.0025985523 -200.61551 0 1197500 -200.61551 -200.61551 0.0055291255 0.0093495954 0.00080757214 0.0064302089 -200.61551 0 1197600 -200.61551 -200.61551 0.0019627107 0.0012661576 0.001144482 0.0034774925 -200.61551 0 1197654 -200.61551 -200.61551 -0.00079034547 -0.00019521079 -0.0010153398 -0.0011604858 -200.61551 0 Loop time of 6.74742 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 = -200.615499751 -200.615510321 -200.615510321 Force two-norm initial, final = 0.0500953 7.02942e-06 Force max component initial, final = 0.0354311 4.69953e-06 Final line search alpha, max atom move = 1 4.69953e-06 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3905 | 6.3905 | 6.3905 | 0.0 | 94.71 Neigh | 0.03206 | 0.03206 | 0.03206 | 0.0 | 0.48 Comm | 0.077454 | 0.077454 | 0.077454 | 0.0 | 1.15 Output | 0.00035405 | 0.00035405 | 0.00035405 | 0.0 | 0.01 Modify | 0.0094962 | 0.0094962 | 0.0094962 | 0.0 | 0.14 Other | | 0.2375 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73894 ave 73894 max 73894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73894 Ave neighs/atom = 637.017 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1197654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197654 -200.61882 -200.61882 -0.85559454 7.2945057 -5.0648928 -4.7963965 -200.61882 0 1197700 -200.61883 -200.61883 0.4559349 0.81191379 0.1228736 0.43301731 -200.61883 0 1197800 -200.61883 -200.61883 0.053758858 -0.0059234927 0.095315957 0.071884109 -200.61883 0 1197900 -200.61883 -200.61883 -0.024588125 -0.075432019 0.0074826765 -0.0058150343 -200.61883 0 1198000 -200.61883 -200.61883 -0.023489226 -0.043588194 0.017057245 -0.043936729 -200.61883 0 1198100 -200.61883 -200.61883 -0.01655582 -0.026476387 -0.014034476 -0.0091565975 -200.61883 0 1198159 -200.61883 -200.61883 0.0044186776 0.0039725577 0.0030257389 0.0062577363 -200.61883 0 Loop time of 5.30178 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 = -200.618820276 -200.618827761 -200.618827761 Force two-norm initial, final = 0.0412295 3.60806e-05 Force max component initial, final = 0.0295408 2.53424e-05 Final line search alpha, max atom move = 1 2.53424e-05 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0036 | 5.0036 | 5.0036 | 0.0 | 94.38 Neigh | 0.019716 | 0.019716 | 0.019716 | 0.0 | 0.37 Comm | 0.086854 | 0.086854 | 0.086854 | 0.0 | 1.64 Output | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.01 Modify | 0.0010505 | 0.0010505 | 0.0010505 | 0.0 | 0.02 Other | | 0.1902 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73910 ave 73910 max 73910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73910 Ave neighs/atom = 637.155 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1198159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198159 -200.62904 -200.62904 -3.4873965 22.540341 -15.293148 -17.709383 -200.62904 0 1198200 -200.62909 -200.62909 -0.16966179 -0.50933767 0.035036905 -0.034684596 -200.62909 0 1198300 -200.6291 -200.6291 -0.075914234 0.038974553 -0.18842168 -0.078295578 -200.6291 0 1198400 -200.6291 -200.6291 0.029238581 0.084749351 0.09125719 -0.088290799 -200.6291 0 1198500 -200.6291 -200.6291 -0.030064623 -0.038601876 -0.094346261 0.042754268 -200.6291 0 1198600 -200.6291 -200.6291 -0.0025041806 -0.0075930573 -0.0040787578 0.0041592731 -200.6291 0 1198700 -200.6291 -200.6291 -0.0013522545 -0.003367921 -0.00015786997 -0.00053097242 -200.6291 0 1198724 -200.6291 -200.6291 0.0021241532 0.0037509913 0.00043772325 0.0021837451 -200.6291 0 Loop time of 5.98496 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 = -200.629036895 -200.629096387 -200.629096387 Force two-norm initial, final = 0.132379 2.01681e-05 Force max component initial, final = 0.0912815 1.5188e-05 Final line search alpha, max atom move = 1 1.5188e-05 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5293 | 5.5293 | 5.5293 | 0.0 | 92.39 Neigh | 0.083759 | 0.083759 | 0.083759 | 0.0 | 1.40 Comm | 0.096473 | 0.096473 | 0.096473 | 0.0 | 1.61 Output | 0.00035381 | 0.00035381 | 0.00035381 | 0.0 | 0.01 Modify | 0.0012467 | 0.0012467 | 0.0012467 | 0.0 | 0.02 Other | | 0.2738 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9382 ave 9382 max 9382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74126 ave 74126 max 74126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74126 Ave neighs/atom = 639.017 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 : 1198724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198724 -200.64518 -200.64518 -5.1454809 37.238425 -25.130381 -27.544486 -200.64518 0 1198800 -200.64532 -200.64532 -0.74590512 -0.7736535 -0.5392018 -0.92486006 -200.64532 0 1198900 -200.64532 -200.64532 0.27699859 0.14317231 0.79766486 -0.10984141 -200.64532 0 1199000 -200.64532 -200.64532 0.018446832 0.032004976 0.032269697 -0.0089341763 -200.64532 0 1199100 -200.64532 -200.64532 -0.048077481 -0.077922868 -0.086414597 0.020105023 -200.64532 0 1199200 -200.64532 -200.64532 -0.00030854269 0.00054818091 -0.00059990738 -0.0008739016 -200.64532 0 1199273 -200.64532 -200.64532 -0.00026232839 0.004563738 -0.0016746963 -0.0036760269 -200.64532 0 Loop time of 5.95332 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 = -200.645175956 -200.645323195 -200.645323195 Force two-norm initial, final = 0.214607 2.47847e-05 Force max component initial, final = 0.150801 1.84767e-05 Final line search alpha, max atom move = 1 1.84767e-05 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3483 | 5.3483 | 5.3483 | 0.0 | 89.84 Neigh | 0.23589 | 0.23589 | 0.23589 | 0.0 | 3.96 Comm | 0.11628 | 0.11628 | 0.11628 | 0.0 | 1.95 Output | 0.0084751 | 0.0084751 | 0.0084751 | 0.0 | 0.14 Modify | 0.0011249 | 0.0011249 | 0.0011249 | 0.0 | 0.02 Other | | 0.2433 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9370 ave 9370 max 9370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74142 ave 74142 max 74142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74142 Ave neighs/atom = 639.155 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 : 1199273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199273 -200.66558 -200.66558 -6.7327973 49.549219 -34.524411 -35.223199 -200.66558 0 1199300 -200.66579 -200.66579 0.16712393 -0.71398008 0.13614675 1.0792051 -200.66579 0 1199400 -200.66581 -200.66581 -1.3765875 0.14936919 -1.973528 -2.3056038 -200.66581 0 1199500 -200.66582 -200.66582 -0.27153042 -0.46153932 -0.40125119 0.048199258 -200.66582 0 1199600 -200.66582 -200.66582 0.062216094 0.087736427 0.081456955 0.017454899 -200.66582 0 1199700 -200.66582 -200.66582 0.0075973824 0.04641502 0.010288183 -0.033911056 -200.66582 0 1199800 -200.66582 -200.66582 0.0068456498 -0.00072477512 0.012085276 0.0091764485 -200.66582 0 1199900 -200.66582 -200.66582 -0.0064313177 -0.015189946 -0.0010758899 -0.0030281175 -200.66582 0 1200000 -200.66582 -200.66582 -0.00045377906 -0.00045015588 -0.0010679314 0.00015675007 -200.66582 0 1200100 -200.66582 -200.66582 0.00024857252 -0.00049100345 -0.00015472539 0.0013914464 -200.66582 0 1200200 -200.66582 -200.66582 0.00083402569 0.00046239479 0.00057631275 0.0014633695 -200.66582 0 1200226 -200.66582 -200.66582 0.0002183434 -5.6489244e-07 0.00019552911 0.00046006597 -200.66582 0 Loop time of 10.1225 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 = -200.66557864 -200.665820522 -200.665820522 Force two-norm initial, final = 0.284543 3.26598e-06 Force max component initial, final = 0.200645 1.86315e-06 Final line search alpha, max atom move = 1 1.86315e-06 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4295 | 9.4295 | 9.4295 | 0.0 | 93.15 Neigh | 0.1602 | 0.1602 | 0.1602 | 0.0 | 1.58 Comm | 0.14107 | 0.14107 | 0.14107 | 0.0 | 1.39 Output | 0.00068474 | 0.00068474 | 0.00068474 | 0.0 | 0.01 Modify | 0.0019212 | 0.0019212 | 0.0019212 | 0.0 | 0.02 Other | | 0.3891 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73914 ave 73914 max 73914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73914 Ave neighs/atom = 637.19 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 : 1200226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200226 -200.68788 -200.68788 -7.3006676 59.403408 -42.998397 -38.307014 -200.68788 0 1200300 -200.68818 -200.68818 -0.41505218 -0.88459651 0.18545518 -0.54601522 -200.68818 0 1200400 -200.68819 -200.68819 -1.2009973 -1.4926381 -0.7353816 -1.3749723 -200.68819 0 1200500 -200.68819 -200.68819 0.00056088645 -0.017235517 -0.014025337 0.032943514 -200.68819 0 1200600 -200.68819 -200.68819 -0.0047626675 0.0074613528 -0.0019667175 -0.019782638 -200.68819 0 1200700 -200.68819 -200.68819 0.04937653 0.081270824 0.062038609 0.0048201565 -200.68819 0 1200800 -200.68819 -200.68819 -0.015308654 -0.023530809 -0.020864703 -0.0015304507 -200.68819 0 1200900 -200.68819 -200.68819 -0.0096019988 -0.021001715 -0.021324048 0.013519767 -200.68819 0 1201000 -200.68819 -200.68819 -0.0019682739 -0.0010938862 6.4649226e-05 -0.0048755848 -200.68819 0 1201100 -200.68819 -200.68819 -0.0048793198 -0.0035994032 -0.0032396171 -0.0077989392 -200.68819 0 1201200 -200.68819 -200.68819 0.0014192284 0.0019932907 0.0012918577 0.00097253693 -200.68819 0 1201300 -200.68819 -200.68819 0.00108814 0.0023623274 0.001804206 -0.00090211328 -200.68819 0 1201308 -200.68819 -200.68819 -0.00074945343 -0.0053904319 -0.0033599565 0.0065020282 -200.68819 0 Loop time of 11.4029 on 1 procs for 1082 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.687883467 -200.688186991 -200.688186991 Force two-norm initial, final = 0.336451 3.70039e-05 Force max component initial, final = 0.240535 2.63306e-05 Final line search alpha, max atom move = 1 2.63306e-05 Iterations, force evaluations = 1082 2164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.649 | 10.649 | 10.649 | 0.0 | 93.39 Neigh | 0.14558 | 0.14558 | 0.14558 | 0.0 | 1.28 Comm | 0.18178 | 0.18178 | 0.18178 | 0.0 | 1.59 Output | 0.00064111 | 0.00064111 | 0.00064111 | 0.0 | 0.01 Modify | 0.0022042 | 0.0022042 | 0.0022042 | 0.0 | 0.02 Other | | 0.4238 | | | 3.72 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: 73958 ave 73958 max 73958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73958 Ave neighs/atom = 637.569 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 : 1201308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201308 -200.70909 -200.70909 -7.0717821 65.392342 -50.420875 -36.186814 -200.70909 0 1201400 -200.70939 -200.70939 -0.25793608 -0.76042417 -0.061104496 0.047720428 -200.70939 0 1201500 -200.70939 -200.70939 0.39351459 0.4152932 0.35590894 0.40934163 -200.70939 0 1201600 -200.70939 -200.70939 -0.17456395 0.094441839 0.12191573 -0.74004943 -200.70939 0 1201700 -200.70939 -200.70939 0.3191495 0.55989518 0.32764613 0.069907209 -200.70939 0 1201800 -200.70939 -200.70939 0.063863336 0.16619596 -0.18584679 0.21124084 -200.70939 0 1201900 -200.70939 -200.70939 -0.0078706402 -0.045388709 -0.054565203 0.076341992 -200.70939 0 1202000 -200.70939 -200.70939 -0.0024524101 -0.0025106215 -0.0081526897 0.0033060807 -200.70939 0 1202100 -200.70939 -200.70939 -3.8065117e-06 6.4931415e-06 -1.2715399e-05 -5.1972773e-06 -200.70939 0 1202200 -200.70939 -200.70939 -2.4682927e-07 -1.0662829e-07 -3.4287685e-07 -2.9098267e-07 -200.70939 0 1202256 -200.70939 -200.70939 -2.8612908e-09 -3.5582051e-08 1.9756495e-08 7.241684e-09 -200.70939 0 Loop time of 9.99166 on 1 procs for 948 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.709091373 -200.709393656 -200.709393656 Force two-norm initial, final = 0.366228 2.43916e-10 Force max component initial, final = 0.264772 1.44005e-10 Final line search alpha, max atom move = 1 1.44005e-10 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3011 | 9.3011 | 9.3011 | 0.0 | 93.09 Neigh | 0.12957 | 0.12957 | 0.12957 | 0.0 | 1.30 Comm | 0.16084 | 0.16084 | 0.16084 | 0.0 | 1.61 Output | 0.00051498 | 0.00051498 | 0.00051498 | 0.0 | 0.01 Modify | 0.001955 | 0.001955 | 0.001955 | 0.0 | 0.02 Other | | 0.3977 | | | 3.98 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: 74122 ave 74122 max 74122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74122 Ave neighs/atom = 638.983 Neighbor list builds = 42 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1202256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202256 -200.72565 -200.72565 -5.4259067 67.980212 -56.065875 -28.192057 -200.72565 0 1202300 -200.72587 -200.72587 -0.36089421 -0.0083106877 -1.2255732 0.15120128 -200.72587 0 1202400 -200.72588 -200.72588 -0.66052364 -0.99798657 -0.40911954 -0.57446481 -200.72588 0 1202500 -200.72588 -200.72588 0.026760803 -0.15232777 0.11497636 0.11763382 -200.72588 0 1202600 -200.72588 -200.72588 0.045726407 0.042094552 0.0647083 0.030376367 -200.72588 0 1202700 -200.72588 -200.72588 -0.00049959987 0.013066836 -0.003030964 -0.011534672 -200.72588 0 1202800 -200.72588 -200.72588 -0.0027509084 -0.0018650761 -0.0080458983 0.0016582493 -200.72588 0 1202900 -200.72588 -200.72588 0.0049458969 0.0020592804 0.0061029809 0.0066754294 -200.72588 0 1203000 -200.72588 -200.72588 0.00051886996 0.00020981209 0.0011982732 0.00014852462 -200.72588 0 1203062 -200.72588 -200.72588 8.5673974e-05 -0.000229258 9.5749971e-05 0.00039052995 -200.72588 0 Loop time of 8.48223 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 = -200.725647995 -200.725879719 -200.725879719 Force two-norm initial, final = 0.375295 5.75819e-06 Force max component initial, final = 0.275237 1.58128e-06 Final line search alpha, max atom move = 1 1.58128e-06 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.886 | 7.886 | 7.886 | 0.0 | 92.97 Neigh | 0.085944 | 0.085944 | 0.085944 | 0.0 | 1.01 Comm | 0.14553 | 0.14553 | 0.14553 | 0.0 | 1.72 Output | 0.00046659 | 0.00046659 | 0.00046659 | 0.0 | 0.01 Modify | 0.0016348 | 0.0016348 | 0.0016348 | 0.0 | 0.02 Other | | 0.3626 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74294 ave 74294 max 74294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74294 Ave neighs/atom = 640.466 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 : 1203062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203062 -200.73374 -200.73374 -2.7779412 65.46165 -60.075427 -13.720046 -200.73374 0 1203100 -200.73388 -200.73388 0.16562297 -0.17459777 0.57091871 0.10054798 -200.73388 0 1203200 -200.73388 -200.73388 0.16012576 0.34272416 -0.28015161 0.41780473 -200.73388 0 1203300 -200.73388 -200.73388 -0.21844228 -0.38398817 -0.19629496 -0.0750437 -200.73388 0 1203400 -200.73388 -200.73388 0.064483768 0.13911405 -0.01824637 0.072583625 -200.73388 0 1203500 -200.73388 -200.73388 -0.0038360339 -0.034604487 0.029113379 -0.0060169937 -200.73388 0 1203600 -200.73388 -200.73388 0.00061979275 0.0017959694 -1.5549956e-05 7.895883e-05 -200.73388 0 1203700 -200.73388 -200.73388 0.0010091661 0.0012064791 0.00098636168 0.00083465746 -200.73388 0 1203800 -200.73388 -200.73388 5.4471475e-08 -8.0893427e-08 4.6551348e-07 -2.2120563e-07 -200.73388 0 1203900 -200.73388 -200.73388 5.6148549e-10 1.9224746e-09 1.2970311e-09 -1.5350492e-09 -200.73388 0 1203953 -200.73388 -200.73388 -6.8941558e-10 -8.5171192e-10 -1.0388198e-10 -1.1126529e-09 -200.73388 0 Loop time of 9.31662 on 1 procs for 891 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 = -200.733742316 -200.733879453 -200.733879453 Force two-norm initial, final = 0.364174 7.08015e-12 Force max component initial, final = 0.265027 4.50484e-12 Final line search alpha, max atom move = 1 4.50484e-12 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7294 | 8.7294 | 8.7294 | 0.0 | 93.70 Neigh | 0.062561 | 0.062561 | 0.062561 | 0.0 | 0.67 Comm | 0.11175 | 0.11175 | 0.11175 | 0.0 | 1.20 Output | 0.00056887 | 0.00056887 | 0.00056887 | 0.0 | 0.01 Modify | 0.0019033 | 0.0019033 | 0.0019033 | 0.0 | 0.02 Other | | 0.4105 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74654 ave 74654 max 74654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74654 Ave neighs/atom = 643.569 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1203953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203953 -200.7298 -200.7298 1.2750007 58.376148 -61.588663 7.0375167 -200.7298 0 1204000 -200.7299 -200.7299 0.95668011 1.0756859 1.4297797 0.36457472 -200.7299 0 1204100 -200.7299 -200.7299 0.084566405 -0.04732445 0.33310352 -0.032079857 -200.7299 0 1204200 -200.7299 -200.7299 -0.17369414 -0.22720721 0.1127767 -0.40665191 -200.7299 0 1204300 -200.7299 -200.7299 -0.060996916 0.015060262 -0.19348816 -0.0045628547 -200.7299 0 1204400 -200.7299 -200.7299 0.044680625 0.030024858 0.1473564 -0.043339386 -200.7299 0 1204500 -200.7299 -200.7299 0.00033967413 0.0098699282 -0.0013454798 -0.0075054261 -200.7299 0 1204526 -200.7299 -200.7299 0.0012133755 0.0016632437 0.00098337619 0.0009935065 -200.7299 0 Loop time of 5.9679 on 1 procs for 573 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.729795135 -200.729902393 -200.729902393 Force two-norm initial, final = 0.344822 8.9926e-06 Force max component initial, final = 0.249343 6.73126e-06 Final line search alpha, max atom move = 1 6.73126e-06 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6118 | 5.6118 | 5.6118 | 0.0 | 94.03 Neigh | 0.011459 | 0.011459 | 0.011459 | 0.0 | 0.19 Comm | 0.069161 | 0.069161 | 0.069161 | 0.0 | 1.16 Output | 0.00034809 | 0.00034809 | 0.00034809 | 0.0 | 0.01 Modify | 0.0011718 | 0.0011718 | 0.0011718 | 0.0 | 0.02 Other | | 0.274 | | | 4.59 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: 74706 ave 74706 max 74706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74706 Ave neighs/atom = 644.017 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 : 1204526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204526 -200.71106 -200.71106 6.3187072 46.818602 -60.657936 32.795457 -200.71106 0 1204600 -200.71131 -200.71131 -0.41064901 0.29828265 -0.88153027 -0.64869941 -200.71131 0 1204700 -200.71131 -200.71131 0.11142243 0.31168427 -0.47910674 0.50168976 -200.71131 0 1204800 -200.71132 -200.71132 -0.003880929 0.34727279 -0.37939583 0.020480258 -200.71132 0 1204900 -200.71132 -200.71132 -0.10715924 -0.19645834 0.37965786 -0.50467726 -200.71132 0 1205000 -200.71132 -200.71132 -0.058705364 -0.011588564 -0.14638122 -0.01814631 -200.71132 0 1205100 -200.71132 -200.71132 -0.031142399 0.0091394015 -0.015092873 -0.087473724 -200.71132 0 1205200 -200.71132 -200.71132 -0.00089931187 -0.00098420181 -0.002777525 0.0010637912 -200.71132 0 1205300 -200.71132 -200.71132 -2.0536892e-05 1.7174616e-05 -2.5725896e-05 -5.3059397e-05 -200.71132 0 1205400 -200.71132 -200.71132 2.8994444e-06 3.3705489e-06 2.1334196e-06 3.1943648e-06 -200.71132 0 1205500 -200.71132 -200.71132 -3.8854746e-08 -8.1223863e-08 7.9431547e-09 -4.3283531e-08 -200.71132 0 1205589 -200.71132 -200.71132 1.890169e-08 3.1198133e-08 1.8717171e-08 6.7897646e-09 -200.71132 0 Loop time of 11.1389 on 1 procs for 1063 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.711058849 -200.711317246 -200.711317246 Force two-norm initial, final = 0.338559 1.50085e-10 Force max component initial, final = 0.245577 1.26278e-10 Final line search alpha, max atom move = 1 1.26278e-10 Iterations, force evaluations = 1063 2125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.457 | 10.457 | 10.457 | 0.0 | 93.88 Neigh | 0.070616 | 0.070616 | 0.070616 | 0.0 | 0.63 Comm | 0.15679 | 0.15679 | 0.15679 | 0.0 | 1.41 Output | 0.0005827 | 0.0005827 | 0.0005827 | 0.0 | 0.01 Modify | 0.0021455 | 0.0021455 | 0.0021455 | 0.0 | 0.02 Other | | 0.4515 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74806 ave 74806 max 74806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74806 Ave neighs/atom = 644.879 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 : 1205589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205589 -200.67622 -200.67622 11.417937 30.912524 -57.823891 61.16518 -200.67622 0 1205600 -200.67672 -200.67672 -3.5740854 -4.2008222 -3.9931589 -2.5282751 -200.67672 0 1205700 -200.67688 -200.67688 1.213244 0.6380955 3.6220337 -0.62039719 -200.67688 0 1205800 -200.67688 -200.67688 -0.027623069 -0.078756274 0.010659314 -0.014772247 -200.67688 0 1205900 -200.67688 -200.67688 0.10537687 -0.025911547 0.11409755 0.2279446 -200.67688 0 1206000 -200.67688 -200.67688 -0.059986063 -0.05873247 -0.054210286 -0.067015434 -200.67688 0 1206100 -200.67688 -200.67688 -0.0004322974 -0.00018785499 -0.00032985487 -0.00077918235 -200.67688 0 1206200 -200.67688 -200.67688 -1.8787078e-06 4.9200189e-06 -7.4104826e-06 -3.1456599e-06 -200.67688 0 1206300 -200.67688 -200.67688 1.0856822e-08 -7.7263378e-10 1.053334e-07 -7.1990298e-08 -200.67688 0 1206400 -200.67688 -200.67688 2.9567119e-09 5.7601321e-09 9.2018649e-10 2.1898172e-09 -200.67688 0 1206402 -200.67688 -200.67688 1.5390964e-10 -1.3075382e-10 2.4538319e-10 3.4709956e-10 -200.67688 0 Loop time of 8.63886 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 = -200.676219769 -200.676884064 -200.676884064 Force two-norm initial, final = 0.366529 3.80667e-12 Force max component initial, final = 0.247644 1.40511e-12 Final line search alpha, max atom move = 1 1.40511e-12 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0354 | 8.0354 | 8.0354 | 0.0 | 93.02 Neigh | 0.13431 | 0.13431 | 0.13431 | 0.0 | 1.55 Comm | 0.13441 | 0.13441 | 0.13441 | 0.0 | 1.56 Output | 0.00049877 | 0.00049877 | 0.00049877 | 0.0 | 0.01 Modify | 0.0016217 | 0.0016217 | 0.0016217 | 0.0 | 0.02 Other | | 0.3326 | | | 3.85 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: 74902 ave 74902 max 74902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74902 Ave neighs/atom = 645.707 Neighbor list builds = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1206402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206402 -200.62579 -200.62579 16.674018 13.085331 -52.939623 89.876345 -200.62579 0 1206500 -200.62706 -200.62706 1.4761084 7.6480177 -0.92431259 -2.2953801 -200.62706 0 1206600 -200.62709 -200.62709 0.19729764 -0.1928752 -1.8314138 2.6161819 -200.62709 0 1206700 -200.6271 -200.6271 0.056405427 -0.19652572 0.37228131 -0.0065393085 -200.6271 0 1206800 -200.6271 -200.6271 0.023712773 0.044203444 0.011654586 0.015280289 -200.6271 0 1206900 -200.6271 -200.6271 0.0035979142 -0.0097184852 0.0048754778 0.01563675 -200.6271 0 1207000 -200.6271 -200.6271 0.00077992023 -7.7585771e-05 -0.0076172657 0.010034612 -200.6271 0 1207100 -200.6271 -200.6271 0.002452126 0.0022145068 -0.00023407924 0.0053759504 -200.6271 0 1207200 -200.6271 -200.6271 0.0047000218 0.0075495112 0.0048369655 0.0017135888 -200.6271 0 1207257 -200.6271 -200.6271 3.7559788e-06 3.3975585e-06 7.7037834e-06 1.6659443e-07 -200.6271 0 Loop time of 9.23638 on 1 procs for 855 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.625789808 -200.627100093 -200.627100093 Force two-norm initial, final = 0.431946 1.2786e-07 Force max component initial, final = 0.363924 3.12065e-08 Final line search alpha, max atom move = 1 3.12065e-08 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3085 | 8.3085 | 8.3085 | 0.0 | 89.95 Neigh | 0.35456 | 0.35456 | 0.35456 | 0.0 | 3.84 Comm | 0.18605 | 0.18605 | 0.18605 | 0.0 | 2.01 Output | 0.00047493 | 0.00047493 | 0.00047493 | 0.0 | 0.01 Modify | 0.009903 | 0.009903 | 0.009903 | 0.0 | 0.11 Other | | 0.3769 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74882 ave 74882 max 74882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74882 Ave neighs/atom = 645.534 Neighbor list builds = 116 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 : 1207257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207257 -200.562 -200.562 21.350341 -5.0913277 -46.947583 116.08993 -200.562 0 1207300 -200.56394 -200.56394 3.7160034 0.4082986 8.2275598 2.5121518 -200.56394 0 1207400 -200.56407 -200.56407 -0.48533711 1.7905906 -2.1301218 -1.1164801 -200.56407 0 1207500 -200.56407 -200.56407 0.28784994 0.48684112 0.32425565 0.052453043 -200.56407 0 1207600 -200.56407 -200.56407 0.18031391 0.33102156 0.23920108 -0.029280902 -200.56407 0 1207700 -200.56408 -200.56408 0.16549297 0.24725137 0.0026290838 0.24659847 -200.56408 0 1207800 -200.56408 -200.56408 -0.0020504368 -0.0050693753 0.0010161722 -0.0020981072 -200.56408 0 1207900 -200.56408 -200.56408 -0.00010892879 0.00085793127 -0.0010453123 -0.00013940539 -200.56408 0 1207993 -200.56408 -200.56408 -2.6798823e-07 -3.2634049e-07 -3.9179173e-07 -8.5832478e-08 -200.56408 0 Loop time of 7.97789 on 1 procs for 736 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.562001256 -200.564075292 -200.564075292 Force two-norm initial, final = 0.516123 2.34354e-08 Force max component initial, final = 0.470133 6.39753e-09 Final line search alpha, max atom move = 0.5 3.19876e-09 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2044 | 7.2044 | 7.2044 | 0.0 | 90.30 Neigh | 0.33851 | 0.33851 | 0.33851 | 0.0 | 4.24 Comm | 0.13026 | 0.13026 | 0.13026 | 0.0 | 1.63 Output | 0.00042009 | 0.00042009 | 0.00042009 | 0.0 | 0.01 Modify | 0.0014608 | 0.0014608 | 0.0014608 | 0.0 | 0.02 Other | | 0.3029 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74858 ave 74858 max 74858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74858 Ave neighs/atom = 645.328 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 : 1207993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207993 -200.48835 -200.48835 24.822551 -21.933673 -40.448939 136.85026 -200.48835 0 1208000 -200.49014 -200.49014 18.648571 14.446966 34.97729 6.5214569 -200.49014 0 1208100 -200.49104 -200.49104 -5.3130872 -11.173702 -7.4389275 2.6733678 -200.49104 0 1208200 -200.49111 -200.49111 0.84161386 0.95615385 0.30994295 1.2587448 -200.49111 0 1208300 -200.49111 -200.49111 -0.08710425 -0.21030964 -0.11649429 0.065491186 -200.49111 0 1208400 -200.49112 -200.49112 0.20231429 0.23274667 0.22047482 0.15372138 -200.49112 0 1208500 -200.49112 -200.49112 0.006180224 -0.014397685 0.081555346 -0.048616989 -200.49112 0 1208600 -200.49112 -200.49112 0.0073526209 0.022229212 0.0064388763 -0.0066102257 -200.49112 0 1208700 -200.49112 -200.49112 0.0070197027 -0.0093184095 -0.05324281 0.083620327 -200.49112 0 1208800 -200.49112 -200.49112 0.00073623863 -0.01980273 0.0104649 0.011546546 -200.49112 0 1208900 -200.49112 -200.49112 -2.4120108e-05 -8.9333073e-05 0.00048601187 -0.00046903912 -200.49112 0 1209000 -200.49112 -200.49112 2.7556119e-05 5.263029e-05 3.6862742e-05 -6.8246746e-06 -200.49112 0 1209100 -200.49112 -200.49112 7.9060771e-06 1.023961e-05 6.5461774e-06 6.9324437e-06 -200.49112 0 1209119 -200.49112 -200.49112 3.6784e-08 9.0562847e-08 -3.779448e-08 5.7583632e-08 -200.49112 0 Loop time of 12.0655 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 = linesearch alpha is zero Energy initial, next-to-last, final = -200.488346481 -200.491115487 -200.491115487 Force two-norm initial, final = 0.594976 1.28948e-09 Force max component initial, final = 0.554311 3.66966e-10 Final line search alpha, max atom move = 0.5 1.83483e-10 Iterations, force evaluations = 1126 2251 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.033 | 11.033 | 11.033 | 0.0 | 91.44 Neigh | 0.36736 | 0.36736 | 0.36736 | 0.0 | 3.04 Comm | 0.18268 | 0.18268 | 0.18268 | 0.0 | 1.51 Output | 0.00070405 | 0.00070405 | 0.00070405 | 0.0 | 0.01 Modify | 0.01453 | 0.01453 | 0.01453 | 0.0 | 0.12 Other | | 0.4674 | | | 3.87 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: 74854 ave 74854 max 74854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74854 Ave neighs/atom = 645.293 Neighbor list builds = 124 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1209119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209119 -200.4089 -200.4089 27.196181 -35.519382 -33.81815 150.92607 -200.4089 0 1209200 -200.41206 -200.41206 1.2990507 1.5367909 0.96247407 1.3978871 -200.41206 0 1209300 -200.41214 -200.41214 0.61308743 1.1126088 0.60278541 0.12386808 -200.41214 0 1209400 -200.41214 -200.41214 -0.40298799 -0.61705263 -0.73716327 0.14525193 -200.41214 0 1209500 -200.41214 -200.41214 -0.043946229 -0.097854393 -0.090370625 0.05638633 -200.41214 0 1209600 -200.41214 -200.41214 -0.038767551 -0.076185604 -0.18848382 0.14836677 -200.41214 0 1209700 -200.41214 -200.41214 -0.029587041 -0.047802031 0.084409904 -0.125369 -200.41214 0 1209800 -200.41214 -200.41214 -0.031653653 -0.02552845 -0.038111695 -0.031320815 -200.41214 0 1209900 -200.41214 -200.41214 -0.011609561 -0.013662855 -0.0036179119 -0.017547917 -200.41214 0 1210000 -200.41214 -200.41214 -3.5209213e-05 -3.372067e-05 -6.0112582e-05 -1.1794389e-05 -200.41214 0 1210100 -200.41214 -200.41214 -9.3368359e-06 -1.1507881e-05 -9.1164894e-06 -7.3861378e-06 -200.41214 0 1210200 -200.41214 -200.41214 1.37331e-06 1.9502217e-06 1.9157943e-06 2.5391396e-07 -200.41214 0 1210300 -200.41214 -200.41214 4.2967379e-09 -3.4038075e-10 2.8255987e-08 -1.5025393e-08 -200.41214 0 1210301 -200.41214 -200.41214 -9.7851603e-09 -1.2091233e-08 -6.7127605e-09 -1.0551487e-08 -200.41214 0 Loop time of 12.5232 on 1 procs for 1182 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.408903227 -200.412143321 -200.412143321 Force two-norm initial, final = 0.653969 7.14466e-11 Force max component initial, final = 0.611464 4.90102e-11 Final line search alpha, max atom move = 1 4.90102e-11 Iterations, force evaluations = 1182 2364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.616 | 11.616 | 11.616 | 0.0 | 92.75 Neigh | 0.28587 | 0.28587 | 0.28587 | 0.0 | 2.28 Comm | 0.15956 | 0.15956 | 0.15956 | 0.0 | 1.27 Output | 0.00073004 | 0.00073004 | 0.00073004 | 0.0 | 0.01 Modify | 0.0023649 | 0.0023649 | 0.0023649 | 0.0 | 0.02 Other | | 0.4589 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9353 ave 9353 max 9353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74846 ave 74846 max 74846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74846 Ave neighs/atom = 645.224 Neighbor list builds = 89 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1210301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210301 -200.32769 -200.32769 28.273581 -45.626335 -27.565265 158.01234 -200.32769 0 1210400 -200.33108 -200.33108 -1.7396088 -3.0965997 -1.0639043 -1.0583224 -200.33108 0 1210500 -200.3311 -200.3311 0.55565699 -0.062734973 0.072527885 1.6571781 -200.3311 0 1210600 -200.3311 -200.3311 -0.46669271 -0.27491816 -0.37600556 -0.74915442 -200.3311 0 1210700 -200.33111 -200.33111 -0.59486873 -0.30340729 0.6216956 -2.1028945 -200.33111 0 1210800 -200.33111 -200.33111 0.023228394 0.038420783 0.05613764 -0.024873241 -200.33111 0 1210900 -200.33111 -200.33111 0.00062181296 0.0015787181 -0.00036542775 0.00065214855 -200.33111 0 1211000 -200.33111 -200.33111 5.2329538e-05 5.4232846e-05 4.5339098e-05 5.7416672e-05 -200.33111 0 1211100 -200.33111 -200.33111 1.124648e-10 4.1278534e-09 -3.4681939e-09 -3.2226519e-10 -200.33111 0 1211174 -200.33111 -200.33111 1.1668996e-08 1.1328318e-08 1.5386508e-08 8.2921613e-09 -200.33111 0 Loop time of 9.46869 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 = -200.327688608 -200.331110567 -200.331110567 Force two-norm initial, final = 0.687006 8.91868e-11 Force max component initial, final = 0.640338 6.23711e-11 Final line search alpha, max atom move = 1 6.23711e-11 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6178 | 8.6178 | 8.6178 | 0.0 | 91.01 Neigh | 0.34157 | 0.34157 | 0.34157 | 0.0 | 3.61 Comm | 0.14935 | 0.14935 | 0.14935 | 0.0 | 1.58 Output | 0.00049591 | 0.00049591 | 0.00049591 | 0.0 | 0.01 Modify | 0.0017717 | 0.0017717 | 0.0017717 | 0.0 | 0.02 Other | | 0.3577 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74994 ave 74994 max 74994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74994 Ave neighs/atom = 646.5 Neighbor list builds = 128 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1211174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211174 -200.24837 -200.24837 27.986139 -51.371391 -22.128131 157.45794 -200.24837 0 1211200 -200.25131 -200.25131 -1.1319349 -3.0558534 2.2680926 -2.608044 -200.25131 0 1211300 -200.25163 -200.25163 1.0101139 -2.5834905 1.8873455 3.7264866 -200.25163 0 1211400 -200.25165 -200.25165 -0.67550244 -0.81001139 -0.91470115 -0.30179479 -200.25165 0 1211500 -200.25165 -200.25165 -0.0098816831 0.29673159 0.52586356 -0.8522402 -200.25165 0 1211600 -200.25165 -200.25165 0.11131583 0.12636763 0.152192 0.055387858 -200.25165 0 1211700 -200.25165 -200.25165 -0.054817437 -0.052483483 -0.033362923 -0.078605903 -200.25165 0 1211800 -200.25165 -200.25165 0.0072687602 -0.0024192195 -0.061380926 0.085606426 -200.25165 0 1211900 -200.25165 -200.25165 0.00020514854 -0.00023555849 -0.0033990954 0.0042500995 -200.25165 0 1212000 -200.25165 -200.25165 -0.00039380622 -0.0003848714 -0.00037706381 -0.00041948345 -200.25165 0 1212100 -200.25165 -200.25165 4.3369923e-06 3.3527272e-06 5.29296e-06 4.3652898e-06 -200.25165 0 1212200 -200.25165 -200.25165 4.580473e-09 2.5859553e-08 1.0418734e-08 -2.2536869e-08 -200.25165 0 1212300 -200.25165 -200.25165 6.6335975e-11 5.5203193e-10 1.9908249e-09 -2.3438489e-09 -200.25165 0 1212304 -200.25165 -200.25165 -2.231383e-09 -4.0989125e-09 -2.9844039e-09 3.8916756e-10 -200.25165 0 Loop time of 12.0368 on 1 procs for 1130 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.248367853 -200.25165279 -200.25165279 Force two-norm initial, final = 0.688222 3.29751e-11 Force max component initial, final = 0.638271 1.66245e-11 Final line search alpha, max atom move = 1 1.66245e-11 Iterations, force evaluations = 1130 2260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.999 | 10.999 | 10.999 | 0.0 | 91.38 Neigh | 0.25984 | 0.25984 | 0.25984 | 0.0 | 2.16 Comm | 0.23462 | 0.23462 | 0.23462 | 0.0 | 1.95 Output | 0.00068378 | 0.00068378 | 0.00068378 | 0.0 | 0.01 Modify | 0.0023127 | 0.0023127 | 0.0023127 | 0.0 | 0.02 Other | | 0.5407 | | | 4.49 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: 74926 ave 74926 max 74926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74926 Ave neighs/atom = 645.914 Neighbor list builds = 98 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 : 1212304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212304 -200.25498 -200.25498 -1.0475737 0.21373414 2.6518006 -6.0082559 -200.25498 0 1212400 -200.25498 -200.25498 0.046935197 0.13156974 -0.14338734 0.1526232 -200.25498 0 1212500 -200.25498 -200.25498 0.086960129 0.088812975 0.29672173 -0.12465432 -200.25498 0 1212600 -200.25498 -200.25498 -0.00023404774 -0.012920685 0.0071592192 0.0050593223 -200.25498 0 1212700 -200.25498 -200.25498 0.0027855266 0.0043838254 0.0013963521 0.0025764023 -200.25498 0 1212800 -200.25498 -200.25498 -0.00047601416 -0.00067231999 -0.00065928772 -9.6434788e-05 -200.25498 0 1212900 -200.25498 -200.25498 1.3748739e-07 7.8729276e-07 7.6083033e-07 -1.1356609e-06 -200.25498 0 1213000 -200.25498 -200.25498 -1.4004744e-08 -1.3149581e-07 9.1994662e-08 -2.5130794e-09 -200.25498 0 1213100 -200.25498 -200.25498 3.0778822e-09 -3.9069568e-09 1.3054801e-08 8.5802107e-11 -200.25498 0 1213200 -200.25498 -200.25498 -2.4864638e-09 9.6443876e-10 -3.3338979e-09 -5.0899323e-09 -200.25498 0 1213262 -200.25498 -200.25498 3.6368699e-10 1.5584735e-10 3.6788582e-10 5.673278e-10 -200.25498 0 Loop time of 9.97468 on 1 procs for 958 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 = -200.254976462 -200.254981919 -200.254981919 Force two-norm initial, final = 0.0270961 3.02093e-12 Force max component initial, final = 0.0243619 2.30039e-12 Final line search alpha, max atom move = 1 2.30039e-12 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4615 | 9.4615 | 9.4615 | 0.0 | 94.86 Neigh | 0.011375 | 0.011375 | 0.011375 | 0.0 | 0.11 Comm | 0.13418 | 0.13418 | 0.13418 | 0.0 | 1.35 Output | 0.00053215 | 0.00053215 | 0.00053215 | 0.0 | 0.01 Modify | 0.0019426 | 0.0019426 | 0.0019426 | 0.0 | 0.02 Other | | 0.3652 | | | 3.66 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: 74970 ave 74970 max 74970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74970 Ave neighs/atom = 646.293 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 : 1213262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213262 -200.17755 -200.17755 26.616576 -53.008689 -16.99907 149.85749 -200.17755 0 1213300 -200.18011 -200.18011 -6.4646399 -13.748817 -1.9518174 -3.6932852 -200.18011 0 1213400 -200.18034 -200.18034 -0.91592659 -1.03 0.93867918 -2.6564589 -200.18034 0 1213500 -200.18042 -200.18042 -0.87255716 -0.70851335 -2.1595114 0.25035331 -200.18042 0 1213600 -200.18044 -200.18044 -0.38879062 0.23112483 -0.1760742 -1.2214225 -200.18044 0 1213700 -200.18045 -200.18045 -0.056235856 -0.048176387 -0.032903173 -0.087628008 -200.18045 0 1213800 -200.18045 -200.18045 0.031315478 0.037972571 0.0039324973 0.052041366 -200.18045 0 1213900 -200.18045 -200.18045 -0.089907416 -0.091019031 -0.025825786 -0.15287743 -200.18045 0 1214000 -200.18045 -200.18045 -0.00082120056 0.017827143 -0.03422104 0.013930295 -200.18045 0 1214100 -200.18045 -200.18045 -0.0067956148 -0.0075187245 -0.0049515505 -0.0079165694 -200.18045 0 1214169 -200.18045 -200.18045 0.0015843177 0.00054017367 0.001543038 0.0026697414 -200.18045 0 Loop time of 10.3845 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 = -200.177550809 -200.180445613 -200.180445613 Force two-norm initial, final = 0.65826 1.41375e-05 Force max component initial, final = 0.607627 1.08227e-05 Final line search alpha, max atom move = 1 1.08227e-05 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9967 | 8.9967 | 8.9967 | 0.0 | 86.64 Neigh | 0.81717 | 0.81717 | 0.81717 | 0.0 | 7.87 Comm | 0.20771 | 0.20771 | 0.20771 | 0.0 | 2.00 Output | 0.00052357 | 0.00052357 | 0.00052357 | 0.0 | 0.01 Modify | 0.0019028 | 0.0019028 | 0.0019028 | 0.0 | 0.02 Other | | 0.3605 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74886 ave 74886 max 74886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74886 Ave neighs/atom = 645.569 Neighbor list builds = 295 Dangerous builds = 203 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1214169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214169 -200.11051 -200.11051 24.2158 -51.428345 -12.911731 136.98748 -200.11051 0 1214200 -200.11268 -200.11268 -3.7680868 -13.835487 -2.7761846 5.3074113 -200.11268 0 1214300 -200.11285 -200.11285 1.6872837 3.2256713 1.5574243 0.2787554 -200.11285 0 1214400 -200.11286 -200.11286 0.64431589 0.6754598 0.90158589 0.35590199 -200.11286 0 1214500 -200.11287 -200.11287 0.34893392 0.2327453 0.61954274 0.19451372 -200.11287 0 1214600 -200.11289 -200.11289 0.56886498 0.3346507 1.0088499 0.36309436 -200.11289 0 1214700 -200.11289 -200.11289 0.45915161 0.33463498 0.26976585 0.773054 -200.11289 0 1214800 -200.11289 -200.11289 -0.0040104665 -0.0081008658 -0.0028077252 -0.0011228085 -200.11289 0 1214900 -200.11289 -200.11289 -0.00500727 -0.007843822 0.00029821177 -0.0074761998 -200.11289 0 1215000 -200.11289 -200.11289 0.0020150469 0.0077329311 0.0031693768 -0.0048571671 -200.11289 0 1215100 -200.11289 -200.11289 0.0047860414 0.0032511849 0.0043303898 0.0067765496 -200.11289 0 1215200 -200.11289 -200.11289 0.00068102787 0.0037607684 0.0037064106 -0.0054240955 -200.11289 0 1215300 -200.11289 -200.11289 0.0012159889 -0.0010630031 0.0008224422 0.0038885277 -200.11289 0 1215400 -200.11289 -200.11289 -8.136546e-05 -0.0018542854 -0.00053327773 0.0021434668 -200.11289 0 1215500 -200.11289 -200.11289 -0.00013543998 -0.00027533522 -0.00021631687 8.5332146e-05 -200.11289 0 1215600 -200.11289 -200.11289 0.00016576725 0.00017125682 0.00012929155 0.00019675338 -200.11289 0 1215626 -200.11289 -200.11289 -5.3114217e-08 2.6656869e-06 -1.2007227e-06 -1.6243068e-06 -200.11289 0 Loop time of 15.4657 on 1 procs for 1457 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.110514567 -200.112887041 -200.112887041 Force two-norm initial, final = 0.604798 2.27368e-08 Force max component initial, final = 0.555598 1.08169e-08 Final line search alpha, max atom move = 0.5 5.40847e-09 Iterations, force evaluations = 1457 2914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.243 | 14.243 | 14.243 | 0.0 | 92.10 Neigh | 0.31068 | 0.31068 | 0.31068 | 0.0 | 2.01 Comm | 0.25807 | 0.25807 | 0.25807 | 0.0 | 1.67 Output | 0.00091743 | 0.00091743 | 0.00091743 | 0.0 | 0.01 Modify | 0.011069 | 0.011069 | 0.011069 | 0.0 | 0.07 Other | | 0.6416 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74770 ave 74770 max 74770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74770 Ave neighs/atom = 644.569 Neighbor list builds = 125 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 : 1215626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215626 -200.05239 -200.05239 20.801692 -47.341364 -9.8765496 119.62299 -200.05239 0 1215700 -200.05415 -200.05415 -0.48530965 0.45267789 -1.6133087 -0.29529812 -200.05415 0 1215800 -200.05418 -200.05418 0.023428996 0.14292852 -0.028289866 -0.044351668 -200.05418 0 1215900 -200.05418 -200.05418 -0.17464321 -0.19070079 -0.17457219 -0.15865665 -200.05418 0 1216000 -200.05418 -200.05418 0.019403719 0.0093586972 0.021613758 0.0272387 -200.05418 0 1216100 -200.05418 -200.05418 0.010104379 0.011914392 0.0032693723 0.015129371 -200.05418 0 1216200 -200.05418 -200.05418 -3.2919256e-05 -0.0030717091 0.00017689678 0.0027960546 -200.05418 0 1216300 -200.05418 -200.05418 0.0005340484 0.00068087644 -0.00022960256 0.0011508713 -200.05418 0 1216400 -200.05418 -200.05418 6.1562818e-06 0.00089530374 -0.00043484931 -0.00044198558 -200.05418 0 1216500 -200.05418 -200.05418 -4.0863339e-08 -7.517778e-07 8.0132911e-07 -1.7214133e-07 -200.05418 0 1216557 -200.05418 -200.05418 8.2277059e-08 6.2166938e-10 1.0070546e-07 1.4550404e-07 -200.05418 0 Loop time of 9.83421 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 = -200.052388795 -200.054176664 -200.054176664 Force two-norm initial, final = 0.531213 8.91881e-10 Force max component initial, final = 0.485297 5.90208e-10 Final line search alpha, max atom move = 1 5.90208e-10 Iterations, force evaluations = 931 1861 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.041 | 9.041 | 9.041 | 0.0 | 91.93 Neigh | 0.17636 | 0.17636 | 0.17636 | 0.0 | 1.79 Comm | 0.17164 | 0.17164 | 0.17164 | 0.0 | 1.75 Output | 0.00050497 | 0.00050497 | 0.00050497 | 0.0 | 0.01 Modify | 0.010036 | 0.010036 | 0.010036 | 0.0 | 0.10 Other | | 0.4347 | | | 4.42 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: 74706 ave 74706 max 74706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74706 Ave neighs/atom = 644.017 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 : 1216557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216557 -200.0045 -200.0045 16.926502 -40.516343 -7.3895253 98.685375 -200.0045 0 1216600 -200.00564 -200.00564 8.3503197 10.804999 -0.044892192 14.290853 -200.00564 0 1216700 -200.0057 -200.0057 -0.50741536 1.2725589 -0.60101669 -2.1937883 -200.0057 0 1216800 -200.00571 -200.00571 0.18890129 0.70278769 0.26767952 -0.40376334 -200.00571 0 1216900 -200.00572 -200.00572 0.15687672 0.58853907 0.53979503 -0.65770394 -200.00572 0 1217000 -200.00572 -200.00572 -0.012209726 -0.027279487 -0.026371514 0.017021822 -200.00572 0 1217100 -200.00572 -200.00572 0.0012583208 0.0016391997 0.0010883329 0.0010474298 -200.00572 0 1217200 -200.00572 -200.00572 0.016574204 -0.0002628727 0.020096264 0.029889221 -200.00572 0 1217300 -200.00572 -200.00572 0.0024607027 0.0030177886 -0.0016469908 0.0060113104 -200.00572 0 1217400 -200.00572 -200.00572 -4.4399486e-05 -0.00017190654 -0.00023928462 0.00027799271 -200.00572 0 1217500 -200.00572 -200.00572 0.00022970008 0.00058496 -8.4536496e-05 0.00018867675 -200.00572 0 1217584 -200.00572 -200.00572 0.00013941072 0.00038590416 -0.00068356586 0.00071589387 -200.00572 0 Loop time of 11.0065 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 = -200.004503172 -200.00571652 -200.00571652 Force two-norm initial, final = 0.440282 4.68837e-06 Force max component initial, final = 0.400446 2.90464e-06 Final line search alpha, max atom move = 1 2.90464e-06 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.055 | 10.055 | 10.055 | 0.0 | 91.36 Neigh | 0.32894 | 0.32894 | 0.32894 | 0.0 | 2.99 Comm | 0.17904 | 0.17904 | 0.17904 | 0.0 | 1.63 Output | 0.00056767 | 0.00056767 | 0.00056767 | 0.0 | 0.01 Modify | 0.010262 | 0.010262 | 0.010262 | 0.0 | 0.09 Other | | 0.4323 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74622 ave 74622 max 74622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74622 Ave neighs/atom = 643.293 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 : 1217584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217584 -199.9678 -199.9678 13.222068 -31.689295 -5.1477183 76.503216 -199.9678 0 1217600 -199.96839 -199.96839 -0.0060672222 -0.73532939 0.77599999 -0.058872268 -199.96839 0 1217700 -199.9685 -199.9685 -0.73919279 0.058490612 -0.83589569 -1.4401733 -199.9685 0 1217800 -199.96851 -199.96851 -0.14476571 -0.029973451 0.071777963 -0.47610163 -199.96851 0 1217900 -199.96851 -199.96851 0.06853878 0.024896178 0.086843289 0.093876873 -199.96851 0 1218000 -199.96851 -199.96851 -0.20928135 -0.015522313 -0.45735888 -0.15496286 -199.96851 0 1218100 -199.96852 -199.96852 -0.034876645 -0.034081586 -0.0023565052 -0.068191843 -199.96852 0 1218200 -199.96852 -199.96852 0.0063979318 0.0080247158 -0.010720032 0.021889112 -199.96852 0 1218300 -199.96852 -199.96852 -0.020630099 -0.092347777 0.063925099 -0.03346762 -199.96852 0 1218400 -199.96852 -199.96852 -0.011577838 -0.010130169 -0.0067302407 -0.017873105 -199.96852 0 1218500 -199.96852 -199.96852 -0.0071277745 -0.0046182142 -0.004359132 -0.012405977 -199.96852 0 1218600 -199.96852 -199.96852 -0.013795451 -0.0079966605 -0.009168737 -0.024220954 -199.96852 0 1218700 -199.96852 -199.96852 -0.00097306766 -0.00096815326 0.0017995127 -0.0037505624 -199.96852 0 1218800 -199.96852 -199.96852 0.0049162561 0.0052806489 0.005224976 0.0042431435 -199.96852 0 1218900 -199.96852 -199.96852 0.00041437894 0.00022104278 0.0001649193 0.00085717474 -199.96852 0 1219000 -199.96852 -199.96852 -0.00011323101 -2.3867748e-05 -0.00021205779 -0.0001037675 -199.96852 0 1219016 -199.96852 -199.96852 3.3176644e-06 -8.6956239e-06 1.9284564e-05 -6.3594705e-07 -199.96852 0 Loop time of 15.2275 on 1 procs for 1432 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -199.967797593 -199.968515131 -199.968515131 Force two-norm initial, final = 0.341556 5.00666e-07 Force max component initial, final = 0.310495 1.1928e-07 Final line search alpha, max atom move = 0.5 5.96398e-08 Iterations, force evaluations = 1432 2864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.027 | 14.027 | 14.027 | 0.0 | 92.12 Neigh | 0.31896 | 0.31896 | 0.31896 | 0.0 | 2.09 Comm | 0.23739 | 0.23739 | 0.23739 | 0.0 | 1.56 Output | 0.0008707 | 0.0008707 | 0.0008707 | 0.0 | 0.01 Modify | 0.0029211 | 0.0029211 | 0.0029211 | 0.0 | 0.02 Other | | 0.6403 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74594 ave 74594 max 74594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74594 Ave neighs/atom = 643.052 Neighbor list builds = 102 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 : 1219016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219016 -199.9429 -199.9429 9.3629582 -21.40914 -3.0137092 52.511724 -199.9429 0 1219100 -199.94322 -199.94322 -0.46937477 -0.22772167 -0.67007583 -0.51032682 -199.94322 0 1219200 -199.94323 -199.94323 -0.32253083 0.085821985 -0.45676873 -0.59664575 -199.94323 0 1219300 -199.94324 -199.94324 -0.051327047 0.18816757 0.17006145 -0.51221016 -199.94324 0 1219400 -199.94324 -199.94324 -0.017667306 -0.13612104 -0.11106427 0.1941834 -199.94324 0 1219500 -199.94324 -199.94324 0.028610361 0.065582884 0.021029851 -0.00078165204 -199.94324 0 1219600 -199.94324 -199.94324 0.0011079752 -0.0025162149 0.0018162393 0.0040239014 -199.94324 0 1219700 -199.94324 -199.94324 0.0015677961 0.0016455579 0.0005316779 0.0025261526 -199.94324 0 1219800 -199.94324 -199.94324 -1.0466869e-05 5.0945492e-05 -7.588702e-05 -6.4590769e-06 -199.94324 0 1219900 -199.94324 -199.94324 -5.0330329e-06 2.075055e-06 -1.9143685e-05 1.9695314e-06 -199.94324 0 1220000 -199.94324 -199.94324 4.5838231e-05 3.2423785e-05 1.6633669e-05 8.845724e-05 -199.94324 0 1220029 -199.94324 -199.94324 -8.7991345e-05 -6.2892903e-05 -9.1529453e-05 -0.00010955168 -199.94324 0 Loop time of 10.6764 on 1 procs for 1013 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -199.942900775 -199.943236957 -199.943236957 Force two-norm initial, final = 0.233785 6.38521e-07 Force max component initial, final = 0.213154 4.44666e-07 Final line search alpha, max atom move = 1 4.44666e-07 Iterations, force evaluations = 1013 2025 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.898 | 9.898 | 9.898 | 0.0 | 92.71 Neigh | 0.12937 | 0.12937 | 0.12937 | 0.0 | 1.21 Comm | 0.17747 | 0.17747 | 0.17747 | 0.0 | 1.66 Output | 0.00056362 | 0.00056362 | 0.00056362 | 0.0 | 0.01 Modify | 0.0020645 | 0.0020645 | 0.0020645 | 0.0 | 0.02 Other | | 0.469 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74586 ave 74586 max 74586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74586 Ave neighs/atom = 642.983 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 : 1220029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220029 -199.93021 -199.93021 4.3705125 -11.448147 -1.5635985 26.123283 -199.93021 0 1220100 -199.9303 -199.9303 0.030445792 1.1219157 -0.95280323 -0.077775114 -199.9303 0 1220200 -199.9303 -199.9303 -0.096808659 -0.23144303 -0.076995149 0.018012199 -199.9303 0 1220300 -199.9303 -199.9303 0.016591863 0.11935499 -0.010628451 -0.058950954 -199.9303 0 1220400 -199.9303 -199.9303 -0.013438427 -0.047604599 0.059525955 -0.052236637 -199.9303 0 1220500 -199.9303 -199.9303 -0.053024785 -0.026569256 -0.114974 -0.017531098 -199.9303 0 1220600 -199.9303 -199.9303 0.019541979 0.014505728 0.024258037 0.019862171 -199.9303 0 1220671 -199.9303 -199.9303 -0.004917169 0.00034128901 -0.0029095627 -0.012183233 -199.9303 0 Loop time of 6.7281 on 1 procs for 642 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -199.930212046 -199.930302814 -199.930302814 Force two-norm initial, final = 0.117729 5.49781e-05 Force max component initial, final = 0.10605 4.94578e-05 Final line search alpha, max atom move = 1 4.94578e-05 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3323 | 6.3323 | 6.3323 | 0.0 | 94.12 Neigh | 0.031015 | 0.031015 | 0.031015 | 0.0 | 0.46 Comm | 0.094493 | 0.094493 | 0.094493 | 0.0 | 1.40 Output | 0.00036883 | 0.00036883 | 0.00036883 | 0.0 | 0.01 Modify | 0.0012805 | 0.0012805 | 0.0012805 | 0.0 | 0.02 Other | | 0.2687 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74602 ave 74602 max 74602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74602 Ave neighs/atom = 643.121 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 : 1220671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220671 -199.92991 -199.92991 0.19317726 -0.33684435 0.059932294 0.85644385 -199.92991 0 1220700 -199.92991 -199.92991 -0.054630202 -0.024959624 -0.17808626 0.039155274 -199.92991 0 1220800 -199.92992 -199.92992 -0.017369564 -0.0047891507 0.29520127 -0.34252081 -199.92992 0 1220900 -199.92992 -199.92992 0.054285052 0.064221917 0.087557928 0.011075312 -199.92992 0 1221000 -199.92992 -199.92992 -0.014788803 -0.047640042 -0.079664418 0.082938052 -199.92992 0 1221100 -199.92992 -199.92992 -0.00075397039 -0.0078130258 0.029325046 -0.023773931 -199.92992 0 1221200 -199.92992 -199.92992 -0.010995503 -0.010824058 -0.016218934 -0.005943518 -199.92992 0 1221300 -199.92992 -199.92992 -0.0043313677 -0.0063936382 -0.0046151101 -0.001985355 -199.92992 0 1221400 -199.92992 -199.92992 0.0039375943 0.010192996 0.00050887886 0.0011109086 -199.92992 0 1221500 -199.92992 -199.92992 -0.0005993344 -0.0010972093 0.00038482459 -0.0010856185 -199.92992 0 1221600 -199.92992 -199.92992 -0.0003826293 -0.00020999982 -0.00040934749 -0.00052854058 -199.92992 0 1221700 -199.92992 -199.92992 -3.2562558e-05 6.3701312e-05 -3.3158505e-05 -0.00012823048 -199.92992 0 1221800 -199.92992 -199.92992 3.9830619e-07 4.5000763e-08 -4.6727929e-08 1.1966457e-06 -199.92992 0 1221832 -199.92992 -199.92992 6.1077758e-10 2.345856e-08 2.8082623e-08 -4.970885e-08 -199.92992 0 Loop time of 12.0488 on 1 procs for 1161 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -199.929908454 -199.929915186 -199.929915186 Force two-norm initial, final = 0.00658 5.15325e-10 Force max component initial, final = 0.003477 2.01809e-10 Final line search alpha, max atom move = 0.5 1.00904e-10 Iterations, force evaluations = 1161 2321 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.299 | 11.299 | 11.299 | 0.0 | 93.77 Neigh | 0.007726 | 0.007726 | 0.007726 | 0.0 | 0.06 Comm | 0.18792 | 0.18792 | 0.18792 | 0.0 | 1.56 Output | 0.00071883 | 0.00071883 | 0.00071883 | 0.0 | 0.01 Modify | 0.0023503 | 0.0023503 | 0.0023503 | 0.0 | 0.02 Other | | 0.5515 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74594 ave 74594 max 74594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74594 Ave neighs/atom = 643.052 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 : 1221832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221832 -199.942 -199.942 -4.0764647 10.54535 1.5924098 -24.367154 -199.942 0 1221900 -199.94207 -199.94207 -0.35420718 -0.040276785 -0.33661627 -0.68572849 -199.94207 0 1222000 -199.94208 -199.94208 0.054348992 -0.017623364 0.1105178 0.07015254 -199.94208 0 1222100 -199.94208 -199.94208 -0.066876729 -0.10690641 -0.025447146 -0.068276627 -199.94208 0 1222200 -199.94208 -199.94208 -0.0099733851 0.010843992 -0.029100612 -0.011663536 -199.94208 0 1222300 -199.94208 -199.94208 0.00071809982 0.0055271605 0.040524628 -0.043897489 -199.94208 0 1222400 -199.94208 -199.94208 -0.011125773 -0.01134638 -0.059409936 0.037378998 -199.94208 0 1222500 -199.94208 -199.94208 0.014657657 0.015364793 0.009222762 0.019385415 -199.94208 0 1222600 -199.94208 -199.94208 0.0041693275 -0.001378542 0.0061349383 0.0077515862 -199.94208 0 1222700 -199.94208 -199.94208 -0.0032574151 -0.0023007433 -0.008124627 0.00065312497 -199.94208 0 1222800 -199.94208 -199.94208 -0.00044254464 0.0010017568 -0.00077071691 -0.0015586738 -199.94208 0 1222900 -199.94208 -199.94208 -0.00016462633 -0.0029415481 -0.0015533778 0.0040010469 -199.94208 0 1222936 -199.94208 -199.94208 -0.0035403524 -0.0043388156 -0.0012258023 -0.0050564392 -199.94208 0 Loop time of 11.5586 on 1 procs for 1104 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -199.941996785 -199.942077043 -199.942077043 Force two-norm initial, final = 0.109633 2.77708e-05 Force max component initial, final = 0.0989263 2.05288e-05 Final line search alpha, max atom move = 1 2.05288e-05 Iterations, force evaluations = 1104 2208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.832 | 10.832 | 10.832 | 0.0 | 93.71 Neigh | 0.071386 | 0.071386 | 0.071386 | 0.0 | 0.62 Comm | 0.20544 | 0.20544 | 0.20544 | 0.0 | 1.78 Output | 0.00063181 | 0.00063181 | 0.00063181 | 0.0 | 0.01 Modify | 0.0022347 | 0.0022347 | 0.0022347 | 0.0 | 0.02 Other | | 0.4473 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74610 ave 74610 max 74610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74610 Ave neighs/atom = 643.19 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 : 1222936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222936 -199.9663 -199.9663 -8.7984174 20.195653 2.95109 -49.541995 -199.9663 0 1223000 -199.96658 -199.96658 0.65339974 1.1199905 -3.3973345 4.2375432 -199.96658 0 1223100 -199.9666 -199.9666 -0.55177774 -1.9392444 0.10089858 0.18301261 -199.9666 0 1223200 -199.96661 -199.96661 0.050049444 0.098178325 -0.0052633631 0.05723337 -199.96661 0 1223300 -199.96661 -199.96661 -0.245388 -0.31443332 -0.23657485 -0.18515583 -199.96661 0 1223400 -199.96661 -199.96661 -0.056843533 -0.18715463 -0.077884592 0.094508627 -199.96661 0 1223500 -199.96661 -199.96661 0.0007726022 -0.017748249 -0.036169178 0.056235234 -199.96661 0 1223600 -199.96661 -199.96661 0.026710364 0.05363178 0.035657859 -0.0091585474 -199.96661 0 1223700 -199.96661 -199.96661 -0.0064782789 -0.0091760178 -0.0065460047 -0.0037128141 -199.96661 0 1223800 -199.96661 -199.96661 -0.0008820678 -0.0031722785 -0.0025505971 0.0030766722 -199.96661 0 1223900 -199.96661 -199.96661 0.0013128031 0.0019891442 0.0022089729 -0.00025970785 -199.96661 0 1224000 -199.96661 -199.96661 2.6903622e-06 6.6181959e-05 7.0939594e-05 -0.00012905047 -199.96661 0 1224063 -199.96661 -199.96661 2.7111871e-06 -7.2799068e-06 -7.1979537e-06 2.2611422e-05 -199.96661 0 Loop time of 12.1419 on 1 procs for 1127 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -199.966300894 -199.966611119 -199.966611119 Force two-norm initial, final = 0.220622 1.27737e-07 Force max component initial, final = 0.201122 9.17985e-08 Final line search alpha, max atom move = 0.5 4.58993e-08 Iterations, force evaluations = 1127 2254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.099 | 11.099 | 11.099 | 0.0 | 91.41 Neigh | 0.36208 | 0.36208 | 0.36208 | 0.0 | 2.98 Comm | 0.20067 | 0.20067 | 0.20067 | 0.0 | 1.65 Output | 0.00060892 | 0.00060892 | 0.00060892 | 0.0 | 0.01 Modify | 0.0023031 | 0.0023031 | 0.0023031 | 0.0 | 0.02 Other | | 0.4776 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74654 ave 74654 max 74654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74654 Ave neighs/atom = 643.569 Neighbor list builds = 132 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 : 1224063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224063 -200.00243 -200.00243 -12.425048 29.954886 4.9506016 -72.180633 -200.00243 0 1224100 -200.00306 -200.00306 -0.62556959 -1.9082873 1.0718631 -1.0402846 -200.00306 0 1224200 -200.0031 -200.0031 -0.67476885 -0.83168772 -1.3644244 0.17180559 -200.0031 0 1224300 -200.00311 -200.00311 0.015916707 -0.065727703 0.43299353 -0.31951571 -200.00311 0 1224400 -200.00311 -200.00311 0.0043289395 0.031208766 0.2169412 -0.23516315 -200.00311 0 1224500 -200.00311 -200.00311 0.050088017 0.059348776 0.014761203 0.076154072 -200.00311 0 1224600 -200.00311 -200.00311 0.064618706 0.042186297 0.016817563 0.13485226 -200.00311 0 1224700 -200.00311 -200.00311 -0.021505138 -0.012303083 -0.013502834 -0.038709496 -200.00311 0 1224800 -200.00311 -200.00311 -0.0041216155 -0.0054606606 -0.002052836 -0.0048513499 -200.00311 0 1224862 -200.00311 -200.00311 0.0029663119 -0.00056831887 0.0027406461 0.0067266084 -200.00311 0 Loop time of 8.55831 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 = -200.002434124 -200.003106414 -200.003106414 Force two-norm initial, final = 0.322427 3.48362e-05 Force max component initial, final = 0.292996 2.7307e-05 Final line search alpha, max atom move = 1 2.7307e-05 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8968 | 7.8968 | 7.8968 | 0.0 | 92.27 Neigh | 0.23288 | 0.23288 | 0.23288 | 0.0 | 2.72 Comm | 0.16097 | 0.16097 | 0.16097 | 0.0 | 1.88 Output | 0.00045252 | 0.00045252 | 0.00045252 | 0.0 | 0.01 Modify | 0.0016775 | 0.0016775 | 0.0016775 | 0.0 | 0.02 Other | | 0.2655 | | | 3.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74698 ave 74698 max 74698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74698 Ave neighs/atom = 643.948 Neighbor list builds = 82 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 : 1224862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224862 -200.04978 -200.04978 -16.23048 38.015633 6.9801557 -93.687228 -200.04978 0 1224900 -200.05083 -200.05083 -1.7003597 3.5986215 -1.005147 -7.6945536 -200.05083 0 1225000 -200.0509 -200.0509 1.0150504 3.172258 1.0108994 -1.1380063 -200.0509 0 1225100 -200.05091 -200.05091 0.20225626 -0.42197455 0.75192964 0.27681369 -200.05091 0 1225200 -200.05092 -200.05092 0.52525653 0.73306954 -0.074529239 0.91722928 -200.05092 0 1225300 -200.05092 -200.05092 0.12587714 0.27011633 -0.0068999379 0.11441502 -200.05092 0 1225400 -200.05092 -200.05092 0.01696614 0.019542668 0.0057072967 0.025648454 -200.05092 0 1225500 -200.05092 -200.05092 0.026535837 0.01851125 0.046740447 0.014355814 -200.05092 0 1225524 -200.05092 -200.05092 -0.00045978383 0.00060060125 0.00016770253 -0.0021476553 -200.05092 0 Loop time of 7.41572 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 = -200.049775301 -200.050917564 -200.050917564 Force two-norm initial, final = 0.417263 1.28177e-05 Force max component initial, final = 0.380242 8.71749e-06 Final line search alpha, max atom move = 1 8.71749e-06 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4567 | 6.4567 | 6.4567 | 0.0 | 87.07 Neigh | 0.49278 | 0.49278 | 0.49278 | 0.0 | 6.65 Comm | 0.1638 | 0.1638 | 0.1638 | 0.0 | 2.21 Output | 0.00039816 | 0.00039816 | 0.00039816 | 0.0 | 0.01 Modify | 0.001374 | 0.001374 | 0.001374 | 0.0 | 0.02 Other | | 0.3006 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74758 ave 74758 max 74758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74758 Ave neighs/atom = 644.466 Neighbor list builds = 154 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1225524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225524 -200.10737 -200.10737 -19.750564 44.287639 9.3332594 -112.87259 -200.10737 0 1225600 -200.10901 -200.10901 -1.734335 -1.8143621 -0.036807176 -3.3518359 -200.10901 0 1225700 -200.10905 -200.10905 0.29371798 1.0786186 0.088300892 -0.28576553 -200.10905 0 1225800 -200.10905 -200.10905 0.29209869 0.42176174 0.13750323 0.31703111 -200.10905 0 1225900 -200.10905 -200.10905 -0.073608307 -0.092088349 -0.12805818 -0.00067838878 -200.10905 0 1226000 -200.10905 -200.10905 0.045861427 0.24097353 0.16026723 -0.26365648 -200.10905 0 1226100 -200.10905 -200.10905 0.013053441 0.081097088 0.058237407 -0.10017417 -200.10905 0 1226200 -200.10905 -200.10905 0.040530183 0.034370514 0.048916953 0.038303081 -200.10905 0 1226300 -200.10905 -200.10905 0.0058227064 0.0067514425 -0.0099531633 0.02066984 -200.10905 0 1226400 -200.10905 -200.10905 0.013461587 0.0037128923 0.0080317488 0.028640121 -200.10905 0 1226500 -200.10905 -200.10905 -0.00046686557 -0.0052740043 -0.0057779538 0.0096513614 -200.10905 0 1226571 -200.10905 -200.10905 0.0058410962 0.002895085 0.0022906948 0.012337509 -200.10905 0 Loop time of 11.3505 on 1 procs for 1047 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.107368486 -200.109050828 -200.109050828 Force two-norm initial, final = 0.500657 5.24816e-05 Force max component initial, final = 0.458022 5.0071e-05 Final line search alpha, max atom move = 1 5.0071e-05 Iterations, force evaluations = 1047 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.293 | 10.293 | 10.293 | 0.0 | 90.68 Neigh | 0.41771 | 0.41771 | 0.41771 | 0.0 | 3.68 Comm | 0.21326 | 0.21326 | 0.21326 | 0.0 | 1.88 Output | 0.00060987 | 0.00060987 | 0.00060987 | 0.0 | 0.01 Modify | 0.0021579 | 0.0021579 | 0.0021579 | 0.0 | 0.02 Other | | 0.4236 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74802 ave 74802 max 74802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74802 Ave neighs/atom = 644.845 Neighbor list builds = 132 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 : 1226571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226571 -200.1739 -200.1739 -22.599703 48.326469 12.098795 -128.22437 -200.1739 0 1226600 -200.17594 -200.17594 -0.908012 -2.5919903 0.209127 -0.34117275 -200.17594 0 1226700 -200.17611 -200.17611 0.6450049 0.11205403 0.14179028 1.6811704 -200.17611 0 1226800 -200.17613 -200.17613 0.24275955 0.017690198 0.22238145 0.48820699 -200.17613 0 1226900 -200.17613 -200.17613 0.045539584 -0.010701191 0.022459057 0.12486089 -200.17613 0 1227000 -200.17613 -200.17613 0.0007566061 -0.0034023727 0.011103951 -0.0054317601 -200.17613 0 1227100 -200.17613 -200.17613 -0.0035324113 -0.0026864368 -0.0030671747 -0.0048436224 -200.17613 0 1227200 -200.17613 -200.17613 0.00076763227 -0.0031532281 0.001158875 0.0042972499 -200.17613 0 1227300 -200.17613 -200.17613 -0.0036406849 -0.0084982361 -0.023213942 0.020790123 -200.17613 0 1227400 -200.17613 -200.17613 1.3688337e-05 -1.2589123e-05 5.1564313e-05 2.0898199e-06 -200.17613 0 1227500 -200.17613 -200.17613 -3.8545084e-09 -1.1440188e-07 4.7881174e-08 5.4957182e-08 -200.17613 0 1227600 -200.17613 -200.17613 1.1513775e-09 2.0461217e-09 9.954244e-10 4.1258659e-10 -200.17613 0 1227653 -200.17613 -200.17613 -3.9742194e-10 -8.0925064e-10 -8.882638e-10 5.0524862e-10 -200.17613 0 Loop time of 11.5462 on 1 procs for 1082 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.173900298 -200.176131752 -200.176131752 Force two-norm initial, final = 0.566402 6.38255e-12 Force max component initial, final = 0.5202 3.60294e-12 Final line search alpha, max atom move = 1 3.60294e-12 Iterations, force evaluations = 1082 2164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.568 | 10.568 | 10.568 | 0.0 | 91.52 Neigh | 0.29254 | 0.29254 | 0.29254 | 0.0 | 2.53 Comm | 0.20856 | 0.20856 | 0.20856 | 0.0 | 1.81 Output | 0.00063658 | 0.00063658 | 0.00063658 | 0.0 | 0.01 Modify | 0.0022511 | 0.0022511 | 0.0022511 | 0.0 | 0.02 Other | | 0.4746 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9374 ave 9374 max 9374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74854 ave 74854 max 74854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74854 Ave neighs/atom = 645.293 Neighbor list builds = 98 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1227653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227653 -200.24759 -200.24759 -24.644286 49.852772 15.819008 -139.60464 -200.24759 0 1227700 -200.25016 -200.25016 3.0734076 -8.8637531 15.572191 2.5117847 -200.25016 0 1227800 -200.25028 -200.25028 -0.032150576 2.0161221 0.41680897 -2.5293828 -200.25028 0 1227900 -200.25031 -200.25031 -0.0091662269 3.2556555 -2.2125449 -1.0706093 -200.25031 0 1228000 -200.25031 -200.25031 -0.051470346 0.013759885 -0.087970868 -0.080200054 -200.25031 0 1228100 -200.25031 -200.25031 -0.079211848 -0.015970683 -0.09607243 -0.12559243 -200.25031 0 1228200 -200.25031 -200.25031 -0.013946376 -0.017271594 -0.023070529 -0.001497004 -200.25031 0 1228300 -200.25031 -200.25031 0.015616889 -0.013714867 0.014504101 0.046061434 -200.25031 0 1228400 -200.25031 -200.25031 0.0001308952 0.00085346846 0.00049619757 -0.00095698043 -200.25031 0 1228500 -200.25031 -200.25031 5.0505315e-06 3.8983771e-05 6.0724721e-05 -8.4556897e-05 -200.25031 0 1228506 -200.25031 -200.25031 1.4013251e-05 -5.6623862e-06 4.802723e-06 4.2899416e-05 -200.25031 0 Loop time of 9.37252 on 1 procs for 853 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.24759446 -200.250312297 -200.250312297 Force two-norm initial, final = 0.613887 1.7884e-07 Force max component initial, final = 0.566223 1.74032e-07 Final line search alpha, max atom move = 1 1.74032e-07 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3355 | 8.3355 | 8.3355 | 0.0 | 88.94 Neigh | 0.43215 | 0.43215 | 0.43215 | 0.0 | 4.61 Comm | 0.20839 | 0.20839 | 0.20839 | 0.0 | 2.22 Output | 0.0005486 | 0.0005486 | 0.0005486 | 0.0 | 0.01 Modify | 0.0017588 | 0.0017588 | 0.0017588 | 0.0 | 0.02 Other | | 0.3942 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74970 ave 74970 max 74970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74970 Ave neighs/atom = 646.293 Neighbor list builds = 158 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 : 1228506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228506 -200.3261 -200.3261 -26.058548 48.128352 20.034568 -146.33857 -200.3261 0 1228600 -200.32911 -200.32911 -4.3144583 -3.0958066 -2.7763671 -7.0712011 -200.32911 0 1228700 -200.32916 -200.32916 -1.2813517 -2.0853381 -1.5101424 -0.24857452 -200.32916 0 1228800 -200.32917 -200.32917 -0.040787492 -0.039463924 -0.34057744 0.25767888 -200.32917 0 1228900 -200.32917 -200.32917 -0.0092038016 0.034809006 -0.025114537 -0.037305873 -200.32917 0 1229000 -200.32917 -200.32917 0.0044356699 0.092882757 -0.16010228 0.080526531 -200.32917 0 1229100 -200.32917 -200.32917 -0.0036768742 -0.0020315867 -0.0032165859 -0.0057824499 -200.32917 0 1229200 -200.32917 -200.32917 0.0060969224 0.011015427 0.022714128 -0.015438788 -200.32917 0 1229300 -200.32917 -200.32917 -2.1217123e-05 1.1162617e-05 -2.673164e-05 -4.8082345e-05 -200.32917 0 1229400 -200.32917 -200.32917 -7.4952901e-08 -5.2935163e-08 -9.6290338e-08 -7.5633203e-08 -200.32917 0 1229439 -200.32917 -200.32917 1.6457299e-08 5.0064329e-08 -2.806137e-08 2.7368937e-08 -200.32917 0 Loop time of 10.3283 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 = -200.326102281 -200.32916928 -200.32916928 Force two-norm initial, final = 0.639762 2.58065e-10 Force max component initial, final = 0.593372 2.02888e-10 Final line search alpha, max atom move = 1 2.02888e-10 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.13 | 9.13 | 9.13 | 0.0 | 88.40 Neigh | 0.51232 | 0.51232 | 0.51232 | 0.0 | 4.96 Comm | 0.20916 | 0.20916 | 0.20916 | 0.0 | 2.03 Output | 0.00053954 | 0.00053954 | 0.00053954 | 0.0 | 0.01 Modify | 0.010161 | 0.010161 | 0.010161 | 0.0 | 0.10 Other | | 0.4661 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9353 ave 9353 max 9353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75006 ave 75006 max 75006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75006 Ave neighs/atom = 646.603 Neighbor list builds = 186 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 : 1229439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229439 -200.40648 -200.40648 -26.274899 42.869261 25.025942 -146.7199 -200.40648 0 1229500 -200.40944 -200.40944 -2.3593932 -4.0745942 -2.1529582 -0.85062728 -200.40944 0 1229600 -200.4096 -200.4096 -0.57183606 -4.6848131 0.31665449 2.6526505 -200.4096 0 1229700 -200.40967 -200.40967 -0.16055936 -0.1274815 -0.35337402 -0.00082255869 -200.40967 0 1229800 -200.40967 -200.40967 0.012526771 -0.017561968 0.0031722426 0.05197004 -200.40967 0 1229900 -200.40967 -200.40967 -0.0024183879 0.0045237888 0.0020692465 -0.013848199 -200.40967 0 1230000 -200.40967 -200.40967 0.011666059 0.022242064 0.027331647 -0.014575535 -200.40967 0 1230100 -200.40967 -200.40967 0.00087015323 0.0027136674 0.00058013449 -0.00068334217 -200.40967 0 1230200 -200.40967 -200.40967 0.0016001867 0.0052456635 0.00028950356 -0.00073460695 -200.40967 0 1230300 -200.40967 -200.40967 0.00018674717 -0.00024054553 -0.00033277594 0.001133563 -200.40967 0 1230400 -200.40967 -200.40967 7.0068162e-06 0.0002891214 0.00031917287 -0.00058727382 -200.40967 0 1230461 -200.40967 -200.40967 0.00012225229 0.00019651427 7.0576747e-05 9.966586e-05 -200.40967 0 Loop time of 11.2717 on 1 procs for 1022 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.406477194 -200.409671114 -200.409671114 Force two-norm initial, final = 0.638039 1.01219e-06 Force max component initial, final = 0.59475 7.96168e-07 Final line search alpha, max atom move = 1 7.96168e-07 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.057 | 10.057 | 10.057 | 0.0 | 89.22 Neigh | 0.5727 | 0.5727 | 0.5727 | 0.0 | 5.08 Comm | 0.20631 | 0.20631 | 0.20631 | 0.0 | 1.83 Output | 0.0005939 | 0.0005939 | 0.0005939 | 0.0 | 0.01 Modify | 0.0020835 | 0.0020835 | 0.0020835 | 0.0 | 0.02 Other | | 0.433 | | | 3.84 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: 74846 ave 74846 max 74846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74846 Ave neighs/atom = 645.224 Neighbor list builds = 194 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1230461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230461 -200.48518 -200.48518 -25.481469 33.826268 30.634301 -140.90498 -200.48518 0 1230500 -200.48792 -200.48792 15.007295 19.149426 27.51992 -1.6474593 -200.48792 0 1230600 -200.4882 -200.4882 -0.43467822 0.020435479 -0.38852005 -0.93595008 -200.4882 0 1230700 -200.48822 -200.48822 0.73842026 1.0741116 0.37920882 0.7619404 -200.48822 0 1230800 -200.48822 -200.48822 0.21074934 0.2453363 0.619965 -0.23305329 -200.48822 0 1230900 -200.48822 -200.48822 0.041202094 0.23450046 0.043608032 -0.1545022 -200.48822 0 1231000 -200.48822 -200.48822 -0.15624999 -0.25235037 -0.10235766 -0.11404194 -200.48822 0 1231100 -200.48822 -200.48822 -0.0081787011 0.0012674304 -0.025082491 -0.00072104309 -200.48822 0 1231200 -200.48822 -200.48822 0.053167744 0.037156885 0.051893774 0.070452573 -200.48822 0 1231300 -200.48822 -200.48822 0.0043734172 0.012917322 -0.0037342382 0.003937168 -200.48822 0 1231400 -200.48822 -200.48822 0.00018723173 0.00020288536 -2.4705216e-05 0.00038351505 -200.48822 0 1231462 -200.48822 -200.48822 0.00045788772 0.00030832929 0.0004035101 0.00066182376 -200.48822 0 Loop time of 10.8973 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 = -200.485180623 -200.488224842 -200.488224842 Force two-norm initial, final = 0.610249 3.4029e-06 Force max component initial, final = 0.571019 2.6828e-06 Final line search alpha, max atom move = 1 2.6828e-06 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9048 | 9.9048 | 9.9048 | 0.0 | 90.89 Neigh | 0.37393 | 0.37393 | 0.37393 | 0.0 | 3.43 Comm | 0.22183 | 0.22183 | 0.22183 | 0.0 | 2.04 Output | 0.0005827 | 0.0005827 | 0.0005827 | 0.0 | 0.01 Modify | 0.010226 | 0.010226 | 0.010226 | 0.0 | 0.09 Other | | 0.3859 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74822 ave 74822 max 74822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74822 Ave neighs/atom = 645.017 Neighbor list builds = 142 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1231462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231462 -200.55826 -200.55826 -23.262707 21.532864 36.813461 -128.13445 -200.55826 0 1231500 -200.56064 -200.56064 -5.4097182 0.45152254 -10.325266 -6.3554108 -200.56064 0 1231600 -200.56084 -200.56084 -0.59371021 1.289923 -0.33106669 -2.7399869 -200.56084 0 1231700 -200.56086 -200.56086 -1.3058238 -0.8189989 -1.4500943 -1.6483781 -200.56086 0 1231800 -200.56086 -200.56086 0.62028658 -0.089545848 0.27619476 1.6742108 -200.56086 0 1231900 -200.56087 -200.56087 -0.010103966 0.53428465 -0.4075462 -0.15705035 -200.56087 0 1232000 -200.56087 -200.56087 0.030837432 0.14940947 0.2656002 -0.32249737 -200.56087 0 1232100 -200.56087 -200.56087 0.021489929 0.1214015 -0.026741339 -0.030190378 -200.56087 0 1232200 -200.56087 -200.56087 -0.014810221 -0.019382887 -0.0071594727 -0.017888304 -200.56087 0 1232300 -200.56087 -200.56087 -0.002148734 0.0048149105 0.0010090136 -0.012270126 -200.56087 0 1232400 -200.56087 -200.56087 -0.00057935634 -0.00052606602 -0.00017064187 -0.0010413611 -200.56087 0 1232488 -200.56087 -200.56087 -6.7286138e-06 -9.0616818e-06 -4.3757058e-06 -6.7484536e-06 -200.56087 0 Loop time of 11.3849 on 1 procs for 1026 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.558258267 -200.560868397 -200.560868397 Force two-norm initial, final = 0.556485 7.81052e-08 Force max component initial, final = 0.519131 3.66986e-08 Final line search alpha, max atom move = 1 3.66986e-08 Iterations, force evaluations = 1026 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.116 | 10.116 | 10.116 | 0.0 | 88.85 Neigh | 0.63068 | 0.63068 | 0.63068 | 0.0 | 5.54 Comm | 0.17709 | 0.17709 | 0.17709 | 0.0 | 1.56 Output | 0.00064278 | 0.00064278 | 0.00064278 | 0.0 | 0.01 Modify | 0.00214 | 0.00214 | 0.00214 | 0.0 | 0.02 Other | | 0.4585 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74890 ave 74890 max 74890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74890 Ave neighs/atom = 645.603 Neighbor list builds = 218 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1232488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232488 -200.6217 -200.6217 -20.091656 6.1005529 43.293514 -109.66903 -200.6217 0 1232500 -200.62305 -200.62305 -5.2615612 6.1257538 -4.963218 -16.947219 -200.62305 0 1232600 -200.62357 -200.62357 1.2710095 1.1429463 -1.6977143 4.3677963 -200.62357 0 1232700 -200.62366 -200.62366 -0.0140971 1.0483476 0.81261206 -1.903251 -200.62366 0 1232800 -200.62367 -200.62367 0.18074624 -0.11272411 0.084098512 0.57086432 -200.62367 0 1232900 -200.62367 -200.62367 0.013474414 0.018233688 -0.0018085293 0.023998083 -200.62367 0 1233000 -200.62367 -200.62367 -0.066433817 -0.097063325 -0.053467438 -0.048770687 -200.62367 0 1233100 -200.62367 -200.62367 -0.00023955912 0.0028181237 -0.001424165 -0.0021126361 -200.62367 0 1233200 -200.62367 -200.62367 7.6884025e-06 5.8908506e-06 6.1481276e-06 1.1026229e-05 -200.62367 0 1233300 -200.62367 -200.62367 -7.1179998e-06 -5.0354046e-06 -5.1547145e-06 -1.116388e-05 -200.62367 0 1233400 -200.62367 -200.62367 -9.5729499e-06 -2.0939727e-05 -1.4880333e-05 7.1012104e-06 -200.62367 0 1233500 -200.62367 -200.62367 -1.0341909e-05 -2.1896904e-05 -3.3808593e-05 2.4679769e-05 -200.62367 0 1233600 -200.62367 -200.62367 -2.6654601e-06 -5.5261184e-06 9.1815367e-07 -3.3884155e-06 -200.62367 0 1233700 -200.62367 -200.62367 2.9250435e-07 1.2084621e-06 1.4748617e-07 -4.7843524e-07 -200.62367 0 1233750 -200.62367 -200.62367 -1.4149731e-07 5.3632232e-08 -3.9251018e-07 -8.5613972e-08 -200.62367 0 Loop time of 14.1174 on 1 procs for 1262 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.621701813 -200.623670617 -200.623670617 Force two-norm initial, final = 0.486215 1.88337e-09 Force max component initial, final = 0.444218 1.58928e-09 Final line search alpha, max atom move = 1 1.58928e-09 Iterations, force evaluations = 1262 2522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.44 | 12.44 | 12.44 | 0.0 | 88.12 Neigh | 0.91777 | 0.91777 | 0.91777 | 0.0 | 6.50 Comm | 0.26084 | 0.26084 | 0.26084 | 0.0 | 1.85 Output | 0.0007875 | 0.0007875 | 0.0007875 | 0.0 | 0.01 Modify | 0.0025744 | 0.0025744 | 0.0025744 | 0.0 | 0.02 Other | | 0.4958 | | | 3.51 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: 74926 ave 74926 max 74926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74926 Ave neighs/atom = 645.914 Neighbor list builds = 300 Dangerous builds = 223 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1233750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233750 -200.67203 -200.67203 -15.995966 -11.26394 49.399908 -86.123867 -200.67203 0 1233800 -200.6732 -200.6732 -6.1910637 -4.8505173 -7.3848589 -6.3378149 -200.6732 0 1233900 -200.67328 -200.67328 -2.1772673 -2.1766414 -3.125613 -1.2295475 -200.67328 0 1234000 -200.67329 -200.67329 0.29900218 0.27594875 -0.32968322 0.95074102 -200.67329 0 1234100 -200.67329 -200.67329 -0.59442171 -0.40597833 -0.94091074 -0.43637604 -200.67329 0 1234200 -200.67329 -200.67329 -0.022031302 -0.036583142 -0.15492029 0.12540953 -200.67329 0 1234300 -200.67329 -200.67329 -0.047224269 0.0484999 -0.031916435 -0.15825627 -200.67329 0 1234400 -200.67329 -200.67329 0.037881506 0.010600006 -0.061946441 0.16499095 -200.67329 0 1234500 -200.67329 -200.67329 -0.025493054 0.023526442 -0.051939933 -0.04806567 -200.67329 0 1234600 -200.67329 -200.67329 -0.006326851 -0.0081765986 -0.0043925725 -0.006411382 -200.67329 0 1234700 -200.67329 -200.67329 -0.00019015811 -0.0008777018 -0.00024145106 0.00054867853 -200.67329 0 1234800 -200.67329 -200.67329 -1.906919e-05 -8.5836107e-05 -0.00013368192 0.00016231046 -200.67329 0 1234900 -200.67329 -200.67329 -1.4547287e-05 -2.1730125e-07 -3.8052407e-05 -5.3721518e-06 -200.67329 0 1234946 -200.67329 -200.67329 2.1010983e-06 -3.6895446e-06 5.0716853e-06 4.9211542e-06 -200.67329 0 Loop time of 13.0894 on 1 procs for 1196 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.672032302 -200.673290014 -200.673290014 Force two-norm initial, final = 0.410604 3.55521e-08 Force max component initial, final = 0.348782 2.0531e-08 Final line search alpha, max atom move = 1 2.0531e-08 Iterations, force evaluations = 1196 2391 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.782 | 11.782 | 11.782 | 0.0 | 90.01 Neigh | 0.56811 | 0.56811 | 0.56811 | 0.0 | 4.34 Comm | 0.23176 | 0.23176 | 0.23176 | 0.0 | 1.77 Output | 0.00068879 | 0.00068879 | 0.00068879 | 0.0 | 0.01 Modify | 0.0024517 | 0.0024517 | 0.0024517 | 0.0 | 0.02 Other | | 0.5043 | | | 3.85 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: 74954 ave 74954 max 74954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74954 Ave neighs/atom = 646.155 Neighbor list builds = 195 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1234946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234946 -200.70693 -200.70693 -10.753077 -28.472618 55.03862 -58.825234 -200.70693 0 1235000 -200.70752 -200.70752 -2.9402726 -1.6634866 -2.3445355 -4.8127957 -200.70752 0 1235100 -200.70755 -200.70755 0.90433429 0.39701259 0.9868949 1.3290954 -200.70755 0 1235200 -200.70755 -200.70755 0.2839015 0.060537824 0.45030298 0.34086369 -200.70755 0 1235300 -200.70756 -200.70756 -1.2924353 -1.3590757 -1.1078359 -1.4103944 -200.70756 0 1235400 -200.70756 -200.70756 -0.54133612 -0.42515834 -0.012640211 -1.1862098 -200.70756 0 1235500 -200.70757 -200.70757 -0.044448716 -0.23414387 -0.27609128 0.376889 -200.70757 0 1235600 -200.70757 -200.70757 0.043731947 0.031038893 -0.17510975 0.2752667 -200.70757 0 1235700 -200.70757 -200.70757 0.045078321 0.012265422 0.065501969 0.057467572 -200.70757 0 1235800 -200.70757 -200.70757 0.00030694197 0.00057291992 0.00074800116 -0.00040009517 -200.70757 0 1235900 -200.70757 -200.70757 -0.00023555222 -4.8721165e-05 -0.00015443984 -0.00050349565 -200.70757 0 1236000 -200.70757 -200.70757 3.1891572e-07 2.1720632e-06 -4.4986547e-06 3.2833387e-06 -200.70757 0 1236092 -200.70757 -200.70757 1.2107034e-09 -1.6246869e-09 3.3925599e-09 1.8642374e-09 -200.70757 0 Loop time of 12.1902 on 1 procs for 1146 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.706928303 -200.707566667 -200.707566667 Force two-norm initial, final = 0.34934 4.84871e-11 Force max component initial, final = 0.238195 1.37315e-11 Final line search alpha, max atom move = 1 1.37315e-11 Iterations, force evaluations = 1146 2292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.272 | 11.272 | 11.272 | 0.0 | 92.47 Neigh | 0.20886 | 0.20886 | 0.20886 | 0.0 | 1.71 Comm | 0.21615 | 0.21615 | 0.21615 | 0.0 | 1.77 Output | 0.00065088 | 0.00065088 | 0.00065088 | 0.0 | 0.01 Modify | 0.0023277 | 0.0023277 | 0.0023277 | 0.0 | 0.02 Other | | 0.4904 | | | 4.02 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: 74862 ave 74862 max 74862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74862 Ave neighs/atom = 645.362 Neighbor list builds = 78 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 : 1236092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236092 -200.72573 -200.72573 -5.4456598 -44.137301 58.818226 -31.017904 -200.72573 0 1236100 -200.72591 -200.72591 0.35759791 -1.0990399 2.6518191 -0.47998543 -200.72591 0 1236200 -200.72597 -200.72597 -0.24322981 0.15000667 -0.96380806 0.084111958 -200.72597 0 1236300 -200.72598 -200.72598 0.0018782346 0.40328788 -0.38274149 -0.014911681 -200.72598 0 1236400 -200.72598 -200.72598 -0.24150371 -0.27475136 -0.31174343 -0.13801635 -200.72598 0 1236500 -200.72598 -200.72598 -0.015123223 -0.021568891 -0.028863288 0.0050625086 -200.72598 0 1236600 -200.72598 -200.72598 -0.010488712 -0.0032870309 -0.027071942 -0.0011071618 -200.72598 0 1236700 -200.72598 -200.72598 0.0085652145 0.060851225 -0.01493978 -0.020215801 -200.72598 0 1236800 -200.72598 -200.72598 0.00021144535 -0.0016266712 -0.00011234377 0.002373351 -200.72598 0 1236900 -200.72598 -200.72598 -0.0011564005 0.0019350448 0.00052455612 -0.0059288024 -200.72598 0 1237000 -200.72598 -200.72598 -0.00038591349 -0.00090366732 -0.00087724943 0.00062317628 -200.72598 0 1237085 -200.72598 -200.72598 0.00038648502 0.00038150385 -1.9980287e-05 0.00079793148 -200.72598 0 Loop time of 10.4341 on 1 procs for 993 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.72573375 -200.725977112 -200.725977112 Force two-norm initial, final = 0.324226 3.88618e-06 Force max component initial, final = 0.238144 3.23095e-06 Final line search alpha, max atom move = 1 3.23095e-06 Iterations, force evaluations = 993 1985 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7771 | 9.7771 | 9.7771 | 0.0 | 93.70 Neigh | 0.08977 | 0.08977 | 0.08977 | 0.0 | 0.86 Comm | 0.1662 | 0.1662 | 0.1662 | 0.0 | 1.59 Output | 0.00056863 | 0.00056863 | 0.00056863 | 0.0 | 0.01 Modify | 0.0020266 | 0.0020266 | 0.0020266 | 0.0 | 0.02 Other | | 0.3984 | | | 3.82 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: 74850 ave 74850 max 74850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74850 Ave neighs/atom = 645.259 Neighbor list builds = 38 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1237085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237085 -200.7296 -200.7296 -1.3308587 -57.312596 59.89242 -6.5723998 -200.7296 0 1237100 -200.7297 -200.7297 -0.45348182 -0.29332647 -0.82769114 -0.23942786 -200.7297 0 1237200 -200.72971 -200.72971 -0.042269153 0.0076804187 -0.049335015 -0.085152862 -200.72971 0 1237300 -200.72971 -200.72971 -0.010568591 -0.017825357 -0.011139738 -0.0027406782 -200.72971 0 1237400 -200.72971 -200.72971 -0.026515373 -0.038068086 -0.029882229 -0.011595805 -200.72971 0 1237500 -200.72971 -200.72971 1.3498951e-05 -0.00027008363 -0.00014538652 0.00045596699 -200.72971 0 1237600 -200.72971 -200.72971 -0.00025332581 -0.00039973493 -0.00020015098 -0.00016009153 -200.72971 0 1237700 -200.72971 -200.72971 -1.8044166e-05 -3.5447168e-06 -1.5215627e-05 -3.5372153e-05 -200.72971 0 1237800 -200.72971 -200.72971 9.7612201e-06 1.1333315e-05 8.2167633e-06 9.7335816e-06 -200.72971 0 1237900 -200.72971 -200.72971 -2.5206731e-09 -9.1433998e-09 2.5356871e-09 -9.5430667e-10 -200.72971 0 1238000 -200.72971 -200.72971 -9.4472427e-09 -7.3526068e-09 -1.5284618e-08 -5.7045031e-09 -200.72971 0 1238011 -200.72971 -200.72971 -3.9731522e-10 -6.0017859e-10 -4.7211336e-10 -1.196537e-10 -200.72971 0 Loop time of 9.61407 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 = -200.72960438 -200.729705956 -200.729705956 Force two-norm initial, final = 0.336754 5.17842e-12 Force max component initial, final = 0.242482 2.43075e-12 Final line search alpha, max atom move = 1 2.43075e-12 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0436 | 9.0436 | 9.0436 | 0.0 | 94.07 Neigh | 0.023709 | 0.023709 | 0.023709 | 0.0 | 0.25 Comm | 0.16389 | 0.16389 | 0.16389 | 0.0 | 1.70 Output | 0.00061345 | 0.00061345 | 0.00061345 | 0.0 | 0.01 Modify | 0.0019264 | 0.0019264 | 0.0019264 | 0.0 | 0.02 Other | | 0.3803 | | | 3.96 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: 74830 ave 74830 max 74830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74830 Ave neighs/atom = 645.086 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 : 1238011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238011 -200.72125 -200.72125 2.6820359 -66.03963 59.629891 14.455847 -200.72125 0 1238100 -200.72139 -200.72139 -0.05841931 -0.097445105 -0.53600462 0.45819179 -200.72139 0 1238200 -200.72139 -200.72139 -0.20512908 -0.59726061 -0.041514581 0.023387952 -200.72139 0 1238300 -200.72139 -200.72139 0.10066291 -0.0071551842 0.16740817 0.14173576 -200.72139 0 1238400 -200.72139 -200.72139 0.0023462331 0.012746727 -0.00046755456 -0.0052404735 -200.72139 0 1238500 -200.72139 -200.72139 -0.035413659 -0.022233921 -0.058572979 -0.025434077 -200.72139 0 1238600 -200.72139 -200.72139 -0.01567726 -0.013636365 -0.019245799 -0.014149615 -200.72139 0 1238700 -200.72139 -200.72139 -0.0094591902 -0.0088867631 -0.0075978544 -0.011892953 -200.72139 0 1238800 -200.72139 -200.72139 -0.00065152341 -0.00084300074 0.00063240948 -0.001743979 -200.72139 0 1238900 -200.72139 -200.72139 -5.3713437e-06 -6.0790749e-06 -8.935217e-06 -1.0997393e-06 -200.72139 0 1239000 -200.72139 -200.72139 9.21106e-08 3.288899e-07 -2.1218716e-07 1.5962906e-07 -200.72139 0 1239047 -200.72139 -200.72139 7.1390363e-07 4.5242757e-07 7.2577792e-07 9.6350539e-07 -200.72139 0 Loop time of 10.7988 on 1 procs for 1036 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.721246972 -200.721387381 -200.721387381 Force two-norm initial, final = 0.365176 5.25078e-09 Force max component initial, final = 0.267367 3.90068e-09 Final line search alpha, max atom move = 1 3.90068e-09 Iterations, force evaluations = 1036 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.052 | 10.052 | 10.052 | 0.0 | 93.09 Neigh | 0.055456 | 0.055456 | 0.055456 | 0.0 | 0.51 Comm | 0.15165 | 0.15165 | 0.15165 | 0.0 | 1.40 Output | 0.00060892 | 0.00060892 | 0.00060892 | 0.0 | 0.01 Modify | 0.002156 | 0.002156 | 0.002156 | 0.0 | 0.02 Other | | 0.5365 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74422 ave 74422 max 74422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74422 Ave neighs/atom = 641.569 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 : 1239047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239047 -200.70425 -200.70425 4.9202512 -69.802547 55.709024 28.854276 -200.70425 0 1239100 -200.70448 -200.70448 -1.6933268 -3.0075559 -2.3035117 0.23108731 -200.70448 0 1239200 -200.70449 -200.70449 -0.1959231 -1.2137341 0.027378384 0.5985864 -200.70449 0 1239300 -200.70449 -200.70449 -0.13405107 -0.21947153 -0.078962404 -0.10371928 -200.70449 0 1239400 -200.70449 -200.70449 -0.037175286 -0.1880878 -0.026857805 0.10341974 -200.70449 0 1239500 -200.70449 -200.70449 -0.0051389753 0.0070745654 0.0026975255 -0.025189017 -200.70449 0 1239600 -200.70449 -200.70449 -0.0090009949 -0.0075404838 -0.019438064 -2.4437225e-05 -200.70449 0 1239700 -200.70449 -200.70449 0.0038626732 0.0028637925 0.003052436 0.005671791 -200.70449 0 1239800 -200.70449 -200.70449 0.003398545 0.0034074695 0.0034958413 0.0032923242 -200.70449 0 1239900 -200.70449 -200.70449 -1.4963846e-08 2.799367e-08 2.6307628e-08 -9.9192837e-08 -200.70449 0 1239908 -200.70449 -200.70449 -9.5543194e-08 -5.6031501e-08 -1.4021941e-07 -9.0378676e-08 -200.70449 0 Loop time of 9.18855 on 1 procs for 861 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.70425109 -200.704491807 -200.704491807 Force two-norm initial, final = 0.380758 8.5112e-10 Force max component initial, final = 0.282607 5.67527e-10 Final line search alpha, max atom move = 1 5.67527e-10 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4322 | 8.4322 | 8.4322 | 0.0 | 91.77 Neigh | 0.18995 | 0.18995 | 0.18995 | 0.0 | 2.07 Comm | 0.18076 | 0.18076 | 0.18076 | 0.0 | 1.97 Output | 0.00054049 | 0.00054049 | 0.00054049 | 0.0 | 0.01 Modify | 0.018122 | 0.018122 | 0.018122 | 0.0 | 0.20 Other | | 0.367 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74218 ave 74218 max 74218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74218 Ave neighs/atom = 639.81 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 : 1239908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239908 -200.68247 -200.68247 7.1817086 -67.152715 50.625343 38.072498 -200.68247 0 1240000 -200.68279 -200.68279 0.75037663 0.7730651 1.6079026 -0.12983784 -200.68279 0 1240100 -200.68279 -200.68279 -0.27595618 -0.48340406 -0.59912737 0.25466288 -200.68279 0 1240200 -200.68279 -200.68279 -0.21165209 -0.38043583 0.1056797 -0.36020014 -200.68279 0 1240300 -200.68279 -200.68279 0.052169593 0.070842017 0.0082027562 0.077464007 -200.68279 0 1240400 -200.68279 -200.68279 0.0011545004 -0.0073512889 0.0029245322 0.007890258 -200.68279 0 1240500 -200.68279 -200.68279 -0.011598585 -0.0067108587 -0.0042481113 -0.023836785 -200.68279 0 1240600 -200.68279 -200.68279 0.00047681684 -0.0012718828 0.00030054748 0.0024017859 -200.68279 0 1240648 -200.68279 -200.68279 -0.00013056075 -0.00018644676 -0.00018922869 -1.6006822e-05 -200.68279 0 Loop time of 7.90421 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 = -200.682474016 -200.682793945 -200.682793945 Force two-norm initial, final = 0.375058 2.72533e-06 Force max component initial, final = 0.271889 7.65956e-07 Final line search alpha, max atom move = 1 7.65956e-07 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2698 | 7.2698 | 7.2698 | 0.0 | 91.97 Neigh | 0.15881 | 0.15881 | 0.15881 | 0.0 | 2.01 Comm | 0.18408 | 0.18408 | 0.18408 | 0.0 | 2.33 Output | 0.00040007 | 0.00040007 | 0.00040007 | 0.0 | 0.01 Modify | 0.0015004 | 0.0015004 | 0.0015004 | 0.0 | 0.02 Other | | 0.2897 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74138 ave 74138 max 74138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74138 Ave neighs/atom = 639.121 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 : 1240648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240648 -200.65954 -200.65954 7.6620075 -61.026421 43.686128 40.326316 -200.65954 0 1240700 -200.65984 -200.65984 0.36750461 0.041725909 2.2300389 -1.1692509 -200.65984 0 1240800 -200.65986 -200.65986 0.0242473 0.24732415 0.092707215 -0.26728946 -200.65986 0 1240900 -200.65986 -200.65986 -0.069876506 0.043548453 -0.27091847 0.017740499 -200.65986 0 1241000 -200.65986 -200.65986 -0.002028486 -0.00086252744 -0.0054248099 0.0002018792 -200.65986 0 1241100 -200.65986 -200.65986 -0.0024890698 -0.011540765 -0.010335253 0.014408809 -200.65986 0 1241200 -200.65986 -200.65986 -0.011102254 -0.0083889158 -0.0056821756 -0.019235672 -200.65986 0 1241262 -200.65986 -200.65986 -0.00024299815 -0.0015456229 -0.0015913797 0.0024080081 -200.65986 0 Loop time of 6.64354 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 = -200.659536236 -200.659863738 -200.659863738 Force two-norm initial, final = 0.346534 1.768e-05 Force max component initial, final = 0.247097 9.74905e-06 Final line search alpha, max atom move = 1 9.74905e-06 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0768 | 6.0768 | 6.0768 | 0.0 | 91.47 Neigh | 0.19748 | 0.19748 | 0.19748 | 0.0 | 2.97 Comm | 0.12277 | 0.12277 | 0.12277 | 0.0 | 1.85 Output | 0.00038481 | 0.00038481 | 0.00038481 | 0.0 | 0.01 Modify | 0.0012236 | 0.0012236 | 0.0012236 | 0.0 | 0.02 Other | | 0.2449 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73938 ave 73938 max 73938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73938 Ave neighs/atom = 637.397 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 : 1241262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241262 -200.63851 -200.63851 6.6790999 -51.571347 35.134135 36.474512 -200.63851 0 1241300 -200.63876 -200.63876 3.0378814 3.351131 2.238346 3.5241673 -200.63876 0 1241400 -200.63877 -200.63877 0.4585836 0.85159679 0.79344106 -0.26928706 -200.63877 0 1241500 -200.63877 -200.63877 -0.07955793 0.027979789 0.10267077 -0.36932435 -200.63877 0 1241600 -200.63877 -200.63877 -0.017934635 -0.074954126 -0.084329245 0.10547947 -200.63877 0 1241700 -200.63877 -200.63877 -0.13552811 -0.14929245 -0.15765789 -0.099634 -200.63877 0 1241800 -200.63877 -200.63877 0.0041572054 0.0088190977 0.0064403926 -0.0027878742 -200.63877 0 1241900 -200.63877 -200.63877 -3.7168854e-05 6.70343e-05 0.0019754177 -0.0021539585 -200.63877 0 1242000 -200.63877 -200.63877 1.6585412e-05 1.3710399e-05 1.2191647e-05 2.3854191e-05 -200.63877 0 1242100 -200.63877 -200.63877 3.2227339e-07 4.6392265e-07 3.2843258e-07 1.7446494e-07 -200.63877 0 1242200 -200.63877 -200.63877 -3.7956188e-08 -2.5958784e-08 -1.1329759e-08 -7.6580023e-08 -200.63877 0 1242282 -200.63877 -200.63877 3.3288611e-10 -5.7721142e-08 -2.1654853e-08 8.0374653e-08 -200.63877 0 Loop time of 10.7844 on 1 procs for 1020 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.638511093 -200.638770788 -200.638770788 Force two-norm initial, final = 0.294228 4.64575e-10 Force max component initial, final = 0.208824 3.25427e-10 Final line search alpha, max atom move = 1 3.25427e-10 Iterations, force evaluations = 1020 2039 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.014 | 10.014 | 10.014 | 0.0 | 92.86 Neigh | 0.10215 | 0.10215 | 0.10215 | 0.0 | 0.95 Comm | 0.18557 | 0.18557 | 0.18557 | 0.0 | 1.72 Output | 0.00056601 | 0.00056601 | 0.00056601 | 0.0 | 0.01 Modify | 0.0102 | 0.0102 | 0.0102 | 0.0 | 0.09 Other | | 0.4716 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74150 ave 74150 max 74150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74150 Ave neighs/atom = 639.224 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 : 1242282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242282 -200.62178 -200.62178 5.7536796 -38.262636 25.696286 29.827388 -200.62178 0 1242300 -200.62192 -200.62192 -0.3954821 0.32507793 -0.16712639 -1.3443978 -200.62192 0 1242400 -200.62194 -200.62194 0.60548232 0.7032729 0.61687767 0.49629639 -200.62194 0 1242500 -200.62195 -200.62195 -0.23210648 -0.2547548 -0.020426832 -0.42113781 -200.62195 0 1242600 -200.62195 -200.62195 -0.11567908 -0.24797217 -0.29172607 0.192661 -200.62195 0 1242700 -200.62195 -200.62195 0.012790061 0.01100678 0.01137043 0.015992972 -200.62195 0 1242800 -200.62195 -200.62195 0.0049425162 0.008488311 0.0027723456 0.0035668919 -200.62195 0 1242900 -200.62195 -200.62195 0.0095019772 0.0094539375 0.0087894429 0.010262551 -200.62195 0 1243000 -200.62195 -200.62195 0.0010986279 -0.010362887 0.015311751 -0.0016529806 -200.62195 0 1243100 -200.62195 -200.62195 -0.0010759292 -0.0013371193 -0.0014687904 -0.00042187769 -200.62195 0 1243200 -200.62195 -200.62195 -9.1020359e-05 -0.00030966612 -0.00047436505 0.00051097009 -200.62195 0 1243243 -200.62195 -200.62195 2.7384343e-05 -0.00018441594 -9.2793834e-05 0.00035936281 -200.62195 0 Loop time of 10.1441 on 1 procs for 961 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.621783931 -200.621946429 -200.621946429 Force two-norm initial, final = 0.223621 2.46573e-06 Force max component initial, final = 0.154943 1.45513e-06 Final line search alpha, max atom move = 1 1.45513e-06 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4281 | 9.4281 | 9.4281 | 0.0 | 92.94 Neigh | 0.11128 | 0.11128 | 0.11128 | 0.0 | 1.10 Comm | 0.16287 | 0.16287 | 0.16287 | 0.0 | 1.61 Output | 0.00058317 | 0.00058317 | 0.00058317 | 0.0 | 0.01 Modify | 0.0019476 | 0.0019476 | 0.0019476 | 0.0 | 0.02 Other | | 0.4394 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74138 ave 74138 max 74138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74138 Ave neighs/atom = 639.121 Neighbor list builds = 32 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1243243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243243 -200.61104 -200.61104 3.7922369 -23.646656 15.630189 19.393178 -200.61104 0 1243300 -200.61111 -200.61111 1.222441 0.96183361 0.71513903 1.9903503 -200.61111 0 1243400 -200.61111 -200.61111 0.49237464 0.083480791 0.07437338 1.3192697 -200.61111 0 1243500 -200.61111 -200.61111 -0.018748906 -0.20392368 -0.10683407 0.25451104 -200.61111 0 1243600 -200.61111 -200.61111 0.024698345 -0.21677433 0.35563748 -0.064768106 -200.61111 0 1243700 -200.61111 -200.61111 -0.0059266256 0.022356514 -0.015042604 -0.025093787 -200.61111 0 1243800 -200.61111 -200.61111 -0.06245173 0.026966333 -0.050238255 -0.16408327 -200.61111 0 1243900 -200.61111 -200.61111 0.0055635278 -0.0015955344 0.0036626469 0.014623471 -200.61111 0 1244000 -200.61111 -200.61111 0.00012946479 -3.3041117e-05 0.00025066171 0.00017077378 -200.61111 0 1244021 -200.61111 -200.61111 -3.903051e-06 2.6682246e-05 -2.0386625e-06 -3.6352736e-05 -200.61111 0 Loop time of 8.24773 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 = linesearch alpha is zero Energy initial, next-to-last, final = -200.611041824 -200.611110279 -200.611110279 Force two-norm initial, final = 0.139967 6.48949e-07 Force max component initial, final = 0.0957611 1.61768e-07 Final line search alpha, max atom move = 0.5 8.08839e-08 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6799 | 7.6799 | 7.6799 | 0.0 | 93.11 Neigh | 0.12309 | 0.12309 | 0.12309 | 0.0 | 1.49 Comm | 0.13578 | 0.13578 | 0.13578 | 0.0 | 1.65 Output | 0.00046182 | 0.00046182 | 0.00046182 | 0.0 | 0.01 Modify | 0.0015795 | 0.0015795 | 0.0015795 | 0.0 | 0.02 Other | | 0.3069 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73890 ave 73890 max 73890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73890 Ave neighs/atom = 636.983 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 : 1244021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244021 -200.60727 -200.60727 1.4295209 -8.1691714 5.4575492 7.000185 -200.60727 0 1244100 -200.60728 -200.60728 -0.1286549 -0.20863055 -0.47591437 0.29858023 -200.60728 0 1244200 -200.60728 -200.60728 -0.02760369 0.044146606 -0.037705397 -0.089252278 -200.60728 0 1244300 -200.60728 -200.60728 0.093204642 0.19098865 0.053477692 0.035147579 -200.60728 0 1244400 -200.60728 -200.60728 -0.0028799118 -0.014292024 0.012009677 -0.006357388 -200.60728 0 1244500 -200.60728 -200.60728 -0.016093881 -0.0042334407 -0.0064077071 -0.037640496 -200.60728 0 1244600 -200.60728 -200.60728 -0.0034131014 -0.0024716035 5.4562961e-05 -0.0078222638 -200.60728 0 1244700 -200.60728 -200.60728 -0.00034042642 -0.00025934527 0.00012999941 -0.00089193339 -200.60728 0 1244800 -200.60728 -200.60728 -2.4936157e-09 -3.373283e-09 -3.7953323e-09 -3.1223192e-10 -200.60728 0 1244818 -200.60728 -200.60728 -1.9750399e-10 -2.679116e-08 5.1270418e-08 -2.5071771e-08 -200.60728 0 Loop time of 8.37424 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 = -200.607272986 -200.607283444 -200.607283444 Force two-norm initial, final = 0.049246 2.69314e-10 Force max component initial, final = 0.0330834 2.07631e-10 Final line search alpha, max atom move = 1 2.07631e-10 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8799 | 7.8799 | 7.8799 | 0.0 | 94.10 Neigh | 0.019774 | 0.019774 | 0.019774 | 0.0 | 0.24 Comm | 0.11012 | 0.11012 | 0.11012 | 0.0 | 1.32 Output | 0.0087147 | 0.0087147 | 0.0087147 | 0.0 | 0.10 Modify | 0.0016708 | 0.0016708 | 0.0016708 | 0.0 | 0.02 Other | | 0.3541 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73894 ave 73894 max 73894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73894 Ave neighs/atom = 637.017 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1244818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244818 -200.61081 -200.61081 -1.04874 7.4970996 -5.0586516 -5.584668 -200.61081 0 1244900 -200.61082 -200.61082 -0.10604864 -0.13903062 -0.022584104 -0.1565312 -200.61082 0 1245000 -200.61082 -200.61082 0.0018384075 0.13176584 0.032114597 -0.15836521 -200.61082 0 1245100 -200.61082 -200.61082 0.024303402 0.056254853 0.024209267 -0.0075539139 -200.61082 0 1245200 -200.61082 -200.61082 0.016513414 0.056602848 0.031925608 -0.038988216 -200.61082 0 1245300 -200.61082 -200.61082 -0.00010761462 0.017740668 -0.023939392 0.0058758799 -200.61082 0 1245400 -200.61082 -200.61082 0.0011173649 -0.026317161 0.021874436 0.0077948197 -200.61082 0 1245500 -200.61082 -200.61082 -0.0047891839 -0.0083983719 0.00049029177 -0.0064594716 -200.61082 0 1245600 -200.61082 -200.61082 -0.0026637367 -0.0054147173 -0.00033642884 -0.0022400638 -200.61082 0 1245700 -200.61082 -200.61082 -0.00032223549 0.00023164681 -0.00081617758 -0.0003821757 -200.61082 0 1245800 -200.61082 -200.61082 9.8903648e-06 3.7948827e-05 6.9448893e-05 -7.7726626e-05 -200.61082 0 1245900 -200.61082 -200.61082 -1.7818151e-06 -3.8834994e-06 4.650485e-07 -1.9269942e-06 -200.61082 0 1245950 -200.61082 -200.61082 1.7307897e-08 1.0628032e-07 -6.2553422e-08 8.1967873e-09 -200.61082 0 Loop time of 11.8656 on 1 procs for 1132 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.610814387 -200.610822831 -200.610822831 Force two-norm initial, final = 0.0434242 1.08039e-09 Force max component initial, final = 0.030362 4.30396e-10 Final line search alpha, max atom move = 0.5 2.15198e-10 Iterations, force evaluations = 1132 2264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.201 | 11.201 | 11.201 | 0.0 | 94.40 Neigh | 0.043873 | 0.043873 | 0.043873 | 0.0 | 0.37 Comm | 0.16151 | 0.16151 | 0.16151 | 0.0 | 1.36 Output | 0.00063682 | 0.00063682 | 0.00063682 | 0.0 | 0.01 Modify | 0.0023017 | 0.0023017 | 0.0023017 | 0.0 | 0.02 Other | | 0.4558 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73914 ave 73914 max 73914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73914 Ave neighs/atom = 637.19 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1245950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245950 -200.62133 -200.62133 -3.5590588 22.792071 -15.21067 -18.258577 -200.62133 0 1246000 -200.62138 -200.62138 0.78778923 0.5412935 1.4876633 0.33441092 -200.62138 0 1246100 -200.62139 -200.62139 0.52349057 0.20733852 0.71598753 0.64714565 -200.62139 0 1246200 -200.62139 -200.62139 0.18325624 -0.25857203 0.52231504 0.2860257 -200.62139 0 1246300 -200.62139 -200.62139 0.046555786 0.22013418 -0.098706715 0.018239889 -200.62139 0 1246400 -200.62139 -200.62139 0.029634655 0.080219468 -0.037129792 0.04581429 -200.62139 0 1246500 -200.62139 -200.62139 0.030434311 -0.019919827 0.082054042 0.029168717 -200.62139 0 1246600 -200.62139 -200.62139 0.0013803604 0.0023622869 0.0013802727 0.00039852148 -200.62139 0 1246700 -200.62139 -200.62139 -0.0022738159 -0.0026916252 -0.0014935076 -0.0026363148 -200.62139 0 1246772 -200.62139 -200.62139 -0.0008430999 -0.00090473336 -0.00076716457 -0.00085740176 -200.62139 0 Loop time of 8.66413 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 = -200.621325828 -200.621388619 -200.621388619 Force two-norm initial, final = 0.134194 5.9362e-06 Force max component initial, final = 0.0923032 3.66341e-06 Final line search alpha, max atom move = 1 3.66341e-06 Iterations, force evaluations = 822 1643 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0934 | 8.0934 | 8.0934 | 0.0 | 93.41 Neigh | 0.063326 | 0.063326 | 0.063326 | 0.0 | 0.73 Comm | 0.13771 | 0.13771 | 0.13771 | 0.0 | 1.59 Output | 0.00046325 | 0.00046325 | 0.00046325 | 0.0 | 0.01 Modify | 0.0016935 | 0.0016935 | 0.0016935 | 0.0 | 0.02 Other | | 0.3675 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9382 ave 9382 max 9382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74138 ave 74138 max 74138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74138 Ave neighs/atom = 639.121 Neighbor list builds = 20 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1246772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246772 -200.63783 -200.63783 -5.2693471 37.375611 -24.919312 -28.26434 -200.63783 0 1246800 -200.63797 -200.63797 -0.88795894 -3.8059908 3.7653154 -2.6232014 -200.63797 0 1246900 -200.63798 -200.63798 -0.091920414 0.20818131 -0.49876629 0.014823734 -200.63798 0 1247000 -200.63798 -200.63798 -0.02544731 -0.085382951 0.28059997 -0.27155895 -200.63798 0 1247100 -200.63798 -200.63798 -0.058607175 0.18304928 -0.060939759 -0.29793105 -200.63798 0 1247200 -200.63798 -200.63798 0.04457929 0.064038067 0.049006969 0.020692834 -200.63798 0 1247300 -200.63798 -200.63798 0.0039644926 -0.00093241981 -0.0026671515 0.015493049 -200.63798 0 1247400 -200.63798 -200.63798 0.0055350008 0.0081965282 0.011818361 -0.0034098866 -200.63798 0 1247500 -200.63798 -200.63798 0.00092186951 0.00067224904 0.0038486445 -0.001755285 -200.63798 0 1247600 -200.63798 -200.63798 -8.4384929e-06 -8.6083562e-06 -7.6029644e-06 -9.1041582e-06 -200.63798 0 1247700 -200.63798 -200.63798 -3.0394571e-07 -2.8077476e-07 -2.9171091e-07 -3.3935147e-07 -200.63798 0 1247800 -200.63798 -200.63798 -1.4882459e-10 6.2726581e-09 -2.2093239e-08 1.5374107e-08 -200.63798 0 1247809 -200.63798 -200.63798 -5.0404059e-09 -3.7638382e-09 -1.8719309e-09 -9.4854487e-09 -200.63798 0 Loop time of 10.9218 on 1 procs for 1037 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.637830788 -200.637984312 -200.637984312 Force two-norm initial, final = 0.216187 5.40171e-11 Force max component initial, final = 0.15136 3.84157e-11 Final line search alpha, max atom move = 1 3.84157e-11 Iterations, force evaluations = 1037 2074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.232 | 10.232 | 10.232 | 0.0 | 93.69 Neigh | 0.11457 | 0.11457 | 0.11457 | 0.0 | 1.05 Comm | 0.17008 | 0.17008 | 0.17008 | 0.0 | 1.56 Output | 0.00064063 | 0.00064063 | 0.00064063 | 0.0 | 0.01 Modify | 0.0021014 | 0.0021014 | 0.0021014 | 0.0 | 0.02 Other | | 0.4019 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9370 ave 9370 max 9370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74130 ave 74130 max 74130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74130 Ave neighs/atom = 639.052 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1247809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247809 -200.65867 -200.65867 -6.8735918 49.575422 -34.132822 -36.063375 -200.65867 0 1247900 -200.65891 -200.65891 -1.6114884 -1.7274754 -3.0566951 -0.050294651 -200.65891 0 1248000 -200.65891 -200.65891 0.095188793 -0.11566299 0.19454299 0.20668637 -200.65891 0 1248100 -200.65892 -200.65892 0.092253778 0.26101728 -0.069647575 0.085391633 -200.65892 0 1248200 -200.65892 -200.65892 0.021270644 0.10207256 -0.0047266087 -0.033534015 -200.65892 0 1248300 -200.65892 -200.65892 -0.006306259 0.0031185983 0.0027400079 -0.024777383 -200.65892 0 1248400 -200.65892 -200.65892 0.02985002 0.035333776 0.038812775 0.01540351 -200.65892 0 1248500 -200.65892 -200.65892 -0.019174363 -0.020851075 -0.023294624 -0.01337739 -200.65892 0 1248600 -200.65892 -200.65892 0.0015534125 0.0014898083 0.0012816502 0.0018887789 -200.65892 0 1248700 -200.65892 -200.65892 6.8374657e-05 -0.00015958696 0.00021687885 0.00014783208 -200.65892 0 1248800 -200.65892 -200.65892 5.0432155e-05 0.00011484212 0.00013374686 -9.729252e-05 -200.65892 0 1248900 -200.65892 -200.65892 -6.9649313e-06 -8.446837e-06 -5.519991e-06 -6.9279659e-06 -200.65892 0 1248997 -200.65892 -200.65892 1.1414086e-09 7.0386079e-11 -1.2152964e-10 3.4753693e-09 -200.65892 0 Loop time of 12.5642 on 1 procs for 1188 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.658666008 -200.658916687 -200.658916687 Force two-norm initial, final = 0.285639 2.60113e-11 Force max component initial, final = 0.200756 1.40747e-11 Final line search alpha, max atom move = 1 1.40747e-11 Iterations, force evaluations = 1188 2376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.78 | 11.78 | 11.78 | 0.0 | 93.76 Neigh | 0.13749 | 0.13749 | 0.13749 | 0.0 | 1.09 Comm | 0.19679 | 0.19679 | 0.19679 | 0.0 | 1.57 Output | 0.00066113 | 0.00066113 | 0.00066113 | 0.0 | 0.01 Modify | 0.010566 | 0.010566 | 0.010566 | 0.0 | 0.08 Other | | 0.4384 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73930 ave 73930 max 73930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73930 Ave neighs/atom = 637.328 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 : 1248997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248997 -200.68147 -200.68147 -7.6136527 59.110587 -42.562796 -39.388749 -200.68147 0 1249000 -200.68156 -200.68156 4.5754089 3.9141049 10.970587 -1.1584658 -200.68156 0 1249100 -200.68178 -200.68178 -0.36078256 -0.36046327 -1.023477 0.30159256 -200.68178 0 1249200 -200.68179 -200.68179 0.11981953 0.27421485 -0.015441262 0.10068501 -200.68179 0 1249300 -200.68179 -200.68179 0.13661283 0.18259478 0.11305613 0.11418758 -200.68179 0 1249400 -200.68179 -200.68179 0.018085356 0.013683204 0.012355779 0.028217086 -200.68179 0 1249500 -200.68179 -200.68179 -0.009804552 -0.012759727 -0.013591623 -0.0030623057 -200.68179 0 1249567 -200.68179 -200.68179 -0.0048134553 -0.0064191874 -0.0087860782 0.00076489967 -200.68179 0 Loop time of 6.15459 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 = -200.681472448 -200.681787165 -200.681787165 Force two-norm initial, final = 0.336822 4.76156e-05 Force max component initial, final = 0.239354 3.55843e-05 Final line search alpha, max atom move = 1 3.55843e-05 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6671 | 5.6671 | 5.6671 | 0.0 | 92.08 Neigh | 0.18035 | 0.18035 | 0.18035 | 0.0 | 2.93 Comm | 0.085084 | 0.085084 | 0.085084 | 0.0 | 1.38 Output | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.01 Modify | 0.001169 | 0.001169 | 0.001169 | 0.0 | 0.02 Other | | 0.2206 | | | 3.58 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: 74026 ave 74026 max 74026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74026 Ave neighs/atom = 638.155 Neighbor list builds = 64 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1249567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249567 -200.70325 -200.70325 -7.1365301 65.415453 -49.656788 -37.168256 -200.70325 0 1249600 -200.70354 -200.70354 -1.6083799 -0.47050623 0.56536349 -4.9199968 -200.70354 0 1249700 -200.70355 -200.70355 0.10761098 0.61681582 0.57140044 -0.86538332 -200.70355 0 1249800 -200.70355 -200.70355 0.18388606 -0.56145867 0.33707075 0.77604612 -200.70355 0 1249900 -200.70356 -200.70356 0.393377 0.22495085 0.029192637 0.92598753 -200.70356 0 1250000 -200.70356 -200.70356 -0.082382648 -0.27683867 0.13481377 -0.10512305 -200.70356 0 1250100 -200.70356 -200.70356 -0.0052700929 -0.011723965 -0.0044399261 0.00035361177 -200.70356 0 1250200 -200.70356 -200.70356 -0.0098384709 -0.0082958051 -0.017477467 -0.003742141 -200.70356 0 1250300 -200.70356 -200.70356 -0.00010686873 6.5193076e-05 -0.00030059921 -8.520005e-05 -200.70356 0 1250400 -200.70356 -200.70356 -3.2886336e-07 -3.5590671e-07 -3.2344807e-07 -3.0723529e-07 -200.70356 0 1250448 -200.70356 -200.70356 -1.6323262e-07 -1.9618073e-07 -1.1146499e-07 -1.8205214e-07 -200.70356 0 Loop time of 9.34802 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 = -200.703246349 -200.703559896 -200.703559896 Force two-norm initial, final = 0.366269 1.1748e-09 Force max component initial, final = 0.26487 7.93982e-10 Final line search alpha, max atom move = 1 7.93982e-10 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6192 | 8.6192 | 8.6192 | 0.0 | 92.20 Neigh | 0.16026 | 0.16026 | 0.16026 | 0.0 | 1.71 Comm | 0.17388 | 0.17388 | 0.17388 | 0.0 | 1.86 Output | 0.00052428 | 0.00052428 | 0.00052428 | 0.0 | 0.01 Modify | 0.0018346 | 0.0018346 | 0.0018346 | 0.0 | 0.02 Other | | 0.3923 | | | 4.20 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: 74118 ave 74118 max 74118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74118 Ave neighs/atom = 638.948 Neighbor list builds = 58 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1250448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250448 -200.72044 -200.72044 -5.6904424 67.575081 -55.264915 -29.381493 -200.72044 0 1250500 -200.72067 -200.72067 -1.2562962 -0.6704293 -3.6152649 0.51680543 -200.72067 0 1250600 -200.72068 -200.72068 0.14430112 0.10716817 0.32937759 -0.0036423977 -200.72068 0 1250700 -200.72068 -200.72068 0.021076692 -0.11671985 0.23677845 -0.056828524 -200.72068 0 1250800 -200.72068 -200.72068 0.0065580185 -0.066925716 0.067604761 0.018995011 -200.72068 0 1250900 -200.72068 -200.72068 -0.0032728318 -0.0083596604 0.016346341 -0.017805176 -200.72068 0 1251000 -200.72068 -200.72068 -0.038620141 -0.0083230715 -0.057255105 -0.050282246 -200.72068 0 1251100 -200.72068 -200.72068 0.000573401 -9.9022711e-05 0.00094164523 0.00087758049 -200.72068 0 1251154 -200.72068 -200.72068 3.6055895e-07 -2.5407588e-06 4.1018453e-06 -4.7940966e-07 -200.72068 0 Loop time of 7.44706 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.720439561 -200.720680285 -200.720680285 Force two-norm initial, final = 0.373704 8.78015e-07 Force max component initial, final = 0.273601 2.04912e-07 Final line search alpha, max atom move = 0.5 1.02456e-07 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8926 | 6.8926 | 6.8926 | 0.0 | 92.55 Neigh | 0.13929 | 0.13929 | 0.13929 | 0.0 | 1.87 Comm | 0.12703 | 0.12703 | 0.12703 | 0.0 | 1.71 Output | 0.00040579 | 0.00040579 | 0.00040579 | 0.0 | 0.01 Modify | 0.0014837 | 0.0014837 | 0.0014837 | 0.0 | 0.02 Other | | 0.2862 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74302 ave 74302 max 74302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74302 Ave neighs/atom = 640.534 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 : 1251154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251154 -200.72923 -200.72923 -3.0556633 65.064688 -59.094652 -15.137026 -200.72923 0 1251200 -200.72936 -200.72936 0.12680289 0.019479952 0.081112369 0.27981634 -200.72936 0 1251300 -200.72937 -200.72937 0.0035342465 0.065891533 -0.05145497 -0.0038338234 -200.72937 0 1251400 -200.72937 -200.72937 0.24982883 0.3260331 0.086408607 0.33704478 -200.72937 0 1251500 -200.72937 -200.72937 0.019993016 0.020067235 -0.014986505 0.054898317 -200.72937 0 1251600 -200.72937 -200.72937 -0.0064810126 0.0041476321 -0.028058342 0.0044676718 -200.72937 0 1251645 -200.72937 -200.72937 0.0067244019 0.0058264887 0.011655543 0.0026911736 -200.72937 0 Loop time of 5.18032 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 = -200.729225121 -200.729366192 -200.729366192 Force two-norm initial, final = 0.361323 5.66998e-05 Force max component initial, final = 0.263424 4.72059e-05 Final line search alpha, max atom move = 1 4.72059e-05 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8036 | 4.8036 | 4.8036 | 0.0 | 92.73 Neigh | 0.086845 | 0.086845 | 0.086845 | 0.0 | 1.68 Comm | 0.086924 | 0.086924 | 0.086924 | 0.0 | 1.68 Output | 0.00029683 | 0.00029683 | 0.00029683 | 0.0 | 0.01 Modify | 0.0010061 | 0.0010061 | 0.0010061 | 0.0 | 0.02 Other | | 0.2016 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74686 ave 74686 max 74686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74686 Ave neighs/atom = 643.845 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 : 1251645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251645 -200.72602 -200.72602 1.3709238 58.381884 -60.34102 6.071907 -200.72602 0 1251700 -200.72612 -200.72612 0.14034248 0.10498998 0.046038695 0.26999875 -200.72612 0 1251800 -200.72612 -200.72612 0.059896788 0.052464276 0.052364986 0.074861102 -200.72612 0 1251900 -200.72612 -200.72612 0.13283891 0.1700809 0.15610082 0.072335008 -200.72612 0 1252000 -200.72612 -200.72612 -0.35773981 -0.46151603 -0.26990429 -0.34179912 -200.72612 0 1252100 -200.72612 -200.72612 0.0072927271 0.0064993623 -0.016427987 0.031806806 -200.72612 0 1252200 -200.72612 -200.72612 -0.00017035556 -0.0060837642 0.0017044835 0.003868214 -200.72612 0 1252300 -200.72612 -200.72612 -0.00069314574 -1.9498824e-05 -0.0012023228 -0.00085761561 -200.72612 0 1252351 -200.72612 -200.72612 4.8732025e-09 -2.7535514e-08 8.7720908e-08 -4.5565787e-08 -200.72612 0 Loop time of 7.36962 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.726021546 -200.726124385 -200.726124385 Force two-norm initial, final = 0.340887 3.91375e-08 Force max component initial, final = 0.244295 7.64281e-09 Final line search alpha, max atom move = 0.5 3.8214e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8886 | 6.8886 | 6.8886 | 0.0 | 93.47 Neigh | 0.035723 | 0.035723 | 0.035723 | 0.0 | 0.48 Comm | 0.12423 | 0.12423 | 0.12423 | 0.0 | 1.69 Output | 0.00038099 | 0.00038099 | 0.00038099 | 0.0 | 0.01 Modify | 0.0014586 | 0.0014586 | 0.0014586 | 0.0 | 0.02 Other | | 0.3192 | | | 4.33 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: 74710 ave 74710 max 74710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74710 Ave neighs/atom = 644.052 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 : 1252351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252351 -200.70805 -200.70805 6.0448201 46.238623 -59.579314 31.47515 -200.70805 0 1252400 -200.70828 -200.70828 -0.16616274 -0.23386233 -0.43801238 0.1733865 -200.70828 0 1252500 -200.70829 -200.70829 0.14450001 0.38525539 0.22900993 -0.18076528 -200.70829 0 1252600 -200.70829 -200.70829 -0.0053360835 -0.029401485 0.029069952 -0.015676717 -200.70829 0 1252700 -200.70829 -200.70829 -0.0089898354 -0.011759048 -0.013689788 -0.0015206701 -200.70829 0 1252797 -200.70829 -200.70829 -2.2076136e-06 1.7362304e-05 2.5841742e-05 -4.9826887e-05 -200.70829 0 Loop time of 4.77227 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 = -200.708050037 -200.708291438 -200.708291438 Force two-norm initial, final = 0.331913 3.03909e-07 Force max component initial, final = 0.241213 2.01714e-07 Final line search alpha, max atom move = 1 2.01714e-07 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4154 | 4.4154 | 4.4154 | 0.0 | 92.52 Neigh | 0.11356 | 0.11356 | 0.11356 | 0.0 | 2.38 Comm | 0.076851 | 0.076851 | 0.076851 | 0.0 | 1.61 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.00 Modify | 0.00089598 | 0.00089598 | 0.00089598 | 0.0 | 0.02 Other | | 0.1653 | | | 3.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74838 ave 74838 max 74838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74838 Ave neighs/atom = 645.155 Neighbor list builds = 40 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1252797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252797 -200.67398 -200.67398 11.194641 30.486909 -56.724594 59.821608 -200.67398 0 1252800 -200.67408 -200.67408 -6.0742605 -23.167302 -0.74417419 5.6886941 -200.67408 0 1252900 -200.6746 -200.6746 -0.25469593 0.37840257 -0.31937562 -0.82311474 -200.6746 0 1253000 -200.67462 -200.67462 0.0074689474 -0.057693649 0.00029815161 0.07980234 -200.67462 0 1253100 -200.67462 -200.67462 0.046875744 0.052162899 0.053360103 0.035104231 -200.67462 0 1253200 -200.67462 -200.67462 -0.078655971 -0.36774372 -0.16275838 0.29453419 -200.67462 0 1253300 -200.67462 -200.67462 0.001481787 0.0061941649 -0.019263657 0.017514853 -200.67462 0 1253400 -200.67462 -200.67462 -0.00035133358 -0.00045984744 -0.00039794668 -0.00019620662 -200.67462 0 1253433 -200.67462 -200.67462 -0.00013962007 -0.0035311578 0.00015612014 0.0029561775 -200.67462 0 Loop time of 6.84345 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 = -200.673980962 -200.674616459 -200.674616459 Force two-norm initial, final = 0.359276 1.92674e-05 Force max component initial, final = 0.242206 1.42959e-05 Final line search alpha, max atom move = 1 1.42959e-05 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1964 | 6.1964 | 6.1964 | 0.0 | 90.54 Neigh | 0.21846 | 0.21846 | 0.21846 | 0.0 | 3.19 Comm | 0.14241 | 0.14241 | 0.14241 | 0.0 | 2.08 Output | 0.000386 | 0.000386 | 0.000386 | 0.0 | 0.01 Modify | 0.0012872 | 0.0012872 | 0.0012872 | 0.0 | 0.02 Other | | 0.2845 | | | 4.16 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: 74922 ave 74922 max 74922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74922 Ave neighs/atom = 645.879 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 : 1253433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253433 -200.62429 -200.62429 16.455926 12.706027 -51.975954 88.637704 -200.62429 0 1253500 -200.62552 -200.62552 -0.56886625 -1.0633189 -1.1240111 0.4807313 -200.62552 0 1253600 -200.62556 -200.62556 -0.00088095448 0.059830665 0.1221463 -0.18461983 -200.62556 0 1253700 -200.62556 -200.62556 0.38486592 0.30476275 0.37571596 0.47411904 -200.62556 0 1253800 -200.62557 -200.62557 -0.11208693 -0.12286055 -0.15322889 -0.060171352 -200.62557 0 1253900 -200.62557 -200.62557 -0.0024566308 -0.0021840145 -0.0024170458 -0.0027688321 -200.62557 0 1254000 -200.62557 -200.62557 -2.960699e-05 -0.00010560841 2.4543784e-05 -7.7563407e-06 -200.62557 0 1254100 -200.62557 -200.62557 2.4831376e-06 5.0605238e-06 -1.2031823e-06 3.5920713e-06 -200.62557 0 1254200 -200.62557 -200.62557 1.4296488e-07 1.4866917e-06 5.7540979e-07 -1.6332068e-06 -200.62557 0 1254217 -200.62557 -200.62557 -6.5515388e-09 -1.2802224e-08 6.1270176e-10 -7.465094e-09 -200.62557 0 Loop time of 8.31963 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 = -200.62429412 -200.625566237 -200.625566237 Force two-norm initial, final = 0.425415 4.08623e-10 Force max component initial, final = 0.358911 9.00461e-11 Final line search alpha, max atom move = 1 9.00461e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7054 | 7.7054 | 7.7054 | 0.0 | 92.62 Neigh | 0.15503 | 0.15503 | 0.15503 | 0.0 | 1.86 Comm | 0.13133 | 0.13133 | 0.13133 | 0.0 | 1.58 Output | 0.00047207 | 0.00047207 | 0.00047207 | 0.0 | 0.01 Modify | 0.001632 | 0.001632 | 0.001632 | 0.0 | 0.02 Other | | 0.3257 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74910 ave 74910 max 74910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74910 Ave neighs/atom = 645.776 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 : 1254217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254217 -200.56121 -200.56121 21.082754 -5.466788 -45.992095 114.70714 -200.56121 0 1254300 -200.56319 -200.56319 -2.4179048 -2.293964 -1.887112 -3.0726384 -200.56319 0 1254400 -200.56323 -200.56323 -1.3684926 -1.1437679 -1.3919159 -1.5697941 -200.56323 0 1254500 -200.56323 -200.56323 -0.097593723 -0.058204292 -0.11049847 -0.12407841 -200.56323 0 1254600 -200.56323 -200.56323 0.056902984 0.095814907 0.035044323 0.039849723 -200.56323 0 1254700 -200.56323 -200.56323 0.0016866799 0.0015790619 0.0009131727 0.0025678052 -200.56323 0 1254776 -200.56323 -200.56323 5.5640955e-05 4.0568278e-05 0.00015949664 -3.3142057e-05 -200.56323 0 Loop time of 6.13414 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 = -200.561206427 -200.56323217 -200.56323217 Force two-norm initial, final = 0.509475 1.29394e-06 Force max component initial, final = 0.464536 6.46164e-07 Final line search alpha, max atom move = 1 6.46164e-07 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5246 | 5.5246 | 5.5246 | 0.0 | 90.06 Neigh | 0.31435 | 0.31435 | 0.31435 | 0.0 | 5.12 Comm | 0.096539 | 0.096539 | 0.096539 | 0.0 | 1.57 Output | 0.00029945 | 0.00029945 | 0.00029945 | 0.0 | 0.00 Modify | 0.001184 | 0.001184 | 0.001184 | 0.0 | 0.02 Other | | 0.1972 | | | 3.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74882 ave 74882 max 74882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74882 Ave neighs/atom = 645.534 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 : 1254776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254776 -200.4882 -200.4882 24.774233 -22.178429 -39.339962 135.84109 -200.4882 0 1254800 -200.49059 -200.49059 1.2674099 1.4890818 1.7597864 0.55336146 -200.49059 0 1254900 -200.4909 -200.4909 -5.0465825 -1.4863773 0.61327921 -14.266649 -200.4909 0 1255000 -200.49091 -200.49091 -0.31492048 0.043687375 -0.3633799 -0.62506891 -200.49091 0 1255100 -200.49092 -200.49092 -0.064775411 -0.18059151 0.10521921 -0.11895394 -200.49092 0 1255200 -200.49092 -200.49092 0.17887426 0.023010158 0.32964409 0.18396855 -200.49092 0 1255300 -200.49092 -200.49092 -0.021894207 0.037274992 -0.044026616 -0.058930996 -200.49092 0 1255400 -200.49092 -200.49092 -0.0070171978 -0.0058280028 -0.021071336 0.0058477449 -200.49092 0 1255500 -200.49092 -200.49092 -0.00024892731 -0.0020470875 -0.0019889837 0.0032892893 -200.49092 0 1255600 -200.49092 -200.49092 0.0016304109 0.0011387049 0.0012187177 0.0025338102 -200.49092 0 1255700 -200.49092 -200.49092 0.00010270328 0.00024381464 0.00025100411 -0.00018670891 -200.49092 0 1255800 -200.49092 -200.49092 -0.00016336003 -9.4397277e-05 -8.3974082e-05 -0.00031170873 -200.49092 0 1255872 -200.49092 -200.49092 2.0263532e-05 0.00012114106 -0.0003396282 0.00027927774 -200.49092 0 Loop time of 11.8215 on 1 procs for 1096 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.488195151 -200.490916496 -200.490916496 Force two-norm initial, final = 0.589913 1.85779e-06 Force max component initial, final = 0.550225 1.37614e-06 Final line search alpha, max atom move = 1 1.37614e-06 Iterations, force evaluations = 1096 2191 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.721 | 10.721 | 10.721 | 0.0 | 90.69 Neigh | 0.41988 | 0.41988 | 0.41988 | 0.0 | 3.55 Comm | 0.25696 | 0.25696 | 0.25696 | 0.0 | 2.17 Output | 0.00068045 | 0.00068045 | 0.00068045 | 0.0 | 0.01 Modify | 0.0022447 | 0.0022447 | 0.0022447 | 0.0 | 0.02 Other | | 0.4211 | | | 3.56 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: 74850 ave 74850 max 74850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74850 Ave neighs/atom = 645.259 Neighbor list builds = 142 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1255872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255872 -200.40934 -200.40934 27.072947 -35.924819 -32.828456 149.97212 -200.40934 0 1255900 -200.41222 -200.41222 -7.0742723 -13.13923 -7.6224141 -0.46117263 -200.41222 0 1256000 -200.41252 -200.41252 -0.88918159 0.26484928 -1.4396617 -1.4927324 -200.41252 0 1256100 -200.41253 -200.41253 -0.89115766 -1.3035209 -0.81066867 -0.55928341 -200.41253 0 1256200 -200.41253 -200.41253 -0.22724007 -0.27856088 -0.50631784 0.10315852 -200.41253 0 1256300 -200.41254 -200.41254 -0.17105721 -0.20310179 -0.15918806 -0.15088179 -200.41254 0 1256400 -200.41254 -200.41254 -0.093723269 -0.069049164 0.10431435 -0.316435 -200.41254 0 1256500 -200.41254 -200.41254 -0.056446505 -0.075198074 -0.038337292 -0.055804147 -200.41254 0 1256600 -200.41254 -200.41254 0.016721289 -0.034707725 0.046998476 0.037873117 -200.41254 0 1256700 -200.41254 -200.41254 -0.00059876548 0.00034044272 -9.893937e-05 -0.0020377998 -200.41254 0 1256800 -200.41254 -200.41254 -1.6380894e-05 -8.8102242e-06 -7.4719864e-05 3.4387407e-05 -200.41254 0 1256900 -200.41254 -200.41254 3.7360973e-07 3.9338424e-07 3.0880258e-07 4.1864237e-07 -200.41254 0 1257000 -200.41254 -200.41254 -1.8819238e-08 -2.7657872e-08 -4.9601033e-08 2.0801191e-08 -200.41254 0 1257059 -200.41254 -200.41254 -2.9375971e-09 -1.1159802e-08 5.2357472e-09 -2.8887368e-09 -200.41254 0 Loop time of 12.6085 on 1 procs for 1187 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.409342662 -200.412537071 -200.412537071 Force two-norm initial, final = 0.649723 5.31518e-11 Force max component initial, final = 0.6076 4.52348e-11 Final line search alpha, max atom move = 1 4.52348e-11 Iterations, force evaluations = 1187 2373 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.687 | 11.687 | 11.687 | 0.0 | 92.69 Neigh | 0.27759 | 0.27759 | 0.27759 | 0.0 | 2.20 Comm | 0.203 | 0.203 | 0.203 | 0.0 | 1.61 Output | 0.00069642 | 0.00069642 | 0.00069642 | 0.0 | 0.01 Modify | 0.0024192 | 0.0024192 | 0.0024192 | 0.0 | 0.02 Other | | 0.438 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9353 ave 9353 max 9353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74846 ave 74846 max 74846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74846 Ave neighs/atom = 645.224 Neighbor list builds = 92 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1257059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257059 -200.32867 -200.32867 28.281583 -45.618273 -26.816171 157.27919 -200.32867 0 1257100 -200.33186 -200.33186 -2.2826448 -16.229527 2.8748419 6.5067505 -200.33186 0 1257200 -200.33204 -200.33204 -0.51444284 -0.96732031 -0.39396842 -0.1820398 -200.33204 0 1257300 -200.33205 -200.33205 -0.21768973 -0.55649597 -0.11016011 0.013586879 -200.33205 0 1257400 -200.33205 -200.33205 0.32454519 0.39325412 0.56177546 0.018605997 -200.33205 0 1257500 -200.33205 -200.33205 -0.043971482 -0.12399524 0.24703164 -0.25495085 -200.33205 0 1257600 -200.33205 -200.33205 -0.10254868 -0.11156661 -0.025647768 -0.17043166 -200.33205 0 1257700 -200.33205 -200.33205 0.0025697354 0.0085113728 0.00034028626 -0.0011424529 -200.33205 0 1257800 -200.33205 -200.33205 -6.0872068e-06 5.3892193e-05 -8.3104112e-05 1.0950299e-05 -200.33205 0 1257900 -200.33205 -200.33205 5.722572e-05 0.00013578449 0.00013356723 -9.7674561e-05 -200.33205 0 1257994 -200.33205 -200.33205 -0.000269109 -0.00030242746 -0.00032915848 -0.00017574106 -200.33205 0 Loop time of 10.0835 on 1 procs for 935 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.328671105 -200.33204921 -200.33204921 Force two-norm initial, final = 0.683587 2.03021e-06 Force max component initial, final = 0.637366 1.33428e-06 Final line search alpha, max atom move = 1 1.33428e-06 Iterations, force evaluations = 935 1869 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2339 | 9.2339 | 9.2339 | 0.0 | 91.57 Neigh | 0.31005 | 0.31005 | 0.31005 | 0.0 | 3.07 Comm | 0.18687 | 0.18687 | 0.18687 | 0.0 | 1.85 Output | 0.00051928 | 0.00051928 | 0.00051928 | 0.0 | 0.01 Modify | 0.0019281 | 0.0019281 | 0.0019281 | 0.0 | 0.02 Other | | 0.3502 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74970 ave 74970 max 74970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74970 Ave neighs/atom = 646.293 Neighbor list builds = 117 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 : 1257994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257994 -200.24984 -200.24984 27.834305 -51.317793 -21.561499 156.38221 -200.24984 0 1258000 -200.25197 -200.25197 1.3165311 -0.68488151 -0.47546112 5.1099358 -200.25197 0 1258100 -200.25304 -200.25304 -0.6610741 -0.36291571 0.4472898 -2.0675964 -200.25304 0 1258200 -200.25308 -200.25308 0.76345231 0.23096655 0.85381713 1.2055733 -200.25308 0 1258300 -200.25308 -200.25308 -0.11919464 0.010507545 -0.17793511 -0.19015634 -200.25308 0 1258400 -200.25309 -200.25309 0.031593964 0.010265162 0.058914877 0.025601854 -200.25309 0 1258500 -200.25309 -200.25309 0.031348037 0.024349189 0.024991727 0.044703194 -200.25309 0 1258600 -200.25309 -200.25309 0.00010488816 0.00020925573 -0.0029525609 0.0030579697 -200.25309 0 1258700 -200.25309 -200.25309 0.0031049543 0.0031660028 0.0027859955 0.0033628645 -200.25309 0 1258800 -200.25309 -200.25309 8.3267993e-05 0.0028503938 -0.0017864279 -0.00081416187 -200.25309 0 1258884 -200.25309 -200.25309 4.939498e-09 -2.2783022e-09 -1.6881726e-07 1.8591406e-07 -200.25309 0 Loop time of 9.50999 on 1 procs for 890 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 = -200.249839581 -200.253085316 -200.253085316 Force two-norm initial, final = 0.683671 4.93547e-09 Force max component initial, final = 0.633908 1.15732e-09 Final line search alpha, max atom move = 1 1.15732e-09 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6755 | 8.6755 | 8.6755 | 0.0 | 91.23 Neigh | 0.30822 | 0.30822 | 0.30822 | 0.0 | 3.24 Comm | 0.14649 | 0.14649 | 0.14649 | 0.0 | 1.54 Output | 0.00051475 | 0.00051475 | 0.00051475 | 0.0 | 0.01 Modify | 0.0018098 | 0.0018098 | 0.0018098 | 0.0 | 0.02 Other | | 0.3774 | | | 3.97 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: 74946 ave 74946 max 74946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74946 Ave neighs/atom = 646.086 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 : 1258884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258884 -200.25963 -200.25963 -2.0338297 0.40480818 6.0148876 -12.521185 -200.25963 0 1258900 -200.25965 -200.25965 -2.6295763 -3.1061729 -1.9579362 -2.8246199 -200.25965 0 1259000 -200.25966 -200.25966 0.23626114 -0.32482527 0.6289897 0.404619 -200.25966 0 1259100 -200.25966 -200.25966 -0.0020789869 0.0005954 -3.2557184e-05 -0.0067998034 -200.25966 0 1259200 -200.25966 -200.25966 0.00036591198 -0.0038944366 -0.0020889747 0.0070811472 -200.25966 0 1259300 -200.25966 -200.25966 0.00097286654 0.0010336061 0.0011931849 0.00069180866 -200.25966 0 1259400 -200.25966 -200.25966 -9.7140323e-06 -1.3061919e-05 -1.2780539e-05 -3.2996395e-06 -200.25966 0 1259500 -200.25966 -200.25966 2.183519e-06 1.918548e-06 1.7905078e-06 2.8415012e-06 -200.25966 0 1259600 -200.25966 -200.25966 -1.794664e-08 3.9006321e-07 4.9594564e-08 -4.934977e-07 -200.25966 0 1259685 -200.25966 -200.25966 -1.261686e-08 -1.2503175e-08 -8.1566053e-09 -1.7190798e-08 -200.25966 0 Loop time of 8.35992 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 = -200.259633708 -200.25965543 -200.25965543 Force two-norm initial, final = 0.0571738 1.03151e-10 Force max component initial, final = 0.05077 6.97054e-11 Final line search alpha, max atom move = 1 6.97054e-11 Iterations, force evaluations = 801 1601 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8355 | 7.8355 | 7.8355 | 0.0 | 93.73 Neigh | 0.066999 | 0.066999 | 0.066999 | 0.0 | 0.80 Comm | 0.119 | 0.119 | 0.119 | 0.0 | 1.42 Output | 0.0086589 | 0.0086589 | 0.0086589 | 0.0 | 0.10 Modify | 0.0016062 | 0.0016062 | 0.0016062 | 0.0 | 0.02 Other | | 0.3282 | | | 3.93 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: 74974 ave 74974 max 74974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74974 Ave neighs/atom = 646.328 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 : 1259685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259685 -200.18305 -200.18305 26.345108 -53.165911 -16.037139 148.23837 -200.18305 0 1259700 -200.18547 -200.18547 -1.1840371 3.9163911 -7.4467965 -0.021705719 -200.18547 0 1259800 -200.18584 -200.18584 -1.0702519 -6.0597969 -3.7836473 6.6326885 -200.18584 0 1259900 -200.18588 -200.18588 0.81233911 1.8669759 0.29147313 0.27856828 -200.18588 0 1260000 -200.18588 -200.18588 0.44918116 1.3517298 -0.40289931 0.398713 -200.18588 0 1260100 -200.18589 -200.18589 -0.072404499 -0.08978959 -0.18940521 0.061981303 -200.18589 0 1260200 -200.18589 -200.18589 -0.0031977317 -0.010917859 -0.12019747 0.12152214 -200.18589 0 1260300 -200.18589 -200.18589 0.0022456931 -0.0099008996 -0.088198766 0.10483674 -200.18589 0 1260400 -200.18589 -200.18589 -0.13249207 -0.078573245 -0.19203991 -0.12686305 -200.18589 0 1260500 -200.18589 -200.18589 0.0017653137 -0.015026668 0.0051181007 0.015204508 -200.18589 0 1260600 -200.18589 -200.18589 -0.00011163612 2.9583679e-05 -0.00015619409 -0.00020829795 -200.18589 0 1260700 -200.18589 -200.18589 2.5469491e-05 1.5338145e-05 4.148488e-05 1.9585448e-05 -200.18589 0 1260800 -200.18589 -200.18589 3.3931025e-07 2.3385737e-07 1.2530265e-06 -4.6895312e-07 -200.18589 0 1260900 -200.18589 -200.18589 2.2538484e-08 4.8466184e-08 -6.5748025e-09 2.5724071e-08 -200.18589 0 1260934 -200.18589 -200.18589 1.542763e-09 -2.8457549e-09 4.1230892e-09 3.3509547e-09 -200.18589 0 Loop time of 13.4759 on 1 procs for 1249 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.183054568 -200.18589022 -200.18589022 Force two-norm initial, final = 0.651787 2.76248e-11 Force max component initial, final = 0.601053 1.67213e-11 Final line search alpha, max atom move = 1 1.67213e-11 Iterations, force evaluations = 1249 2497 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.253 | 12.253 | 12.253 | 0.0 | 90.93 Neigh | 0.48919 | 0.48919 | 0.48919 | 0.0 | 3.63 Comm | 0.22576 | 0.22576 | 0.22576 | 0.0 | 1.68 Output | 0.00073504 | 0.00073504 | 0.00073504 | 0.0 | 0.01 Modify | 0.0025375 | 0.0025375 | 0.0025375 | 0.0 | 0.02 Other | | 0.5045 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74890 ave 74890 max 74890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74890 Ave neighs/atom = 645.603 Neighbor list builds = 156 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 : 1260934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260934 -200.11665 -200.11665 23.904223 -51.615641 -12.26723 135.59554 -200.11665 0 1261000 -200.1189 -200.1189 0.085258723 -6.4976651 1.0821593 5.671282 -200.1189 0 1261100 -200.11898 -200.11898 -0.029146165 0.015745805 -0.12595187 0.022767568 -200.11898 0 1261200 -200.11898 -200.11898 -0.37955425 -0.11389312 -0.2402587 -0.78451094 -200.11898 0 1261300 -200.11898 -200.11898 -0.08615921 -0.32838426 0.27701409 -0.20710746 -200.11898 0 1261400 -200.11898 -200.11898 0.0024483684 0.047365813 0.11590011 -0.15592082 -200.11898 0 1261500 -200.11898 -200.11898 0.03213053 -0.014516845 0.038711728 0.072196708 -200.11898 0 1261600 -200.11898 -200.11898 0.024748153 0.03287401 0.013034828 0.02833562 -200.11898 0 1261700 -200.11898 -200.11898 -0.0012497502 -0.00098294842 -0.00097413476 -0.0017921674 -200.11898 0 1261800 -200.11898 -200.11898 0.0024887074 0.0024059941 0.0023571473 0.0027029808 -200.11898 0 1261900 -200.11898 -200.11898 0.00017902269 0.00011083326 0.00027760484 0.00014862996 -200.11898 0 1261946 -200.11898 -200.11898 -5.4497783e-06 3.9359184e-05 -0.00021340108 0.00015769256 -200.11898 0 Loop time of 10.7815 on 1 procs for 1012 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.116652162 -200.118979758 -200.118979758 Force two-norm initial, final = 0.599461 1.42276e-06 Force max component initial, final = 0.549941 8.65668e-07 Final line search alpha, max atom move = 1 8.65668e-07 Iterations, force evaluations = 1012 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8068 | 9.8068 | 9.8068 | 0.0 | 90.96 Neigh | 0.3434 | 0.3434 | 0.3434 | 0.0 | 3.19 Comm | 0.17657 | 0.17657 | 0.17657 | 0.0 | 1.64 Output | 0.00057793 | 0.00057793 | 0.00057793 | 0.0 | 0.01 Modify | 0.010186 | 0.010186 | 0.010186 | 0.0 | 0.09 Other | | 0.444 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74798 ave 74798 max 74798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74798 Ave neighs/atom = 644.81 Neighbor list builds = 106 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1261946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261946 -200.05908 -200.05908 20.611731 -47.2472 -9.2326068 118.315 -200.05908 0 1262000 -200.06076 -200.06076 -0.31215686 -0.91691517 0.73602732 -0.75558273 -200.06076 0 1262100 -200.06082 -200.06082 1.4451072 0.18149946 1.1559814 2.9978407 -200.06082 0 1262200 -200.06082 -200.06082 -0.77668184 -0.72320781 -1.4383939 -0.16844381 -200.06082 0 1262300 -200.06083 -200.06083 0.64600977 0.57886898 0.74596469 0.61319562 -200.06083 0 1262400 -200.06083 -200.06083 -0.10624604 -0.21202509 -0.061575941 -0.045137099 -200.06083 0 1262500 -200.06083 -200.06083 0.017960947 0.082760455 -0.13084925 0.10197164 -200.06083 0 1262600 -200.06083 -200.06083 0.00081345022 0.0024305481 0.00021489307 -0.00020509053 -200.06083 0 1262700 -200.06083 -200.06083 0.00010257655 0.00023077242 1.0237227e-05 6.6720005e-05 -200.06083 0 1262783 -200.06083 -200.06083 1.8950787e-09 9.6898856e-08 -1.0026609e-07 9.0524722e-09 -200.06083 0 Loop time of 9.02881 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 = linesearch alpha is zero Energy initial, next-to-last, final = -200.059077503 -200.060831272 -200.060831272 Force two-norm initial, final = 0.525869 9.3242e-10 Force max component initial, final = 0.479978 4.06823e-10 Final line search alpha, max atom move = 0.5 2.03411e-10 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1969 | 8.1969 | 8.1969 | 0.0 | 90.79 Neigh | 0.33246 | 0.33246 | 0.33246 | 0.0 | 3.68 Comm | 0.15035 | 0.15035 | 0.15035 | 0.0 | 1.67 Output | 0.00048375 | 0.00048375 | 0.00048375 | 0.0 | 0.01 Modify | 0.0016854 | 0.0016854 | 0.0016854 | 0.0 | 0.02 Other | | 0.3469 | | | 3.84 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: 74738 ave 74738 max 74738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74738 Ave neighs/atom = 644.293 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 : 1262783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262783 -200.01167 -200.01167 17.033199 -40.180235 -6.6898428 97.969675 -200.01167 0 1262800 -200.01266 -200.01266 -2.3004324 10.876522 -12.615231 -5.1625876 -200.01266 0 1262900 -200.01286 -200.01286 -0.98224328 -0.50671413 -0.99914417 -1.4408716 -200.01286 0 1263000 -200.01286 -200.01286 0.16021419 0.38132819 0.15054236 -0.05122798 -200.01286 0 1263100 -200.01286 -200.01286 -0.12463374 -0.085604446 -0.0080861583 -0.28021062 -200.01286 0 1263200 -200.01286 -200.01286 0.06130567 0.1794284 0.086001527 -0.08151292 -200.01286 0 1263300 -200.01286 -200.01286 0.089835506 0.015231239 0.045505145 0.20877013 -200.01286 0 1263400 -200.01286 -200.01286 0.074118377 0.068725706 0.082665857 0.070963568 -200.01286 0 1263500 -200.01286 -200.01286 -0.0022950987 -0.0024142515 -0.0011437882 -0.0033272564 -200.01286 0 1263600 -200.01286 -200.01286 -0.00097585593 -0.0024608979 -0.00082468982 0.00035801994 -200.01286 0 1263680 -200.01286 -200.01286 -0.0002608567 -0.00017266651 -0.00055439154 -5.5512064e-05 -200.01286 0 Loop time of 9.58171 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 = -200.011673551 -200.012864856 -200.012864856 Force two-norm initial, final = 0.436803 2.37192e-06 Force max component initial, final = 0.397531 2.24985e-06 Final line search alpha, max atom move = 1 2.24985e-06 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8111 | 8.8111 | 8.8111 | 0.0 | 91.96 Neigh | 0.2333 | 0.2333 | 0.2333 | 0.0 | 2.43 Comm | 0.13718 | 0.13718 | 0.13718 | 0.0 | 1.43 Output | 0.00054502 | 0.00054502 | 0.00054502 | 0.0 | 0.01 Modify | 0.0018666 | 0.0018666 | 0.0018666 | 0.0 | 0.02 Other | | 0.3978 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74658 ave 74658 max 74658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74658 Ave neighs/atom = 643.603 Neighbor list builds = 79 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 : 1263680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263680 -199.9754 -199.9754 13.086106 -31.402777 -4.503352 75.164447 -199.9754 0 1263700 -199.97602 -199.97602 1.3912841 8.8969 -9.6305572 4.9075096 -199.97602 0 1263800 -199.97607 -199.97607 0.77806902 0.86463754 0.16680207 1.3027674 -199.97607 0 1263900 -199.9761 -199.9761 0.078280024 -0.40170711 0.13623723 0.50030995 -199.9761 0 1264000 -199.9761 -199.9761 -0.10052401 -0.057816317 -0.20182121 -0.041934515 -199.9761 0 1264100 -199.9761 -199.9761 -0.017754633 -0.12160988 -0.020866817 0.089212796 -199.9761 0 1264200 -199.9761 -199.9761 -0.035279032 -0.095385147 -0.085675196 0.075223246 -199.9761 0 1264300 -199.9761 -199.9761 0.0093564614 0.0034264937 0.025878994 -0.0012361034 -199.9761 0 1264400 -199.9761 -199.9761 -0.0038459811 -0.00645195 -0.0081380906 0.0030520975 -199.9761 0 1264500 -199.9761 -199.9761 -0.0026510245 -0.011601741 -0.0019860718 0.0056347397 -199.9761 0 1264600 -199.9761 -199.9761 0.001862655 0.0083229909 -0.0033647441 0.00062971835 -199.9761 0 1264602 -199.9761 -199.9761 -0.0039905678 -0.0093669001 -6.7906281e-05 -0.0025368971 -199.9761 0 Loop time of 9.76866 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 = -199.975397061 -199.976097754 -199.976097754 Force two-norm initial, final = 0.335899 4.28755e-05 Force max component initial, final = 0.305053 3.80258e-05 Final line search alpha, max atom move = 1 3.80258e-05 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0247 | 9.0247 | 9.0247 | 0.0 | 92.38 Neigh | 0.1965 | 0.1965 | 0.1965 | 0.0 | 2.01 Comm | 0.1416 | 0.1416 | 0.1416 | 0.0 | 1.45 Output | 0.00056982 | 0.00056982 | 0.00056982 | 0.0 | 0.01 Modify | 0.010013 | 0.010013 | 0.010013 | 0.0 | 0.10 Other | | 0.3953 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74630 ave 74630 max 74630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74630 Ave neighs/atom = 643.362 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 : 1264602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264602 -199.95088 -199.95088 9.092581 -21.390776 -2.6809129 51.349432 -199.95088 0 1264700 -199.9512 -199.9512 0.39332557 0.46766152 0.043381714 0.66893347 -199.9512 0 1264800 -199.95121 -199.95121 -0.11735081 -0.0058456284 -0.41622315 0.07001633 -199.95121 0 1264900 -199.95121 -199.95121 -0.19176167 -0.33964528 -0.41112872 0.17548898 -199.95121 0 1265000 -199.95121 -199.95121 0.041345116 0.033720944 -0.044322742 0.13463715 -199.95121 0 1265100 -199.95121 -199.95121 -0.015617863 -0.030347418 -0.054656706 0.038150536 -199.95121 0 1265200 -199.95121 -199.95121 0.040058484 0.053039017 0.063101898 0.0040345366 -199.95121 0 1265300 -199.95121 -199.95121 -0.053977862 -0.059479264 -0.070658345 -0.031795975 -199.95121 0 1265400 -199.95121 -199.95121 0.017309816 0.021850374 0.022886896 0.0071921779 -199.95121 0 1265500 -199.95121 -199.95121 -0.0012507095 -0.0036051344 -0.002344018 0.002197024 -199.95121 0 1265600 -199.95121 -199.95121 0.00041733732 0.00030074534 0.00050643656 0.00044483007 -199.95121 0 1265700 -199.95121 -199.95121 4.1608193e-09 4.8575119e-06 -2.5688734e-06 -2.2761561e-06 -199.95121 0 1265714 -199.95121 -199.95121 -7.6826738e-09 -9.8732532e-09 1.3384835e-10 -1.3308616e-08 -199.95121 0 Loop time of 11.6437 on 1 procs for 1112 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -199.950884985 -199.951209575 -199.951209575 Force two-norm initial, final = 0.229277 1.42498e-09 Force max component initial, final = 0.20843 3.0303e-10 Final line search alpha, max atom move = 0.5 1.51515e-10 Iterations, force evaluations = 1112 2224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.929 | 10.929 | 10.929 | 0.0 | 93.86 Neigh | 0.093991 | 0.093991 | 0.093991 | 0.0 | 0.81 Comm | 0.14908 | 0.14908 | 0.14908 | 0.0 | 1.28 Output | 0.0088205 | 0.0088205 | 0.0088205 | 0.0 | 0.08 Modify | 0.0023212 | 0.0023212 | 0.0023212 | 0.0 | 0.02 Other | | 0.4602 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74602 ave 74602 max 74602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74602 Ave neighs/atom = 643.121 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1265714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265714 -199.93854 -199.93854 4.3057733 -11.138417 -1.4240955 25.479832 -199.93854 0 1265800 -199.93862 -199.93862 0.12506364 -0.10827863 0.21070175 0.27276781 -199.93862 0 1265900 -199.93862 -199.93862 0.30813392 0.3893294 0.47877028 0.056302095 -199.93862 0 1266000 -199.93862 -199.93862 -0.038076931 -0.078264099 -0.094569314 0.058602619 -199.93862 0 1266100 -199.93862 -199.93862 0.0023440951 -0.0017491816 0.013413842 -0.0046323752 -199.93862 0 1266200 -199.93862 -199.93862 -0.020702206 0.002712938 0.0015963326 -0.06641589 -199.93862 0 1266300 -199.93862 -199.93862 -0.01488674 -0.0086987259 -0.005926206 -0.030035288 -199.93862 0 1266400 -199.93862 -199.93862 0.001126326 -0.00039064624 -0.00028921677 0.004058841 -199.93862 0 1266500 -199.93862 -199.93862 0.0028107843 0.0063532758 -0.00032523246 0.0024043094 -199.93862 0 1266600 -199.93862 -199.93862 0.00056353512 0.00048373961 0.00039679159 0.00081007415 -199.93862 0 1266700 -199.93862 -199.93862 8.2057131e-05 0.00049064676 -0.00034092189 9.644652e-05 -199.93862 0 1266714 -199.93862 -199.93862 -1.1252215e-07 3.3534558e-07 -1.1598023e-06 4.8689022e-07 -199.93862 0 Loop time of 10.369 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 = linesearch alpha is zero Energy initial, next-to-last, final = -199.93853516 -199.938621612 -199.938621612 Force two-norm initial, final = 0.114758 4.9179e-07 Force max component initial, final = 0.103435 1.13648e-07 Final line search alpha, max atom move = 0.5 5.68239e-08 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.788 | 9.788 | 9.788 | 0.0 | 94.40 Neigh | 0.027313 | 0.027313 | 0.027313 | 0.0 | 0.26 Comm | 0.16322 | 0.16322 | 0.16322 | 0.0 | 1.57 Output | 0.00057697 | 0.00057697 | 0.00057697 | 0.0 | 0.01 Modify | 0.002044 | 0.002044 | 0.002044 | 0.0 | 0.02 Other | | 0.3879 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74602 ave 74602 max 74602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74602 Ave neighs/atom = 643.121 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 : 1266714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266714 -199.93854 -199.93854 0.030804355 -0.16214292 0.078665473 0.17589051 -199.93854 0 1266800 -199.93854 -199.93854 0.19903064 0.35912435 -0.012263354 0.25023091 -199.93854 0 1266900 -199.93854 -199.93854 -0.0053784492 -0.19681319 0.18819144 -0.0075135952 -199.93854 0 1267000 -199.93854 -199.93854 -0.17578398 -0.20844519 -0.25046851 -0.06843824 -199.93854 0 1267100 -199.93854 -199.93854 0.028751263 0.032446134 0.044272649 0.0095350057 -199.93854 0 1267200 -199.93854 -199.93854 -0.017153678 -0.033517627 -0.046610111 0.028666704 -199.93854 0 1267300 -199.93854 -199.93854 -0.0084096001 -0.0051930873 -0.0039682971 -0.016067416 -199.93854 0 1267400 -199.93854 -199.93854 -0.0072959603 -0.015260064 -0.0018716092 -0.0047562072 -199.93854 0 1267500 -199.93854 -199.93854 -0.0010034508 0.0023095866 -0.0011511802 -0.0041687586 -199.93854 0 1267600 -199.93854 -199.93854 -0.0051111225 -0.0048840841 -0.0034649502 -0.0069843332 -199.93854 0 1267700 -199.93854 -199.93854 0.0025756379 -0.00028182392 0.001823621 0.0061851167 -199.93854 0 1267800 -199.93854 -199.93854 -9.7383904e-05 -0.0010946485 -0.00085572655 0.0016582233 -199.93854 0 1267900 -199.93854 -199.93854 -0.00012449789 7.1469298e-05 -0.00033331787 -0.0001116451 -199.93854 0 1268000 -199.93854 -199.93854 -2.1961459e-06 -6.3179491e-06 2.1973153e-06 -2.4678039e-06 -199.93854 0 1268100 -199.93854 -199.93854 -4.6144647e-06 -2.7459568e-06 -5.5573072e-06 -5.5401302e-06 -199.93854 0 1268200 -199.93854 -199.93854 9.2091669e-09 3.2046876e-08 -3.1506297e-08 2.7086922e-08 -199.93854 0 1268300 -199.93854 -199.93854 5.2827299e-10 4.5173764e-09 -1.1410182e-08 8.4776245e-09 -199.93854 0 1268322 -199.93854 -199.93854 -2.1159691e-09 -2.5576832e-09 2.5438646e-09 -6.3340888e-09 -199.93854 0 Loop time of 16.6679 on 1 procs for 1608 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -199.938535686 -199.938541991 -199.938541991 Force two-norm initial, final = 0.00543298 3.0029e-11 Force max component initial, final = 0.00192708 2.57143e-11 Final line search alpha, max atom move = 1 2.57143e-11 Iterations, force evaluations = 1608 3216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.649 | 15.649 | 15.649 | 0.0 | 93.89 Neigh | 0.0038378 | 0.0038378 | 0.0038378 | 0.0 | 0.02 Comm | 0.29148 | 0.29148 | 0.29148 | 0.0 | 1.75 Output | 0.0009563 | 0.0009563 | 0.0009563 | 0.0 | 0.01 Modify | 0.0032749 | 0.0032749 | 0.0032749 | 0.0 | 0.02 Other | | 0.7196 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74598 ave 74598 max 74598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74598 Ave neighs/atom = 643.086 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 : 1268322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268322 -199.95089 -199.95089 -4.2292723 10.803766 1.404177 -24.89576 -199.95089 0 1268400 -199.95097 -199.95097 0.0066398908 0.70700135 -0.45610019 -0.2309815 -199.95097 0 1268500 -199.95097 -199.95097 -0.074355099 -0.27790349 0.21946492 -0.16462672 -199.95097 0 1268600 -199.95097 -199.95097 0.029203825 0.2030334 -0.025156621 -0.090265302 -199.95097 0 1268700 -199.95097 -199.95097 -0.070651234 -0.15999014 0.0070621167 -0.059025681 -199.95097 0 1268800 -199.95097 -199.95097 -0.079704865 -0.096501401 -0.009183109 -0.13343008 -199.95097 0 1268900 -199.95097 -199.95097 -0.029001468 -0.016051385 -0.047988175 -0.022964842 -199.95097 0 1269000 -199.95097 -199.95097 0.0054798736 0.0041166091 0.0069483415 0.0053746702 -199.95097 0 1269100 -199.95097 -199.95097 0.00050444177 -0.0013703 -0.005008085 0.0078917103 -199.95097 0 1269200 -199.95097 -199.95097 -0.0058807954 -0.0067122188 -0.0086264706 -0.0023036969 -199.95097 0 1269300 -199.95097 -199.95097 -0.0043245313 -0.0057036198 -0.0045512438 -0.0027187304 -199.95097 0 1269400 -199.95097 -199.95097 -0.0061626022 -0.017368534 -0.0076183682 0.0064990955 -199.95097 0 1269500 -199.95097 -199.95097 0.0001758066 0.00017848688 -5.4165318e-05 0.00040309823 -199.95097 0 1269600 -199.95097 -199.95097 6.375419e-05 4.5480156e-05 8.4560654e-05 6.122176e-05 -199.95097 0 1269700 -199.95097 -199.95097 -9.5904984e-07 -8.0735887e-07 1.8382238e-05 -2.0452028e-05 -199.95097 0 1269800 -199.95097 -199.95097 -5.6621076e-09 -1.7141922e-07 -7.239951e-08 2.2683241e-07 -199.95097 0 1269894 -199.95097 -199.95097 -5.8494804e-10 4.3000119e-11 -1.6274769e-09 -1.7036729e-10 -199.95097 0 Loop time of 16.4985 on 1 procs for 1572 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -199.950889655 -199.950973312 -199.950973312 Force two-norm initial, final = 0.111997 1.53347e-11 Force max component initial, final = 0.101069 6.6068e-12 Final line search alpha, max atom move = 1 6.6068e-12 Iterations, force evaluations = 1572 3143 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.431 | 15.431 | 15.431 | 0.0 | 93.53 Neigh | 0.11817 | 0.11817 | 0.11817 | 0.0 | 0.72 Comm | 0.24572 | 0.24572 | 0.24572 | 0.0 | 1.49 Output | 0.00091696 | 0.00091696 | 0.00091696 | 0.0 | 0.01 Modify | 0.0031734 | 0.0031734 | 0.0031734 | 0.0 | 0.02 Other | | 0.6997 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74598 ave 74598 max 74598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74598 Ave neighs/atom = 643.086 Neighbor list builds = 48 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1269894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269894 -199.9754 -199.9754 -8.6221029 20.716837 2.8480772 -49.431223 -199.9754 0 1269900 -199.97561 -199.97561 -2.07789 -4.9593778 -0.76722819 -0.50706414 -199.97561 0 1270000 -199.97571 -199.97571 0.033207354 -0.16706388 -0.20544961 0.47213555 -199.97571 0 1270100 -199.97572 -199.97572 0.035850672 0.03226715 0.051302399 0.023982467 -199.97572 0 1270200 -199.97572 -199.97572 -0.019873303 -0.0081956426 0.022452767 -0.073877034 -199.97572 0 1270300 -199.97572 -199.97572 -0.06675941 -0.040658168 -0.088698834 -0.070921228 -199.97572 0 1270400 -199.97572 -199.97572 -0.077023526 -0.095312798 -0.058895192 -0.076862588 -199.97572 0 1270500 -199.97572 -199.97572 -0.017275449 -0.028985882 -0.018777508 -0.0040629556 -199.97572 0 1270600 -199.97572 -199.97572 -0.021706603 -0.017383287 -0.02102745 -0.026709073 -199.97572 0 1270700 -199.97572 -199.97572 0.011802292 0.0098075236 0.010988721 0.01461063 -199.97572 0 1270752 -199.97572 -199.97572 -0.0022939276 -0.0035647513 -0.0038490094 0.00053197807 -199.97572 0 Loop time of 9.08022 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 = -199.975403179 -199.975717271 -199.975717271 Force two-norm initial, final = 0.221018 2.30237e-05 Force max component initial, final = 0.200664 1.56238e-05 Final line search alpha, max atom move = 1 1.56238e-05 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4411 | 8.4411 | 8.4411 | 0.0 | 92.96 Neigh | 0.1461 | 0.1461 | 0.1461 | 0.0 | 1.61 Comm | 0.13717 | 0.13717 | 0.13717 | 0.0 | 1.51 Output | 0.00054765 | 0.00054765 | 0.00054765 | 0.0 | 0.01 Modify | 0.0017335 | 0.0017335 | 0.0017335 | 0.0 | 0.02 Other | | 0.3535 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74630 ave 74630 max 74630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74630 Ave neighs/atom = 643.362 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 : 1270752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270752 -200.01167 -200.01167 -12.611877 30.164014 4.6129912 -72.612635 -200.01167 0 1270800 -200.01232 -200.01232 -2.3475482 -3.9587941 -1.1250706 -1.9587798 -200.01232 0 1270900 -200.01235 -200.01235 -0.0098746659 0.11709331 -0.037133844 -0.10958346 -200.01235 0 1271000 -200.01235 -200.01235 -0.13912149 -0.25354487 -0.084912017 -0.07890758 -200.01235 0 1271100 -200.01235 -200.01235 0.011472056 0.027503547 0.023134536 -0.016221915 -200.01235 0 1271200 -200.01235 -200.01235 0.008044658 0.032716123 0.041153243 -0.049735392 -200.01235 0 1271300 -200.01235 -200.01235 -0.01798219 -0.015993153 -0.016579084 -0.021374333 -200.01235 0 1271350 -200.01235 -200.01235 0.0050085585 0.0064137553 0.0063372092 0.0022747111 -200.01235 0 Loop time of 6.4562 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 = -200.011673555 -200.012351714 -200.012351714 Force two-norm initial, final = 0.324277 4.01613e-05 Force max component initial, final = 0.294739 2.60267e-05 Final line search alpha, max atom move = 1 2.60267e-05 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9281 | 5.9281 | 5.9281 | 0.0 | 91.82 Neigh | 0.17923 | 0.17923 | 0.17923 | 0.0 | 2.78 Comm | 0.080577 | 0.080577 | 0.080577 | 0.0 | 1.25 Output | 0.00034308 | 0.00034308 | 0.00034308 | 0.0 | 0.01 Modify | 0.0012538 | 0.0012538 | 0.0012538 | 0.0 | 0.02 Other | | 0.2667 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74670 ave 74670 max 74670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74670 Ave neighs/atom = 643.707 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 : 1271350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271350 -200.05906 -200.05906 -16.195002 38.444514 6.5784474 -93.607967 -200.05906 0 1271400 -200.06014 -200.06014 -0.36335292 -0.19477243 -0.90940318 0.014116853 -200.06014 0 1271500 -200.06019 -200.06019 0.24880219 0.54761524 -0.13034899 0.32914033 -200.06019 0 1271600 -200.0602 -200.0602 -0.035117639 -0.0097804588 -0.063047122 -0.032525336 -200.0602 0 1271700 -200.0602 -200.0602 -0.0041403805 -0.031063128 0.024325755 -0.0056837681 -200.0602 0 1271800 -200.0602 -200.0602 0.051613468 -0.01247468 0.035942364 0.13137272 -200.0602 0 1271900 -200.0602 -200.0602 0.036724263 0.02532127 0.026687027 0.058164491 -200.0602 0 1272000 -200.0602 -200.0602 -0.010968754 -0.012840176 -0.00074879733 -0.019317289 -200.0602 0 1272100 -200.0602 -200.0602 -0.00027582594 0.001942472 -0.0044605488 0.001690599 -200.0602 0 1272200 -200.0602 -200.0602 -0.00261085 -0.0030430835 -0.004954834 0.00016536746 -200.0602 0 1272300 -200.0602 -200.0602 6.0464463e-05 0.00098865855 0.0036186898 -0.0044259549 -200.0602 0 1272400 -200.0602 -200.0602 -0.0011345678 -0.0021173267 -0.00052968998 -0.00075668658 -200.0602 0 1272442 -200.0602 -200.0602 5.7303261e-06 -6.6999231e-05 2.6507038e-05 5.7683172e-05 -200.0602 0 Loop time of 11.6362 on 1 procs for 1092 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.059059589 -200.060203552 -200.060203552 Force two-norm initial, final = 0.417501 1.72797e-06 Force max component initial, final = 0.379906 3.38777e-07 Final line search alpha, max atom move = 0.5 1.69388e-07 Iterations, force evaluations = 1092 2184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.78 | 10.78 | 10.78 | 0.0 | 92.64 Neigh | 0.25717 | 0.25717 | 0.25717 | 0.0 | 2.21 Comm | 0.1597 | 0.1597 | 0.1597 | 0.0 | 1.37 Output | 0.0006206 | 0.0006206 | 0.0006206 | 0.0 | 0.01 Modify | 0.0023308 | 0.0023308 | 0.0023308 | 0.0 | 0.02 Other | | 0.4361 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74762 ave 74762 max 74762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74762 Ave neighs/atom = 644.5 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 : 1272442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272442 -200.11657 -200.11657 -19.729513 44.562917 8.6932391 -112.44469 -200.11657 0 1272500 -200.1182 -200.1182 0.46118238 -2.7191547 6.0593277 -1.9566258 -200.1182 0 1272600 -200.11825 -200.11825 -0.35855857 -1.0506349 0.4243804 -0.4494212 -200.11825 0 1272700 -200.11825 -200.11825 -0.27141633 -0.25079079 -0.32799638 -0.23546182 -200.11825 0 1272800 -200.11825 -200.11825 -0.072002168 -0.023466137 -0.089472575 -0.10306779 -200.11825 0 1272900 -200.11825 -200.11825 0.030191376 -0.0033932557 0.043325892 0.050641491 -200.11825 0 1273000 -200.11825 -200.11825 0.017698801 0.02545683 0.02001803 0.0076215427 -200.11825 0 1273100 -200.11825 -200.11825 0.0063793779 0.0026735065 0.0081028985 0.0083617286 -200.11825 0 1273200 -200.11825 -200.11825 -0.0006541596 -0.00069338899 -0.0018895326 0.00062044284 -200.11825 0 1273300 -200.11825 -200.11825 0.002839918 0.0041605703 0.0042666299 9.255373e-05 -200.11825 0 1273400 -200.11825 -200.11825 -0.00019881626 -0.00020290523 -0.00016116826 -0.00023237529 -200.11825 0 1273499 -200.11825 -200.11825 -1.8882953e-07 3.2847334e-06 -4.3872545e-06 5.3603254e-07 -200.11825 0 Loop time of 11.1656 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.116571312 -200.118249336 -200.118249336 Force two-norm initial, final = 0.499236 4.52894e-07 Force max component initial, final = 0.456269 1.0152e-07 Final line search alpha, max atom move = 0.5 5.07598e-08 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.304 | 10.304 | 10.304 | 0.0 | 92.28 Neigh | 0.21779 | 0.21779 | 0.21779 | 0.0 | 1.95 Comm | 0.19289 | 0.19289 | 0.19289 | 0.0 | 1.73 Output | 0.0006206 | 0.0006206 | 0.0006206 | 0.0 | 0.01 Modify | 0.0021193 | 0.0021193 | 0.0021193 | 0.0 | 0.02 Other | | 0.4481 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74818 ave 74818 max 74818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74818 Ave neighs/atom = 644.983 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 : 1273499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273499 -200.18286 -200.18286 -22.589771 48.490769 11.58995 -127.85003 -200.18286 0 1273500 -200.18304 -200.18304 13.221631 19.594353 8.275119 11.795422 -200.18304 0 1273600 -200.18505 -200.18505 -2.6978336 -5.4951337 -0.82444827 -1.7739187 -200.18505 0 1273700 -200.18508 -200.18508 -0.036405772 0.050859953 -0.025054651 -0.13502262 -200.18508 0 1273800 -200.18508 -200.18508 0.029993977 0.054427219 0.16945595 -0.13390124 -200.18508 0 1273900 -200.18508 -200.18508 0.0052198348 0.004907388 -0.002146729 0.012898845 -200.18508 0 1274000 -200.18508 -200.18508 0.0040052928 -0.0044138537 0.00070389533 0.015725837 -200.18508 0 1274100 -200.18508 -200.18508 0.00013046748 0.00013714519 4.3495799e-05 0.00021076145 -200.18508 0 1274200 -200.18508 -200.18508 1.9798356e-05 1.8040835e-05 2.9874528e-05 1.1479705e-05 -200.18508 0 1274280 -200.18508 -200.18508 -5.3676836e-07 -6.8088777e-07 1.553927e-06 -2.4833443e-06 -200.18508 0 Loop time of 8.39161 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 = -200.182862118 -200.185078341 -200.185078341 Force two-norm initial, final = 0.564972 1.227e-08 Force max component initial, final = 0.518663 1.00762e-08 Final line search alpha, max atom move = 1 1.00762e-08 Iterations, force evaluations = 781 1561 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.699 | 7.699 | 7.699 | 0.0 | 91.75 Neigh | 0.26541 | 0.26541 | 0.26541 | 0.0 | 3.16 Comm | 0.13439 | 0.13439 | 0.13439 | 0.0 | 1.60 Output | 0.00043511 | 0.00043511 | 0.00043511 | 0.0 | 0.01 Modify | 0.0015755 | 0.0015755 | 0.0015755 | 0.0 | 0.02 Other | | 0.2908 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9374 ave 9374 max 9374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74858 ave 74858 max 74858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74858 Ave neighs/atom = 645.328 Neighbor list builds = 93 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 : 1274280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274280 -200.2561 -200.2561 -24.198979 50.239976 15.280756 -138.11767 -200.2561 0 1274300 -200.25836 -200.25836 2.5693904 2.3159555 2.0271925 3.3650231 -200.25836 0 1274400 -200.25876 -200.25876 -0.82661021 0.69264958 -2.7976797 -0.37480048 -200.25876 0 1274500 -200.25878 -200.25878 0.17537554 0.37646098 -0.18278442 0.33245004 -200.25878 0 1274600 -200.25878 -200.25878 0.024871266 -0.055275967 0.18216317 -0.052273408 -200.25878 0 1274700 -200.25878 -200.25878 0.0099788544 0.022595151 0.023470447 -0.016129034 -200.25878 0 1274800 -200.25878 -200.25878 -0.011894732 -0.027651801 -0.0028808431 -0.0051515524 -200.25878 0 1274900 -200.25878 -200.25878 -0.014507627 -0.013264264 -0.0054064342 -0.024852183 -200.25878 0 1275000 -200.25878 -200.25878 -0.008079054 -0.0060059768 -0.01077856 -0.0074526255 -200.25878 0 1275100 -200.25878 -200.25878 3.7451999e-06 2.2716106e-06 5.1719352e-06 3.792054e-06 -200.25878 0 1275200 -200.25878 -200.25878 -1.36185e-05 -2.0788917e-05 -2.8982279e-06 -1.7168356e-05 -200.25878 0 1275300 -200.25878 -200.25878 -9.8742488e-08 -6.8715084e-08 -5.318459e-07 3.0433352e-07 -200.25878 0 1275400 -200.25878 -200.25878 2.0665139e-09 -6.9591524e-09 9.099908e-09 4.0587861e-09 -200.25878 0 1275495 -200.25878 -200.25878 1.6969678e-09 2.2177414e-10 2.2901744e-09 2.5789548e-09 -200.25878 0 Loop time of 13.0111 on 1 procs for 1215 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.256103665 -200.258784335 -200.258784335 Force two-norm initial, final = 0.608476 3.06447e-11 Force max component initial, final = 0.560173 1.04618e-11 Final line search alpha, max atom move = 1 1.04618e-11 Iterations, force evaluations = 1215 2429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.889 | 11.889 | 11.889 | 0.0 | 91.37 Neigh | 0.30838 | 0.30838 | 0.30838 | 0.0 | 2.37 Comm | 0.24061 | 0.24061 | 0.24061 | 0.0 | 1.85 Output | 0.00069976 | 0.00069976 | 0.00069976 | 0.0 | 0.01 Modify | 0.010699 | 0.010699 | 0.010699 | 0.0 | 0.08 Other | | 0.562 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74946 ave 74946 max 74946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74946 Ave neighs/atom = 646.086 Neighbor list builds = 104 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1275495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275495 -200.33389 -200.33389 -25.797352 48.150237 19.157311 -144.69961 -200.33389 0 1275500 -200.33579 -200.33579 -12.547341 18.005788 -25.315896 -30.331916 -200.33579 0 1275600 -200.33688 -200.33688 1.5762425 -0.13317094 3.4151118 1.4467866 -200.33688 0 1275700 -200.33689 -200.33689 -0.19255648 -0.8593834 -0.0039847569 0.28569873 -200.33689 0 1275800 -200.33689 -200.33689 -0.43862989 -0.57098994 -0.52060114 -0.22429858 -200.33689 0 1275900 -200.3369 -200.3369 -0.0093400025 0.0078672579 0.0046566913 -0.040543957 -200.3369 0 1276000 -200.3369 -200.3369 -0.030705612 -0.031149313 -0.03257376 -0.028393762 -200.3369 0 1276100 -200.3369 -200.3369 0.024724874 0.040782431 0.023997425 0.0093947658 -200.3369 0 1276200 -200.3369 -200.3369 -0.01954764 -0.016569278 -0.017345295 -0.024728346 -200.3369 0 1276300 -200.3369 -200.3369 -0.00045313493 0.0001590375 -0.001059336 -0.00045910633 -200.3369 0 1276400 -200.3369 -200.3369 1.73036e-06 3.0698291e-07 4.3319924e-06 5.5210467e-07 -200.3369 0 1276500 -200.3369 -200.3369 -2.4586238e-07 -7.8216065e-07 8.7012922e-09 3.5872214e-08 -200.3369 0 1276569 -200.3369 -200.3369 -4.4975504e-09 -5.3570984e-09 6.0222545e-09 -1.4157807e-08 -200.3369 0 Loop time of 11.5305 on 1 procs for 1074 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 = -200.333885912 -200.336896655 -200.336896655 Force two-norm initial, final = 0.632974 1.04051e-10 Force max component initial, final = 0.586709 5.7419e-11 Final line search alpha, max atom move = 1 5.7419e-11 Iterations, force evaluations = 1074 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.557 | 10.557 | 10.557 | 0.0 | 91.55 Neigh | 0.34398 | 0.34398 | 0.34398 | 0.0 | 2.98 Comm | 0.20072 | 0.20072 | 0.20072 | 0.0 | 1.74 Output | 0.00062418 | 0.00062418 | 0.00062418 | 0.0 | 0.01 Modify | 0.0022373 | 0.0022373 | 0.0022373 | 0.0 | 0.02 Other | | 0.4265 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9353 ave 9353 max 9353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75006 ave 75006 max 75006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75006 Ave neighs/atom = 646.603 Neighbor list builds = 104 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 : 1276569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276569 -200.41321 -200.41321 -25.998217 42.637995 23.810786 -144.44343 -200.41321 0 1276600 -200.4158 -200.4158 -12.989904 -5.3325196 -29.11837 -4.5188227 -200.4158 0 1276700 -200.41631 -200.41631 -3.3289022 0.4083426 -6.8762475 -3.5188018 -200.41631 0 1276800 -200.41632 -200.41632 -0.50361551 -0.78216061 -0.32073121 -0.40795471 -200.41632 0 1276900 -200.41632 -200.41632 0.26375349 0.33661397 0.065831202 0.38881529 -200.41632 0 1277000 -200.41632 -200.41632 0.077210727 0.17843621 0.077848105 -0.024652134 -200.41632 0 1277100 -200.41632 -200.41632 0.00056235352 -0.0044803523 -0.00015805717 0.0063254701 -200.41632 0 1277200 -200.41632 -200.41632 -0.00070672782 -0.00064407288 -0.0021037377 0.00062762712 -200.41632 0 1277280 -200.41632 -200.41632 -3.7679482e-07 -3.5610751e-06 4.5430245e-06 -2.1123339e-06 -200.41632 0 Loop time of 7.79466 on 1 procs for 711 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.413206446 -200.416321722 -200.416321722 Force two-norm initial, final = 0.628128 7.48365e-07 Force max component initial, final = 0.585506 1.4107e-07 Final line search alpha, max atom move = 0.5 7.05348e-08 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0316 | 7.0316 | 7.0316 | 0.0 | 90.21 Neigh | 0.30923 | 0.30923 | 0.30923 | 0.0 | 3.97 Comm | 0.13848 | 0.13848 | 0.13848 | 0.0 | 1.78 Output | 0.00038409 | 0.00038409 | 0.00038409 | 0.0 | 0.00 Modify | 0.0014157 | 0.0014157 | 0.0014157 | 0.0 | 0.02 Other | | 0.3136 | | | 4.02 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: 74874 ave 74874 max 74874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74874 Ave neighs/atom = 645.466 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 : 1277280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277280 -200.49049 -200.49049 -25.034422 33.587343 29.473575 -138.16418 -200.49049 0 1277300 -200.49289 -200.49289 -1.7839562 -4.1510705 -1.9553258 0.75452776 -200.49289 0 1277400 -200.49341 -200.49341 -0.05693133 -0.45698954 0.34092391 -0.054728361 -200.49341 0 1277500 -200.49342 -200.49342 0.68186041 1.807871 0.19598463 0.041725627 -200.49342 0 1277600 -200.49342 -200.49342 -0.058253022 0.2863802 -0.049837957 -0.4113013 -200.49342 0 1277700 -200.49342 -200.49342 0.019161198 0.040084148 -0.019594772 0.036994218 -200.49342 0 1277800 -200.49342 -200.49342 0.048786242 0.12754129 0.011501709 0.0073157233 -200.49342 0 1277900 -200.49342 -200.49342 -0.014333116 -0.0068332973 -0.022558674 -0.013607375 -200.49342 0 1278000 -200.49342 -200.49342 -0.0080283081 -0.0094786552 0.013107247 -0.027713516 -200.49342 0 1278100 -200.49342 -200.49342 -2.754695e-06 -4.0486714e-05 8.0292127e-06 2.4193416e-05 -200.49342 0 1278200 -200.49342 -200.49342 -3.4985313e-07 -5.4289793e-06 5.0184674e-06 -6.3904747e-07 -200.49342 0 1278300 -200.49342 -200.49342 2.0997002e-09 1.3184736e-09 1.0348565e-09 3.9457704e-09 -200.49342 0 1278301 -200.49342 -200.49342 -8.2970673e-09 -1.1351772e-08 -1.241437e-08 -1.12506e-09 -200.49342 0 Loop time of 10.9382 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 = -200.490486585 -200.493420764 -200.493420764 Force two-norm initial, final = 0.598321 7.20973e-11 Force max component initial, final = 0.559899 5.02929e-11 Final line search alpha, max atom move = 1 5.02929e-11 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.022 | 10.022 | 10.022 | 0.0 | 91.62 Neigh | 0.28679 | 0.28679 | 0.28679 | 0.0 | 2.62 Comm | 0.1599 | 0.1599 | 0.1599 | 0.0 | 1.46 Output | 0.00065851 | 0.00065851 | 0.00065851 | 0.0 | 0.01 Modify | 0.010223 | 0.010223 | 0.010223 | 0.0 | 0.09 Other | | 0.4591 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74886 ave 74886 max 74886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74886 Ave neighs/atom = 645.569 Neighbor list builds = 97 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 : 1278301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278301 -200.56173 -200.56173 -22.879085 21.166709 35.789655 -125.59362 -200.56173 0 1278400 -200.56414 -200.56414 1.5361194 -0.15329512 0.75139903 4.0102543 -200.56414 0 1278500 -200.5642 -200.5642 -0.31227519 0.55999054 -2.2786672 0.78185107 -200.5642 0 1278600 -200.56421 -200.56421 -0.34729668 -0.29306724 -0.28700082 -0.46182198 -200.56421 0 1278700 -200.56422 -200.56422 -0.19464612 0.034782928 -0.76146254 0.14274124 -200.56422 0 1278800 -200.56422 -200.56422 0.003021823 0.05069424 0.023650741 -0.065279512 -200.56422 0 1278900 -200.56422 -200.56422 0.011388796 0.016366002 -0.0043930077 0.022193394 -200.56422 0 1279000 -200.56422 -200.56422 0.0048214333 0.0078575418 0.0080860645 -0.0014793065 -200.56422 0 1279100 -200.56422 -200.56422 -0.0010735973 -0.0011073344 -0.00098818214 -0.0011252753 -200.56422 0 1279200 -200.56422 -200.56422 6.222049e-06 -4.8594797e-05 -0.00016105001 0.00022831096 -200.56422 0 1279300 -200.56422 -200.56422 3.6092065e-06 -1.9458817e-06 5.798119e-06 6.9753821e-06 -200.56422 0 1279400 -200.56422 -200.56422 -3.5723342e-08 2.5431539e-07 -3.472758e-07 -1.4209609e-08 -200.56422 0 1279500 -200.56422 -200.56422 -2.2222912e-09 -6.125907e-10 -2.7068356e-08 2.1014073e-08 -200.56422 0 1279600 -200.56422 -200.56422 -1.715057e-09 9.4242111e-10 -7.5922887e-09 1.5046966e-09 -200.56422 0 1279646 -200.56422 -200.56422 8.1413463e-10 2.181362e-10 2.7541273e-09 -5.2985964e-10 -200.56422 0 Loop time of 14.4628 on 1 procs for 1345 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.561730691 -200.564216685 -200.564216685 Force two-norm initial, final = 0.545073 1.16399e-11 Force max component initial, final = 0.508829 1.11543e-11 Final line search alpha, max atom move = 1 1.11543e-11 Iterations, force evaluations = 1345 2690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.263 | 13.263 | 13.263 | 0.0 | 91.70 Neigh | 0.3828 | 0.3828 | 0.3828 | 0.0 | 2.65 Comm | 0.29069 | 0.29069 | 0.29069 | 0.0 | 2.01 Output | 0.00075912 | 0.00075912 | 0.00075912 | 0.0 | 0.01 Modify | 0.0027075 | 0.0027075 | 0.0027075 | 0.0 | 0.02 Other | | 0.5229 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74914 ave 74914 max 74914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74914 Ave neighs/atom = 645.81 Neighbor list builds = 138 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 : 1279646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279646 -200.62297 -200.62297 -19.511556 5.7978086 41.83937 -106.17185 -200.62297 0 1279700 -200.62457 -200.62457 1.0167003 4.7003776 1.8640614 -3.5143381 -200.62457 0 1279800 -200.62474 -200.62474 -3.9016548 -5.1053746 -2.128846 -4.4707438 -200.62474 0 1279900 -200.62479 -200.62479 0.18185803 -1.5736287 0.3371855 1.7820173 -200.62479 0 1280000 -200.6248 -200.6248 -0.10243791 -0.10645178 -0.06410617 -0.13675578 -200.6248 0 1280100 -200.62481 -200.62481 -0.036636844 -0.096858814 -0.24915278 0.23610106 -200.62481 0 1280200 -200.62481 -200.62481 -0.0030418673 0.0023194821 0.06662247 -0.078067554 -200.62481 0 1280300 -200.62481 -200.62481 -0.0072876718 -0.00045924793 -0.0024688 -0.018934967 -200.62481 0 1280335 -200.62481 -200.62481 0.00092530617 0.0069686294 0.00079529723 -0.0049880081 -200.62481 0 Loop time of 8.37248 on 1 procs for 689 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.622968714 -200.624805321 -200.624805321 Force two-norm initial, final = 0.47054 6.33665e-05 Force max component initial, final = 0.430049 2.82194e-05 Final line search alpha, max atom move = 1 2.82194e-05 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9165 | 6.9165 | 6.9165 | 0.0 | 82.61 Neigh | 1.0334 | 1.0334 | 1.0334 | 0.0 | 12.34 Comm | 0.16128 | 0.16128 | 0.16128 | 0.0 | 1.93 Output | 0.00040507 | 0.00040507 | 0.00040507 | 0.0 | 0.00 Modify | 0.0014329 | 0.0014329 | 0.0014329 | 0.0 | 0.02 Other | | 0.2595 | | | 3.10 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: 74906 ave 74906 max 74906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74906 Ave neighs/atom = 645.741 Neighbor list builds = 370 Dangerous builds = 270 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1280335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280335 -200.6708 -200.6708 -15.335717 -11.756114 47.889181 -82.140218 -200.6708 0 1280400 -200.67188 -200.67188 0.86463151 0.071098931 1.1598043 1.3629912 -200.67188 0 1280500 -200.67194 -200.67194 -0.024201194 0.073142446 -0.012272198 -0.13347383 -200.67194 0 1280600 -200.67194 -200.67194 -0.12661408 -0.086129829 -0.088911379 -0.20480104 -200.67194 0 1280700 -200.67194 -200.67194 0.045191851 0.054640705 0.047163107 0.033771741 -200.67194 0 1280800 -200.67194 -200.67194 -0.03734294 -0.0060894367 -0.0077983227 -0.09814106 -200.67194 0 1280900 -200.67194 -200.67194 -0.0046327922 -0.018296918 -0.0076169998 0.012015542 -200.67194 0 1281000 -200.67194 -200.67194 0.023241921 0.027005152 0.021788086 0.020932524 -200.67194 0 1281100 -200.67194 -200.67194 0.018837063 0.0074165903 0.02854993 0.020544668 -200.67194 0 1281184 -200.67194 -200.67194 -5.920693e-05 6.2998836e-05 -0.00019101524 -4.9604389e-05 -200.67194 0 Loop time of 9.09685 on 1 procs for 849 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.670799259 -200.671937008 -200.671937008 Force two-norm initial, final = 0.393595 8.92756e-07 Force max component initial, final = 0.332649 7.73269e-07 Final line search alpha, max atom move = 1 7.73269e-07 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3707 | 8.3707 | 8.3707 | 0.0 | 92.02 Neigh | 0.23019 | 0.23019 | 0.23019 | 0.0 | 2.53 Comm | 0.14774 | 0.14774 | 0.14774 | 0.0 | 1.62 Output | 0.00047112 | 0.00047112 | 0.00047112 | 0.0 | 0.01 Modify | 0.0017536 | 0.0017536 | 0.0017536 | 0.0 | 0.02 Other | | 0.346 | | | 3.80 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: 74934 ave 74934 max 74934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74934 Ave neighs/atom = 645.983 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 : 1281184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281184 -200.70304 -200.70304 -10.315031 -28.992884 52.951082 -54.90329 -200.70304 0 1281200 -200.70348 -200.70348 -1.0387422 -0.085368423 0.24475444 -3.2756125 -200.70348 0 1281300 -200.70359 -200.70359 0.094709999 0.21909918 -0.04226776 0.10729858 -200.70359 0 1281400 -200.70359 -200.70359 -0.078689007 -0.079212288 -0.015660542 -0.14119419 -200.70359 0 1281500 -200.70359 -200.70359 0.22097645 0.27204535 0.19003681 0.20084718 -200.70359 0 1281600 -200.70359 -200.70359 0.00048628246 0.00059366039 0.002034881 -0.001169694 -200.70359 0 1281700 -200.70359 -200.70359 -1.6850777e-06 -0.00098246555 0.0010189174 -4.1507113e-05 -200.70359 0 1281800 -200.70359 -200.70359 9.6162436e-05 0.00016880808 -2.1966097e-05 0.00014164532 -200.70359 0 1281900 -200.70359 -200.70359 4.7585357e-07 3.283141e-07 1.318652e-06 -2.1940539e-07 -200.70359 0 1281936 -200.70359 -200.70359 -1.3649122e-06 5.3900198e-07 -2.3258511e-06 -2.3078875e-06 -200.70359 0 Loop time of 8.06342 on 1 procs for 752 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.703036666 -200.70358875 -200.70358875 Force two-norm initial, final = 0.333447 1.36586e-08 Force max component initial, final = 0.222315 9.41413e-09 Final line search alpha, max atom move = 1 9.41413e-09 Iterations, force evaluations = 752 1503 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3699 | 7.3699 | 7.3699 | 0.0 | 91.40 Neigh | 0.2299 | 0.2299 | 0.2299 | 0.0 | 2.85 Comm | 0.15422 | 0.15422 | 0.15422 | 0.0 | 1.91 Output | 0.00047612 | 0.00047612 | 0.00047612 | 0.0 | 0.01 Modify | 0.0015469 | 0.0015469 | 0.0015469 | 0.0 | 0.02 Other | | 0.3074 | | | 3.81 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: 74914 ave 74914 max 74914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74914 Ave neighs/atom = 645.81 Neighbor list builds = 76 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1281936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281936 -200.71921 -200.71921 -4.8867111 -44.53542 56.755064 -26.879778 -200.71921 0 1282000 -200.7194 -200.7194 -0.7814867 -1.6807483 0.14944511 -0.81315688 -200.7194 0 1282100 -200.7194 -200.7194 0.33699652 0.39531519 0.49893614 0.11673823 -200.7194 0 1282200 -200.7194 -200.7194 0.026663381 0.028587101 0.13519629 -0.083793251 -200.7194 0 1282300 -200.7194 -200.7194 0.00038909139 -0.0018446453 -0.001869553 0.0048814724 -200.7194 0 1282400 -200.7194 -200.7194 -0.0016062492 -0.0014900503 -0.0026927053 -0.00063599214 -200.7194 0 1282439 -200.7194 -200.7194 0.00079205248 0.0008296795 0.0012663322 0.00028014571 -200.7194 0 Loop time of 5.43897 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 = -200.719205346 -200.719403685 -200.719403685 Force two-norm initial, final = 0.312559 6.32014e-06 Force max component initial, final = 0.229793 5.12519e-06 Final line search alpha, max atom move = 1 5.12519e-06 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9877 | 4.9877 | 4.9877 | 0.0 | 91.70 Neigh | 0.16664 | 0.16664 | 0.16664 | 0.0 | 3.06 Comm | 0.077031 | 0.077031 | 0.077031 | 0.0 | 1.42 Output | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.01 Modify | 0.0010562 | 0.0010562 | 0.0010562 | 0.0 | 0.02 Other | | 0.2063 | | | 3.79 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: 74818 ave 74818 max 74818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74818 Ave neighs/atom = 644.983 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 : 1282439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282439 -200.72065 -200.72065 -0.35467714 -57.599863 58.393821 -1.8579898 -200.72065 0 1282500 -200.72074 -200.72074 0.21088462 0.40883541 0.2224405 0.0013779409 -200.72074 0 1282600 -200.72074 -200.72074 0.016117388 0.0058048762 0.062445497 -0.019898208 -200.72074 0 1282700 -200.72074 -200.72074 -0.054424877 -0.020435692 -0.059906168 -0.08293277 -200.72074 0 1282800 -200.72074 -200.72074 0.0031074259 0.0036188417 0.0025578198 0.0031456163 -200.72074 0 1282900 -200.72074 -200.72074 0.0065981809 0.01203539 0.0023400167 0.0054191358 -200.72074 0 1283000 -200.72074 -200.72074 0.00017517434 -0.00035516039 -0.0005117732 0.0013924566 -200.72074 0 1283100 -200.72074 -200.72074 -0.00094872062 -0.00096701807 -0.00090207941 -0.00097706439 -200.72074 0 1283178 -200.72074 -200.72074 2.1587975e-06 -8.0573439e-07 6.1759064e-06 1.1062205e-06 -200.72074 0 Loop time of 7.74221 on 1 procs for 739 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.720645958 -200.720739277 -200.720739277 Force two-norm initial, final = 0.332213 2.38783e-07 Force max component initial, final = 0.236418 5.22108e-08 Final line search alpha, max atom move = 0.5 2.61054e-08 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3047 | 7.3047 | 7.3047 | 0.0 | 94.35 Neigh | 0.011796 | 0.011796 | 0.011796 | 0.0 | 0.15 Comm | 0.10344 | 0.10344 | 0.10344 | 0.0 | 1.34 Output | 0.00043225 | 0.00043225 | 0.00043225 | 0.0 | 0.01 Modify | 0.0015476 | 0.0015476 | 0.0015476 | 0.0 | 0.02 Other | | 0.3203 | | | 4.14 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: 74854 ave 74854 max 74854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74854 Ave neighs/atom = 645.293 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1283178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283178 -200.71018 -200.71018 3.3945 -65.644182 57.724704 18.102979 -200.71018 0 1283200 -200.71033 -200.71033 1.3262028 1.8851308 0.61827718 1.4752005 -200.71033 0 1283300 -200.71034 -200.71034 0.12687084 0.060489806 0.16746074 0.15266197 -200.71034 0 1283400 -200.71034 -200.71034 -0.039720673 -0.03042673 -0.057890346 -0.030844945 -200.71034 0 1283500 -200.71034 -200.71034 -0.00057981667 -0.007264124 -0.010788718 0.016313392 -200.71034 0 1283600 -200.71034 -200.71034 -0.0056086922 -0.0077416455 0.0027479828 -0.011832414 -200.71034 0 1283700 -200.71034 -200.71034 0.00013361365 0.00033020079 -0.00018466324 0.00025530342 -200.71034 0 1283800 -200.71034 -200.71034 -9.1701757e-05 -7.3581605e-05 -8.5609585e-05 -0.00011591408 -200.71034 0 1283900 -200.71034 -200.71034 -2.54978e-06 -3.8029399e-05 1.1111928e-06 2.9268867e-05 -200.71034 0 1284000 -200.71034 -200.71034 -2.0984365e-06 -1.0492806e-06 -1.355738e-06 -3.8902911e-06 -200.71034 0 1284100 -200.71034 -200.71034 -1.9563615e-08 -4.13206e-08 6.0515589e-08 -7.7885835e-08 -200.71034 0 1284123 -200.71034 -200.71034 1.4301961e-08 4.3691279e-08 1.5568505e-08 -1.6353902e-08 -200.71034 0 Loop time of 9.94687 on 1 procs for 945 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.710179199 -200.710335534 -200.710335534 Force two-norm initial, final = 0.361757 3.56033e-10 Force max component initial, final = 0.265772 1.76969e-10 Final line search alpha, max atom move = 1 1.76969e-10 Iterations, force evaluations = 945 1889 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3637 | 9.3637 | 9.3637 | 0.0 | 94.14 Neigh | 0.071091 | 0.071091 | 0.071091 | 0.0 | 0.71 Comm | 0.13577 | 0.13577 | 0.13577 | 0.0 | 1.36 Output | 0.00059485 | 0.00059485 | 0.00059485 | 0.0 | 0.01 Modify | 0.0018902 | 0.0018902 | 0.0018902 | 0.0 | 0.02 Other | | 0.3738 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74418 ave 74418 max 74418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74418 Ave neighs/atom = 641.534 Neighbor list builds = 28 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1284123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284123 -200.69147 -200.69147 5.9031077 -68.948014 54.266621 32.390716 -200.69147 0 1284200 -200.69173 -200.69173 -1.0397221 -1.0974954 -0.99264779 -1.0290233 -200.69173 0 1284300 -200.69174 -200.69174 -0.0071469862 -0.018218931 -0.019324773 0.016102746 -200.69174 0 1284400 -200.69174 -200.69174 -0.0023072603 0.011466214 0.0012357528 -0.019623748 -200.69174 0 1284500 -200.69174 -200.69174 0.015619945 0.0082891274 0.0017342018 0.036836505 -200.69174 0 1284600 -200.69174 -200.69174 -1.8487838e-05 -6.092529e-05 -2.4394871e-05 2.9856648e-05 -200.69174 0 1284601 -200.69174 -200.69174 -6.4499581e-05 -0.0001151816 0.00020241708 -0.00028073422 -200.69174 0 Loop time of 5.10297 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 = -200.691469061 -200.691738026 -200.691738026 Force two-norm initial, final = 0.379631 1.51102e-06 Force max component initial, final = 0.279154 1.13653e-06 Final line search alpha, max atom move = 1 1.13653e-06 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7346 | 4.7346 | 4.7346 | 0.0 | 92.78 Neigh | 0.095328 | 0.095328 | 0.095328 | 0.0 | 1.87 Comm | 0.072751 | 0.072751 | 0.072751 | 0.0 | 1.43 Output | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.01 Modify | 0.00098777 | 0.00098777 | 0.00098777 | 0.0 | 0.02 Other | | 0.199 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74230 ave 74230 max 74230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74230 Ave neighs/atom = 639.914 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 : 1284601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284601 -200.66839 -200.66839 7.7626688 -66.633886 49.189053 40.73284 -200.66839 0 1284700 -200.66873 -200.66873 0.16439036 0.14218713 0.22221109 0.12877286 -200.66873 0 1284800 -200.66874 -200.66874 -0.027267026 0.099368184 -0.16434529 -0.016823974 -200.66874 0 1284900 -200.66874 -200.66874 0.010713887 0.058669199 0.0049242072 -0.031451746 -200.66874 0 1285000 -200.66874 -200.66874 0.0023065074 0.018536363 -0.0046296376 -0.006987203 -200.66874 0 1285089 -200.66874 -200.66874 0.004940211 0.0018405104 0.0040474438 0.0089326786 -200.66874 0 Loop time of 5.30792 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 = -200.668393461 -200.668741144 -200.668741144 Force two-norm initial, final = 0.375172 5.82243e-05 Force max component initial, final = 0.269798 3.61643e-05 Final line search alpha, max atom move = 1 3.61643e-05 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8417 | 4.8417 | 4.8417 | 0.0 | 91.22 Neigh | 0.16104 | 0.16104 | 0.16104 | 0.0 | 3.03 Comm | 0.10158 | 0.10158 | 0.10158 | 0.0 | 1.91 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.00 Modify | 0.00098014 | 0.00098014 | 0.00098014 | 0.0 | 0.02 Other | | 0.2024 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74190 ave 74190 max 74190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74190 Ave neighs/atom = 639.569 Neighbor list builds = 66 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1285089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285089 -200.64453 -200.64453 7.9499889 -60.257912 41.977733 42.130146 -200.64453 0 1285100 -200.64481 -200.64481 -4.7561384 -6.3502565 -2.8827608 -5.0353979 -200.64481 0 1285200 -200.64487 -200.64487 -0.51272318 -0.73800849 -0.28054433 -0.51961673 -200.64487 0 1285300 -200.64488 -200.64488 -0.0094301829 -0.15824546 -0.099437748 0.22939266 -200.64488 0 1285400 -200.64488 -200.64488 0.069840154 0.047355983 0.023713341 0.13845114 -200.64488 0 1285500 -200.64488 -200.64488 -0.00033017235 0.0014184475 -0.0004430614 -0.0019659032 -200.64488 0 1285587 -200.64488 -200.64488 -0.0046709944 -0.00011190556 -0.0060786217 -0.007822456 -200.64488 0 Loop time of 5.37119 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 = -200.644531924 -200.644878372 -200.644878372 Force two-norm initial, final = 0.344531 4.05085e-05 Force max component initial, final = 0.243996 3.16712e-05 Final line search alpha, max atom move = 1 3.16712e-05 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8912 | 4.8912 | 4.8912 | 0.0 | 91.06 Neigh | 0.15107 | 0.15107 | 0.15107 | 0.0 | 2.81 Comm | 0.090769 | 0.090769 | 0.090769 | 0.0 | 1.69 Output | 0.00027657 | 0.00027657 | 0.00027657 | 0.0 | 0.01 Modify | 0.0010164 | 0.0010164 | 0.0010164 | 0.0 | 0.02 Other | | 0.2369 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73942 ave 73942 max 73942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73942 Ave neighs/atom = 637.431 Neighbor list builds = 44 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1285587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285587 -200.62291 -200.62291 6.9938785 -50.829132 33.611264 38.199504 -200.62291 0 1285600 -200.62313 -200.62313 0.75476862 0.17964537 7.2758582 -5.1911977 -200.62313 0 1285700 -200.62317 -200.62317 0.78267717 0.43980683 1.3261589 0.58206579 -200.62317 0 1285800 -200.62318 -200.62318 -0.34219875 -1.0338558 0.38967188 -0.38241238 -200.62318 0 1285900 -200.62318 -200.62318 -0.13736949 -0.02450514 -0.72855608 0.34095274 -200.62318 0 1286000 -200.62318 -200.62318 -0.049545986 -0.01628531 -0.0086411877 -0.12371146 -200.62318 0 1286100 -200.62318 -200.62318 0.058295657 0.015375418 0.083379703 0.076131851 -200.62318 0 1286200 -200.62318 -200.62318 0.0082338543 0.014370093 0.042240487 -0.031909017 -200.62318 0 1286300 -200.62318 -200.62318 1.0781857e-05 0.00043562257 -8.1826724e-05 -0.00032145028 -200.62318 0 1286400 -200.62318 -200.62318 6.7388588e-05 0.00021458625 0.00016847603 -0.00018089652 -200.62318 0 1286500 -200.62318 -200.62318 7.0564371e-08 6.5240943e-08 7.0485643e-08 7.5966526e-08 -200.62318 0 1286584 -200.62318 -200.62318 -9.5442008e-10 -7.8203358e-10 -1.413772e-09 -6.6745466e-10 -200.62318 0 Loop time of 10.6347 on 1 procs for 997 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.622910695 -200.623182714 -200.623182714 Force two-norm initial, final = 0.292895 1.10084e-11 Force max component initial, final = 0.205828 5.72419e-12 Final line search alpha, max atom move = 1 5.72419e-12 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8417 | 9.8417 | 9.8417 | 0.0 | 92.54 Neigh | 0.19393 | 0.19393 | 0.19393 | 0.0 | 1.82 Comm | 0.19511 | 0.19511 | 0.19511 | 0.0 | 1.83 Output | 0.00058556 | 0.00058556 | 0.00058556 | 0.0 | 0.01 Modify | 0.0020552 | 0.0020552 | 0.0020552 | 0.0 | 0.02 Other | | 0.4013 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74162 ave 74162 max 74162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74162 Ave neighs/atom = 639.328 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1286584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286584 -200.60586 -200.60586 5.8386803 -37.578829 24.487264 30.607606 -200.60586 0 1286600 -200.606 -200.606 0.22481629 -0.12779423 -0.433839 1.2360821 -200.606 0 1286700 -200.60602 -200.60602 -0.39068003 -0.15424637 -0.81465065 -0.20314306 -200.60602 0 1286800 -200.60602 -200.60602 0.060647738 -0.11372421 0.065832636 0.22983478 -200.60602 0 1286900 -200.60602 -200.60602 0.20034675 0.33893918 -0.14972985 0.41183091 -200.60602 0 1287000 -200.60602 -200.60602 -0.026949337 -0.079691005 0.064798658 -0.065955663 -200.60602 0 1287100 -200.60602 -200.60602 -0.019678217 0.00086782337 -0.085947207 0.026044732 -200.60602 0 1287200 -200.60602 -200.60602 -0.010708327 -0.00057441566 0.042787321 -0.074337885 -200.60602 0 1287300 -200.60602 -200.60602 -0.005771413 -0.0017969248 -0.00095511207 -0.014562202 -200.60602 0 1287400 -200.60602 -200.60602 0.0013179993 0.0077372 -0.00079940086 -0.0029838013 -200.60602 0 1287500 -200.60602 -200.60602 0.0039104815 0.0022233493 0.0058917874 0.0036163079 -200.60602 0 1287600 -200.60602 -200.60602 0.00086023459 0.0024440346 -0.0040286309 0.0041653001 -200.60602 0 1287695 -200.60602 -200.60602 7.0137493e-06 -7.114672e-05 9.3930168e-05 -1.7421995e-06 -200.60602 0 Loop time of 11.7634 on 1 procs for 1111 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.60585546 -200.606022793 -200.606022793 Force two-norm initial, final = 0.22128 5.70458e-07 Force max component initial, final = 0.152181 3.80353e-07 Final line search alpha, max atom move = 1 3.80353e-07 Iterations, force evaluations = 1111 2222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.041 | 11.041 | 11.041 | 0.0 | 93.86 Neigh | 0.078373 | 0.078373 | 0.078373 | 0.0 | 0.67 Comm | 0.19152 | 0.19152 | 0.19152 | 0.0 | 1.63 Output | 0.00066757 | 0.00066757 | 0.00066757 | 0.0 | 0.01 Modify | 0.0022643 | 0.0022643 | 0.0022643 | 0.0 | 0.02 Other | | 0.4497 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74130 ave 74130 max 74130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74130 Ave neighs/atom = 639.052 Neighbor list builds = 36 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1287695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287695 -200.59502 -200.59502 3.824337 -23.069555 14.992193 19.550373 -200.59502 0 1287700 -200.59506 -200.59506 -8.0549734 -1.269568 -13.376981 -9.518371 -200.59506 0 1287800 -200.59508 -200.59508 0.19309557 0.1457062 -0.12001429 0.5535948 -200.59508 0 1287900 -200.59509 -200.59509 -0.11941746 -0.042572708 -0.40699627 0.091316589 -200.59509 0 1288000 -200.59509 -200.59509 -0.09158082 -0.046204806 -0.088559345 -0.13997831 -200.59509 0 1288100 -200.59509 -200.59509 0.023320046 0.010155312 0.04245245 0.017352374 -200.59509 0 1288200 -200.59509 -200.59509 0.01095215 0.024551237 0.013029588 -0.0047243747 -200.59509 0 1288300 -200.59509 -200.59509 0.043215161 0.043760849 0.029969131 0.055915501 -200.59509 0 1288400 -200.59509 -200.59509 -0.0062064376 -0.012563473 0.0027207744 -0.0087766146 -200.59509 0 1288500 -200.59509 -200.59509 -0.0048216496 0.0038427516 -0.0034913098 -0.014816391 -200.59509 0 1288600 -200.59509 -200.59509 0.0056678517 0.021028216 -0.0028846283 -0.0011400327 -200.59509 0 1288700 -200.59509 -200.59509 -8.6547392e-05 0.0010217806 -0.0011971613 -8.4261514e-05 -200.59509 0 1288800 -200.59509 -200.59509 -0.00056694271 -0.00043169264 -0.0005355619 -0.0007335736 -200.59509 0 1288848 -200.59509 -200.59509 -6.3311774e-06 6.9249117e-05 5.7209774e-05 -0.00014545242 -200.59509 0 Loop time of 12.135 on 1 procs for 1153 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 = -200.595017117 -200.595086112 -200.595086112 Force two-norm initial, final = 0.137611 1.19573e-06 Force max component initial, final = 0.0934284 5.89034e-07 Final line search alpha, max atom move = 1 5.89034e-07 Iterations, force evaluations = 1153 2305 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.439 | 11.439 | 11.439 | 0.0 | 94.27 Neigh | 0.042959 | 0.042959 | 0.042959 | 0.0 | 0.35 Comm | 0.18095 | 0.18095 | 0.18095 | 0.0 | 1.49 Output | 0.00072503 | 0.00072503 | 0.00072503 | 0.0 | 0.01 Modify | 0.0023575 | 0.0023575 | 0.0023575 | 0.0 | 0.02 Other | | 0.4688 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74142 ave 74142 max 74142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74142 Ave neighs/atom = 639.155 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 : 1288848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288848 -200.59135 -200.59135 1.3638589 -7.8373217 4.8295572 7.0993412 -200.59135 0 1288900 -200.59136 -200.59136 -0.14633402 -0.27760753 0.21420823 -0.37560275 -200.59136 0 1289000 -200.59136 -200.59136 -0.053277053 -0.14760375 0.08732219 -0.099549597 -200.59136 0 1289100 -200.59136 -200.59136 0.0038311495 -0.01755398 0.067794861 -0.038747433 -200.59136 0 1289200 -200.59136 -200.59136 -0.0057097911 0.017149407 -0.026689473 -0.0075893073 -200.59136 0 1289214 -200.59136 -200.59136 0.01378623 0.016725768 0.020032938 0.0045999843 -200.59136 0 Loop time of 3.83891 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 = -200.591346829 -200.591357015 -200.591357015 Force two-norm initial, final = 0.0474789 0.000130032 Force max component initial, final = 0.031741 8.11317e-05 Final line search alpha, max atom move = 1 8.11317e-05 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5428 | 3.5428 | 3.5428 | 0.0 | 92.29 Neigh | 0.019753 | 0.019753 | 0.019753 | 0.0 | 0.51 Comm | 0.079892 | 0.079892 | 0.079892 | 0.0 | 2.08 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.01 Modify | 0.00074339 | 0.00074339 | 0.00074339 | 0.0 | 0.02 Other | | 0.1954 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74134 ave 74134 max 74134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74134 Ave neighs/atom = 639.086 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1289214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289214 -200.59515 -200.59515 -1.0343296 8.0303608 -4.898706 -6.2346436 -200.59515 0 1289300 -200.59516 -200.59516 -0.038601521 0.095679008 -0.3290993 0.11761573 -200.59516 0 1289400 -200.59516 -200.59516 -0.011410087 -0.024152414 0.011154408 -0.021232256 -200.59516 0 1289500 -200.59516 -200.59516 0.003886396 -0.0011106195 0.0062846202 0.0064851874 -200.59516 0 1289600 -200.59516 -200.59516 -0.0018773355 -0.0062467699 0.0019344392 -0.0013196758 -200.59516 0 1289700 -200.59516 -200.59516 0.0017548558 0.0037018979 0.0040134533 -0.0024507838 -200.59516 0 1289800 -200.59516 -200.59516 -0.00097286148 -0.0017977926 0.0015567108 -0.0026775027 -200.59516 0 1289900 -200.59516 -200.59516 0.00025974276 0.00022687702 0.0005443517 7.999545e-06 -200.59516 0 1289901 -200.59516 -200.59516 -0.00023059474 -0.0027822535 2.0036446e-05 0.0020704328 -200.59516 0 Loop time of 7.20287 on 1 procs for 687 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.595153761 -200.595163176 -200.595163176 Force two-norm initial, final = 0.0461071 1.43799e-05 Force max component initial, final = 0.0325231 1.12676e-05 Final line search alpha, max atom move = 1 1.12676e-05 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.791 | 6.791 | 6.791 | 0.0 | 94.28 Neigh | 0.015344 | 0.015344 | 0.015344 | 0.0 | 0.21 Comm | 0.097721 | 0.097721 | 0.097721 | 0.0 | 1.36 Output | 0.00040841 | 0.00040841 | 0.00040841 | 0.0 | 0.01 Modify | 0.0014265 | 0.0014265 | 0.0014265 | 0.0 | 0.02 Other | | 0.2969 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74154 ave 74154 max 74154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74154 Ave neighs/atom = 639.259 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 : 1289901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289901 -200.60609 -200.60609 -3.6147311 23.008159 -14.936827 -18.915525 -200.60609 0 1290000 -200.60616 -200.60616 -0.055180239 -0.00087819426 0.064184703 -0.22884723 -200.60616 0 1290100 -200.60616 -200.60616 0.036061319 0.054859536 0.066018617 -0.012694196 -200.60616 0 1290200 -200.60616 -200.60616 0.0085616808 0.052375186 -0.023063034 -0.0036271096 -200.60616 0 1290300 -200.60616 -200.60616 -0.013738643 0.00078836205 -0.023217943 -0.018786348 -200.60616 0 1290400 -200.60616 -200.60616 -0.0035716661 -0.00025743814 -0.010283251 -0.00017430917 -200.60616 0 1290500 -200.60616 -200.60616 0.0022611036 0.0035014907 0.00068106105 0.002600759 -200.60616 0 1290600 -200.60616 -200.60616 2.8685876e-06 0.00062398379 0.00028619811 -0.00090157614 -200.60616 0 1290700 -200.60616 -200.60616 2.3336931e-05 -3.6268548e-05 3.6779337e-05 6.9500004e-05 -200.60616 0 1290800 -200.60616 -200.60616 4.4315055e-05 0.00012630597 -6.2008188e-05 6.8647382e-05 -200.60616 0 1290900 -200.60616 -200.60616 3.0716288e-05 -9.4770478e-06 8.8492772e-05 1.3133139e-05 -200.60616 0 1291000 -200.60616 -200.60616 -6.7175001e-07 1.8843132e-06 -3.3242069e-06 -5.7535638e-07 -200.60616 0 1291021 -200.60616 -200.60616 1.3897359e-09 -2.0777468e-08 3.2128169e-08 -7.1814931e-09 -200.60616 0 Loop time of 11.7348 on 1 procs for 1120 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.606094286 -200.606161674 -200.606161674 Force two-norm initial, final = 0.135857 3.78716e-09 Force max component initial, final = 0.0931827 7.50082e-10 Final line search alpha, max atom move = 0.5 3.75041e-10 Iterations, force evaluations = 1120 2239 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.96 | 10.96 | 10.96 | 0.0 | 93.40 Neigh | 0.089812 | 0.089812 | 0.089812 | 0.0 | 0.77 Comm | 0.14619 | 0.14619 | 0.14619 | 0.0 | 1.25 Output | 0.00063801 | 0.00063801 | 0.00063801 | 0.0 | 0.01 Modify | 0.0023408 | 0.0023408 | 0.0023408 | 0.0 | 0.02 Other | | 0.5355 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9371 ave 9371 max 9371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74150 ave 74150 max 74150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74150 Ave neighs/atom = 639.224 Neighbor list builds = 34 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1291021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291021 -200.62319 -200.62319 -5.6469062 37.142476 -24.319306 -29.763889 -200.62319 0 1291100 -200.62335 -200.62335 -0.11326811 -0.72982562 -0.93506807 1.3250894 -200.62335 0 1291200 -200.62336 -200.62336 -0.053114719 -0.089244111 -0.12141572 0.051315679 -200.62336 0 1291300 -200.62336 -200.62336 -0.20916317 -0.143785 -0.19392559 -0.28977891 -200.62336 0 1291400 -200.62336 -200.62336 -0.31327758 -0.21203218 -0.45887136 -0.2689292 -200.62336 0 1291500 -200.62336 -200.62336 -0.00097638593 -0.0033604561 -0.0015646561 0.0019959545 -200.62336 0 1291556 -200.62336 -200.62336 0.00069349443 0.00072534745 0.00046168799 0.00089344784 -200.62336 0 Loop time of 5.66207 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 = -200.623192657 -200.623356401 -200.623356401 Force two-norm initial, final = 0.217813 6.1642e-06 Force max component initial, final = 0.150422 3.6186e-06 Final line search alpha, max atom move = 1 3.6186e-06 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.234 | 5.234 | 5.234 | 0.0 | 92.44 Neigh | 0.10198 | 0.10198 | 0.10198 | 0.0 | 1.80 Comm | 0.093628 | 0.093628 | 0.093628 | 0.0 | 1.65 Output | 0.00031877 | 0.00031877 | 0.00031877 | 0.0 | 0.01 Modify | 0.0011215 | 0.0011215 | 0.0011215 | 0.0 | 0.02 Other | | 0.231 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9370 ave 9370 max 9370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74142 ave 74142 max 74142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74142 Ave neighs/atom = 639.155 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 : 1291556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291556 -200.64479 -200.64479 -7.0050887 49.514176 -33.156308 -37.373134 -200.64479 0 1291600 -200.64505 -200.64505 1.5649614 2.9585718 2.5730593 -0.83674694 -200.64505 0 1291700 -200.64506 -200.64506 -0.017738453 -0.049119441 0.015710045 -0.019805963 -200.64506 0 1291800 -200.64506 -200.64506 0.043466556 0.013622692 0.13573296 -0.018955986 -200.64506 0 1291900 -200.64506 -200.64506 -0.10596184 -0.054629822 -0.18411413 -0.079141576 -200.64506 0 1292000 -200.64506 -200.64506 -0.0075863975 -0.0054361954 -0.009639833 -0.007683164 -200.64506 0 1292100 -200.64506 -200.64506 -0.0025147402 -0.0016609401 -0.0025534479 -0.0033298326 -200.64506 0 1292200 -200.64506 -200.64506 -0.00035636335 -0.0007521477 -0.0010965578 0.00077961546 -200.64506 0 1292283 -200.64506 -200.64506 -5.5925314e-07 3.2763881e-05 -3.606777e-05 1.6261289e-06 -200.64506 0 Loop time of 7.79972 on 1 procs for 727 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.644793062 -200.645058741 -200.645058741 Force two-norm initial, final = 0.28647 9.24681e-07 Force max component initial, final = 0.200516 3.02708e-07 Final line search alpha, max atom move = 0.5 1.51354e-07 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1632 | 7.1632 | 7.1632 | 0.0 | 91.84 Neigh | 0.1727 | 0.1727 | 0.1727 | 0.0 | 2.21 Comm | 0.15343 | 0.15343 | 0.15343 | 0.0 | 1.97 Output | 0.00040293 | 0.00040293 | 0.00040293 | 0.0 | 0.01 Modify | 0.0014603 | 0.0014603 | 0.0014603 | 0.0 | 0.02 Other | | 0.3085 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73922 ave 73922 max 73922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73922 Ave neighs/atom = 637.259 Neighbor list builds = 60 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1292283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292283 -200.66855 -200.66855 -7.8960716 58.760079 -41.239873 -41.208421 -200.66855 0 1292300 -200.66882 -200.66882 0.66473498 1.5707588 2.6308289 -2.2073828 -200.66882 0 1292400 -200.66889 -200.66889 0.4687939 0.453791 0.82596088 0.12662984 -200.66889 0 1292500 -200.66889 -200.66889 -0.23390272 -0.3540312 -0.010382406 -0.33729454 -200.66889 0 1292600 -200.66889 -200.66889 0.2361677 0.030546979 0.2816881 0.39626804 -200.66889 0 1292700 -200.66889 -200.66889 0.18764651 0.27496726 0.12949709 0.15847517 -200.66889 0 1292800 -200.66889 -200.66889 -0.072795795 -0.087822444 -0.048923457 -0.081641485 -200.66889 0 1292900 -200.66889 -200.66889 0.014084181 0.030347079 0.027338619 -0.015433154 -200.66889 0 1293000 -200.66889 -200.66889 -0.0058030859 -0.0084012579 -0.0069809106 -0.0020270892 -200.66889 0 1293100 -200.66889 -200.66889 0.00073706655 0.0024488778 0.0044910474 -0.0047287255 -200.66889 0 1293200 -200.66889 -200.66889 0.0032183854 0.0033426589 0.0049196194 0.001392878 -200.66889 0 1293300 -200.66889 -200.66889 0.008515101 0.012489669 0.012310942 0.00074469269 -200.66889 0 1293400 -200.66889 -200.66889 -0.0083600473 -0.014733657 0.0027337691 -0.013080254 -200.66889 0 1293500 -200.66889 -200.66889 0.0014035566 0.0046393684 -0.00010885134 -0.00031984731 -200.66889 0 1293600 -200.66889 -200.66889 0.0003746505 -0.0022746425 -0.00064108745 0.0040396815 -200.66889 0 1293700 -200.66889 -200.66889 0.00016883577 0.00015046397 0.00019633748 0.00015970585 -200.66889 0 1293765 -200.66889 -200.66889 1.9456678e-06 2.5753504e-05 2.6318511e-05 -4.6235012e-05 -200.66889 0 Loop time of 15.5514 on 1 procs for 1482 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.668554585 -200.66889016 -200.66889016 Force two-norm initial, final = 0.336839 2.47147e-07 Force max component initial, final = 0.237945 1.87245e-07 Final line search alpha, max atom move = 1 1.87245e-07 Iterations, force evaluations = 1482 2964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.464 | 14.464 | 14.464 | 0.0 | 93.01 Neigh | 0.14916 | 0.14916 | 0.14916 | 0.0 | 0.96 Comm | 0.22635 | 0.22635 | 0.22635 | 0.0 | 1.46 Output | 0.00085592 | 0.00085592 | 0.00085592 | 0.0 | 0.01 Modify | 0.0030034 | 0.0030034 | 0.0030034 | 0.0 | 0.02 Other | | 0.7081 | | | 4.55 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: 74146 ave 74146 max 74146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74146 Ave neighs/atom = 639.19 Neighbor list builds = 52 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1293765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293765 -200.69149 -200.69149 -7.3849407 65.162131 -48.056268 -39.260686 -200.69149 0 1293800 -200.6918 -200.6918 0.26684887 3.8920815 -6.9959418 3.9044069 -200.6918 0 1293900 -200.69182 -200.69182 -1.1593426 -1.5294059 0.16436497 -2.1129869 -200.69182 0 1294000 -200.69182 -200.69182 -0.099314902 0.056708854 -0.24131758 -0.11333599 -200.69182 0 1294100 -200.69182 -200.69182 -0.070290508 0.016806705 -0.011982148 -0.21569608 -200.69182 0 1294200 -200.69182 -200.69182 -0.011162332 -0.016838132 -0.009648415 -0.007000448 -200.69182 0 1294300 -200.69182 -200.69182 0.02663308 0.034171662 0.026155933 0.019571647 -200.69182 0 1294400 -200.69182 -200.69182 -0.015344642 -0.03180687 -0.0049472956 -0.0092797591 -200.69182 0 1294500 -200.69182 -200.69182 -0.0073000222 -0.004209067 -0.011523037 -0.0061679622 -200.69182 0 1294600 -200.69182 -200.69182 -0.016015383 -0.01139081 -0.021279723 -0.015375615 -200.69182 0 1294700 -200.69182 -200.69182 -0.000356886 -0.00064660613 0.00043119775 -0.00085524961 -200.69182 0 1294800 -200.69182 -200.69182 8.0507229e-05 8.721408e-05 0.00034260608 -0.00018829848 -200.69182 0 1294900 -200.69182 -200.69182 -0.0013908911 -0.0014646681 -0.00131665 -0.001391355 -200.69182 0 1295000 -200.69182 -200.69182 0.00045652195 0.00062448649 0.00029376994 0.00045130941 -200.69182 0 1295100 -200.69182 -200.69182 -0.00023460339 -0.00043362497 -3.6108937e-05 -0.00023407627 -200.69182 0 1295171 -200.69182 -200.69182 -3.6736513e-06 1.8549848e-05 0.00033459284 -0.00036416364 -200.69182 0 Loop time of 14.8165 on 1 procs for 1406 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.69148779 -200.691824612 -200.691824612 Force two-norm initial, final = 0.365765 2.00829e-06 Force max component initial, final = 0.263854 1.47472e-06 Final line search alpha, max atom move = 1 1.47472e-06 Iterations, force evaluations = 1406 2811 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.642 | 13.642 | 13.642 | 0.0 | 92.07 Neigh | 0.27216 | 0.27216 | 0.27216 | 0.0 | 1.84 Comm | 0.23865 | 0.23865 | 0.23865 | 0.0 | 1.61 Output | 0.00081682 | 0.00081682 | 0.00081682 | 0.0 | 0.01 Modify | 0.011109 | 0.011109 | 0.011109 | 0.0 | 0.07 Other | | 0.6517 | | | 4.40 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: 74118 ave 74118 max 74118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74118 Ave neighs/atom = 638.948 Neighbor list builds = 78 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 : 1295171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295171 -200.71006 -200.71006 -6.2506632 66.822855 -53.590742 -31.984102 -200.71006 0 1295200 -200.7103 -200.7103 0.73889132 -0.58589376 0.16063426 2.6419335 -200.7103 0 1295300 -200.71032 -200.71032 0.14102394 0.25806463 0.074643629 0.09036357 -200.71032 0 1295400 -200.71032 -200.71032 -0.013520488 0.014390593 0.088819386 -0.14377144 -200.71032 0 1295500 -200.71032 -200.71032 0.017764027 0.081149969 -0.078840709 0.050982821 -200.71032 0 1295600 -200.71032 -200.71032 0.0065989957 0.025346022 0.015651015 -0.02120005 -200.71032 0 1295700 -200.71032 -200.71032 -0.041593344 -0.087983794 -0.040798254 0.0040020171 -200.71032 0 1295800 -200.71032 -200.71032 0.038797629 0.053069411 0.061622298 0.0017011781 -200.71032 0 1295900 -200.71032 -200.71032 0.0030175823 0.00060008449 0.0070445772 0.0014080852 -200.71032 0 1296000 -200.71032 -200.71032 -0.00089742216 -0.0081413789 0.0015782403 0.0038708721 -200.71032 0 1296100 -200.71032 -200.71032 0.00057781002 2.652733e-05 0.00025009405 0.0014568087 -200.71032 0 1296200 -200.71032 -200.71032 3.14512e-05 3.6689979e-05 8.9333143e-05 -3.1669522e-05 -200.71032 0 1296300 -200.71032 -200.71032 -4.194222e-09 -2.3327619e-08 1.9597466e-08 -8.8525133e-09 -200.71032 0 1296350 -200.71032 -200.71032 3.6871822e-08 1.0277875e-07 -7.6417124e-08 8.4253836e-08 -200.71032 0 Loop time of 12.3401 on 1 procs for 1179 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.710057506 -200.710319886 -200.710319886 Force two-norm initial, final = 0.371129 6.21595e-10 Force max component initial, final = 0.270564 4.15953e-10 Final line search alpha, max atom move = 1 4.15953e-10 Iterations, force evaluations = 1179 2358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.616 | 11.616 | 11.616 | 0.0 | 94.13 Neigh | 0.085586 | 0.085586 | 0.085586 | 0.0 | 0.69 Comm | 0.16066 | 0.16066 | 0.16066 | 0.0 | 1.30 Output | 0.00068951 | 0.00068951 | 0.00068951 | 0.0 | 0.01 Modify | 0.0024509 | 0.0024509 | 0.0024509 | 0.0 | 0.02 Other | | 0.4747 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74322 ave 74322 max 74322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74322 Ave neighs/atom = 640.707 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 : 1296350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296350 -200.72043 -200.72043 -3.3239633 64.71529 -57.055621 -17.631559 -200.72043 0 1296400 -200.72058 -200.72058 0.52467213 0.55180974 0.56983322 0.45237342 -200.72058 0 1296500 -200.72058 -200.72058 -0.13624255 -0.37004736 -0.31136165 0.27268137 -200.72058 0 1296600 -200.72058 -200.72058 0.035951658 -0.061401628 -0.023906373 0.19316298 -200.72058 0 1296700 -200.72058 -200.72058 0.19600115 0.12247326 -0.01480902 0.4803392 -200.72058 0 1296800 -200.72058 -200.72058 0.012391411 -0.12389779 0.19565261 -0.034580596 -200.72058 0 1296900 -200.72058 -200.72058 -0.013329892 -0.019782655 -0.0047378403 -0.015469181 -200.72058 0 1297000 -200.72058 -200.72058 -0.012248367 -0.02316387 -0.0037669017 -0.0098143279 -200.72058 0 1297100 -200.72058 -200.72058 0.00016002947 0.00049439637 -0.00020418539 0.00018987742 -200.72058 0 1297200 -200.72058 -200.72058 -0.0002542871 -0.00022050691 -0.0002807452 -0.00026160921 -200.72058 0 1297242 -200.72058 -200.72058 -0.00095195207 -0.0019853516 0.00057005769 -0.0014405623 -200.72058 0 Loop time of 9.37301 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 = -200.720429122 -200.720581377 -200.720581377 Force two-norm initial, final = 0.356841 1.04255e-05 Force max component initial, final = 0.262016 8.03471e-06 Final line search alpha, max atom move = 1 8.03471e-06 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7248 | 8.7248 | 8.7248 | 0.0 | 93.08 Neigh | 0.11887 | 0.11887 | 0.11887 | 0.0 | 1.27 Comm | 0.13084 | 0.13084 | 0.13084 | 0.0 | 1.40 Output | 0.00056791 | 0.00056791 | 0.00056791 | 0.0 | 0.01 Modify | 0.0018263 | 0.0018263 | 0.0018263 | 0.0 | 0.02 Other | | 0.3961 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74758 ave 74758 max 74758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74758 Ave neighs/atom = 644.466 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1297242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297242 -200.71898 -200.71898 0.80224275 57.792707 -58.376797 2.9908188 -200.71898 0 1297300 -200.71907 -200.71907 -0.013806936 -0.029900968 0.15163892 -0.16315876 -200.71907 0 1297400 -200.71907 -200.71907 -0.0068372525 0.07920459 0.016175054 -0.1158914 -200.71907 0 1297500 -200.71907 -200.71907 -0.079630095 -0.025408695 0.10088544 -0.31436703 -200.71907 0 1297600 -200.71907 -200.71907 0.025229609 0.011932597 0.079739682 -0.015983453 -200.71907 0 1297700 -200.71907 -200.71907 0.0011856583 0.0014344099 -0.0011311433 0.0032537083 -200.71907 0 1297800 -200.71907 -200.71907 0.0002492849 -0.001128446 0.0011310285 0.0007452722 -200.71907 0 1297900 -200.71907 -200.71907 1.386674e-05 -0.0001018645 8.5539587e-05 5.7925128e-05 -200.71907 0 1297948 -200.71907 -200.71907 -6.5735877e-09 1.2921285e-07 -9.0045752e-08 -5.8887858e-08 -200.71907 0 Loop time of 7.37324 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.718980216 -200.719074733 -200.719074733 Force two-norm initial, final = 0.33285 6.86301e-09 Force max component initial, final = 0.236348 1.68324e-09 Final line search alpha, max atom move = 0.5 8.41622e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9419 | 6.9419 | 6.9419 | 0.0 | 94.15 Neigh | 0.0038941 | 0.0038941 | 0.0038941 | 0.0 | 0.05 Comm | 0.10693 | 0.10693 | 0.10693 | 0.0 | 1.45 Output | 0.00039029 | 0.00039029 | 0.00039029 | 0.0 | 0.01 Modify | 0.0014348 | 0.0014348 | 0.0014348 | 0.0 | 0.02 Other | | 0.3187 | | | 4.32 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: 74726 ave 74726 max 74726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74726 Ave neighs/atom = 644.19 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 : 1297948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297948 -200.70287 -200.70287 5.2689036 45.549091 -57.741148 27.998768 -200.70287 0 1298000 -200.70306 -200.70306 -0.46935033 -1.2415112 0.4275373 -0.59407703 -200.70306 0 1298100 -200.70307 -200.70307 -0.21550214 0.0048489295 -0.24838379 -0.40297155 -200.70307 0 1298200 -200.70307 -200.70307 0.13546665 0.25451736 0.063855467 0.088027132 -200.70307 0 1298300 -200.70307 -200.70307 0.26162727 0.34493964 0.33122633 0.10871583 -200.70307 0 1298400 -200.70307 -200.70307 -0.15784753 -0.151725 -0.095263559 -0.22655402 -200.70307 0 1298500 -200.70307 -200.70307 -0.0040020857 0.011399875 0.0075755515 -0.030981683 -200.70307 0 1298600 -200.70307 -200.70307 0.02454593 0.031390505 0.012778735 0.029468549 -200.70307 0 1298700 -200.70307 -200.70307 -0.011526045 -0.012706947 -0.013064389 -0.0088067985 -200.70307 0 1298800 -200.70307 -200.70307 -4.7683933e-07 -5.3775298e-05 4.3406391e-05 8.9383892e-06 -200.70307 0 1298900 -200.70307 -200.70307 2.1449604e-08 9.1887912e-09 5.7314022e-08 -2.1540016e-09 -200.70307 0 1298901 -200.70307 -200.70307 2.1449604e-08 9.1887912e-09 5.7314022e-08 -2.1540016e-09 -200.70307 0 Loop time of 10.0535 on 1 procs for 953 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.702865031 -200.703070488 -200.703070488 Force two-norm initial, final = 0.319497 3.33232e-09 Force max component initial, final = 0.233776 8.24807e-10 Final line search alpha, max atom move = 0.5 4.12403e-10 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3392 | 9.3392 | 9.3392 | 0.0 | 92.90 Neigh | 0.158 | 0.158 | 0.158 | 0.0 | 1.57 Comm | 0.13991 | 0.13991 | 0.13991 | 0.0 | 1.39 Output | 0.00058484 | 0.00058484 | 0.00058484 | 0.0 | 0.01 Modify | 0.0019419 | 0.0019419 | 0.0019419 | 0.0 | 0.02 Other | | 0.4138 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74850 ave 74850 max 74850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74850 Ave neighs/atom = 645.259 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1298901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298901 -200.67067 -200.67067 10.726781 30.069135 -54.614811 56.72602 -200.67067 0 1299000 -200.67123 -200.67123 1.1884702 1.0775086 1.8892913 0.59861077 -200.67123 0 1299100 -200.67124 -200.67124 0.11598633 -0.42705302 0.16375795 0.61125407 -200.67124 0 1299200 -200.67124 -200.67124 0.062457707 -0.024048027 0.22881505 -0.017393906 -200.67124 0 1299300 -200.67124 -200.67124 0.16593334 0.2227744 0.14592481 0.12910079 -200.67124 0 1299400 -200.67124 -200.67124 -0.0006987032 0.001015043 -0.001402843 -0.0017083096 -200.67124 0 1299442 -200.67124 -200.67124 -0.0017153303 -0.0029161231 0.0006043387 -0.0028342063 -200.67124 0 Loop time of 5.90804 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 = -200.670671721 -200.671242764 -200.671242764 Force two-norm initial, final = 0.344449 1.72845e-05 Force max component initial, final = 0.229676 1.1806e-05 Final line search alpha, max atom move = 1 1.1806e-05 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3031 | 5.3031 | 5.3031 | 0.0 | 89.76 Neigh | 0.29455 | 0.29455 | 0.29455 | 0.0 | 4.99 Comm | 0.084875 | 0.084875 | 0.084875 | 0.0 | 1.44 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.00 Modify | 0.0011325 | 0.0011325 | 0.0011325 | 0.0 | 0.02 Other | | 0.2241 | | | 3.79 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: 74922 ave 74922 max 74922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74922 Ave neighs/atom = 645.879 Neighbor list builds = 92 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1299442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299442 -200.62278 -200.62278 15.9447 12.262154 -50.030053 85.601999 -200.62278 0 1299500 -200.62394 -200.62394 1.0687317 -1.8857474 0.34109963 4.7508428 -200.62394 0 1299600 -200.62396 -200.62396 -0.031797106 -0.068657149 -0.061840517 0.035106347 -200.62396 0 1299700 -200.62396 -200.62396 -0.10902643 -0.16503399 -0.14859165 -0.013453648 -200.62396 0 1299800 -200.62396 -200.62396 -0.36305588 -0.39395063 -0.34110701 -0.35411 -200.62396 0 1299900 -200.62396 -200.62396 0.0104655 0.0060420254 0.015909816 0.0094446594 -200.62396 0 1300000 -200.62396 -200.62396 0.0063768195 -0.0010823095 0.040715389 -0.020502621 -200.62396 0 1300100 -200.62396 -200.62396 0.0022399202 -0.0001152868 0.0046142534 0.002220794 -200.62396 0 1300159 -200.62396 -200.62396 3.0457051e-05 -2.7306981e-05 9.1361926e-05 2.7316207e-05 -200.62396 0 Loop time of 7.63749 on 1 procs for 717 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.622779519 -200.623962158 -200.623962158 Force two-norm initial, final = 0.410486 3.43202e-06 Force max component initial, final = 0.346622 6.95783e-07 Final line search alpha, max atom move = 0.5 3.47892e-07 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0546 | 7.0546 | 7.0546 | 0.0 | 92.37 Neigh | 0.1593 | 0.1593 | 0.1593 | 0.0 | 2.09 Comm | 0.10722 | 0.10722 | 0.10722 | 0.0 | 1.40 Output | 0.00040913 | 0.00040913 | 0.00040913 | 0.0 | 0.01 Modify | 0.0014966 | 0.0014966 | 0.0014966 | 0.0 | 0.02 Other | | 0.3145 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74942 ave 74942 max 74942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74942 Ave neighs/atom = 646.052 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 : 1300159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300159 -200.56133 -200.56133 20.668139 -5.8462011 -44.009627 111.86025 -200.56133 0 1300200 -200.56315 -200.56315 6.6525941 11.493752 2.3390836 6.1249463 -200.56315 0 1300300 -200.56325 -200.56325 0.17182396 -0.17124756 0.96566846 -0.27894901 -200.56325 0 1300400 -200.56325 -200.56325 -0.51054961 -0.88139675 -0.23951612 -0.41073595 -200.56325 0 1300500 -200.56326 -200.56326 0.078295364 0.12397226 -0.28518 0.39609383 -200.56326 0 1300600 -200.56326 -200.56326 0.10035885 0.12293482 0.11257384 0.065567897 -200.56326 0 1300700 -200.56326 -200.56326 -0.00019481202 -0.00054163619 -0.00041493047 0.00037213059 -200.56326 0 1300800 -200.56326 -200.56326 -3.1097035e-05 -1.0854075e-05 -2.4616039e-05 -5.782099e-05 -200.56326 0 1300872 -200.56326 -200.56326 3.2936532e-06 3.2927812e-06 3.2270875e-06 3.3610908e-06 -200.56326 0 Loop time of 7.75527 on 1 procs for 713 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.561334224 -200.563257008 -200.563257008 Force two-norm initial, final = 0.495664 9.08159e-08 Force max component initial, final = 0.453009 2.06659e-08 Final line search alpha, max atom move = 0.5 1.03329e-08 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0368 | 7.0368 | 7.0368 | 0.0 | 90.74 Neigh | 0.32286 | 0.32286 | 0.32286 | 0.0 | 4.16 Comm | 0.11317 | 0.11317 | 0.11317 | 0.0 | 1.46 Output | 0.00043035 | 0.00043035 | 0.00043035 | 0.0 | 0.01 Modify | 0.001441 | 0.001441 | 0.001441 | 0.0 | 0.02 Other | | 0.2805 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74906 ave 74906 max 74906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74906 Ave neighs/atom = 645.741 Neighbor list builds = 105 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 : 1300872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300872 -200.48978 -200.48978 24.19867 -22.496592 -37.835467 132.92807 -200.48978 0 1300900 -200.49204 -200.49204 10.595688 -2.1128443 21.66313 12.236778 -200.49204 0 1301000 -200.49238 -200.49238 -0.2778511 -1.1688535 -1.0876447 1.4229449 -200.49238 0 1301100 -200.49239 -200.49239 -0.43690041 -0.29477936 -0.55372857 -0.46219329 -200.49239 0 1301200 -200.49239 -200.49239 0.77653534 0.98801618 0.39802683 0.94356301 -200.49239 0 1301300 -200.49239 -200.49239 0.038251127 -0.061269926 0.089243969 0.086779337 -200.49239 0 1301400 -200.49239 -200.49239 -0.026781751 -0.041702997 -0.024740696 -0.013901561 -200.49239 0 1301500 -200.49239 -200.49239 0.025968097 0.026632698 0.012733112 0.038538482 -200.49239 0 1301600 -200.49239 -200.49239 0.00022775003 -0.00048053741 -0.00034998836 0.0015137759 -200.49239 0 1301700 -200.49239 -200.49239 -1.234305e-06 2.8621823e-05 -3.9472809e-08 -3.2285265e-05 -200.49239 0 1301800 -200.49239 -200.49239 2.3828059e-08 -1.4241223e-07 -4.5243683e-07 6.6633324e-07 -200.49239 0 1301890 -200.49239 -200.49239 2.8224047e-09 2.1500466e-09 5.5881877e-09 7.2897959e-10 -200.49239 0 Loop time of 10.9274 on 1 procs for 1018 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.489776902 -200.492389716 -200.492389716 Force two-norm initial, final = 0.577059 3.38878e-11 Force max component initial, final = 0.538427 2.26425e-11 Final line search alpha, max atom move = 1 2.26425e-11 Iterations, force evaluations = 1018 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9049 | 9.9049 | 9.9049 | 0.0 | 90.64 Neigh | 0.34564 | 0.34564 | 0.34564 | 0.0 | 3.16 Comm | 0.2288 | 0.2288 | 0.2288 | 0.0 | 2.09 Output | 0.00062823 | 0.00062823 | 0.00062823 | 0.0 | 0.01 Modify | 0.0021129 | 0.0021129 | 0.0021129 | 0.0 | 0.02 Other | | 0.4453 | | | 4.07 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: 74874 ave 74874 max 74874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74874 Ave neighs/atom = 645.466 Neighbor list builds = 112 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 : 1301890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301890 -200.41217 -200.41217 26.557707 -36.079282 -31.577958 147.33036 -200.41217 0 1301900 -200.41454 -200.41454 3.1879054 6.3707169 2.8925607 0.30043854 -200.41454 0 1302000 -200.41524 -200.41524 0.56089703 1.2674397 -0.39088905 0.8061404 -200.41524 0 1302100 -200.41526 -200.41526 0.1085847 0.0056240518 -0.026518741 0.34664879 -200.41526 0 1302200 -200.41526 -200.41526 -0.3560284 -0.71852486 -0.1164478 -0.23311253 -200.41526 0 1302300 -200.41526 -200.41526 -0.10540254 -0.21136497 -0.073295526 -0.031547129 -200.41526 0 1302400 -200.41526 -200.41526 0.035111183 0.0018747939 0.032000442 0.071458314 -200.41526 0 1302500 -200.41526 -200.41526 0.0068326852 0.0090889802 0.00087965423 0.010529421 -200.41526 0 1302600 -200.41526 -200.41526 4.6039496e-06 1.2233509e-05 2.3242585e-05 -2.1664245e-05 -200.41526 0 1302614 -200.41526 -200.41526 2.6316491e-05 -7.4151806e-06 1.0282514e-05 7.6082139e-05 -200.41526 0 Loop time of 7.82624 on 1 procs for 724 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.412167751 -200.415262999 -200.415262999 Force two-norm initial, final = 0.638468 4.47259e-07 Force max component initial, final = 0.596895 3.08154e-07 Final line search alpha, max atom move = 1 3.08154e-07 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0814 | 7.0814 | 7.0814 | 0.0 | 90.48 Neigh | 0.32845 | 0.32845 | 0.32845 | 0.0 | 4.20 Comm | 0.11309 | 0.11309 | 0.11309 | 0.0 | 1.45 Output | 0.0004859 | 0.0004859 | 0.0004859 | 0.0 | 0.01 Modify | 0.0014749 | 0.0014749 | 0.0014749 | 0.0 | 0.02 Other | | 0.3014 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74822 ave 74822 max 74822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74822 Ave neighs/atom = 645.017 Neighbor list builds = 93 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 : 1302614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302614 -200.33256 -200.33256 27.610037 -46.029781 -25.85702 154.71691 -200.33256 0 1302700 -200.33573 -200.33573 -1.487849 -1.5179401 -0.80829366 -2.1373133 -200.33573 0 1302800 -200.33584 -200.33584 -0.050834661 -0.035705405 0.20739283 -0.32419141 -200.33584 0 1302900 -200.33585 -200.33585 0.051443491 0.072394491 0.058353194 0.023582788 -200.33585 0 1303000 -200.33585 -200.33585 -0.047704982 -0.043625467 0.022437895 -0.12192737 -200.33585 0 1303100 -200.33585 -200.33585 -0.00027773312 -0.00069746546 -4.464949e-05 -9.1084409e-05 -200.33585 0 1303192 -200.33585 -200.33585 0.00014340976 -0.00092511912 0.00054566225 0.00080968614 -200.33585 0 Loop time of 6.37797 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 = -200.332559284 -200.335846037 -200.335846037 Force two-norm initial, final = 0.673443 6.61922e-06 Force max component initial, final = 0.626979 3.75098e-06 Final line search alpha, max atom move = 1 3.75098e-06 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6675 | 5.6675 | 5.6675 | 0.0 | 88.86 Neigh | 0.33939 | 0.33939 | 0.33939 | 0.0 | 5.32 Comm | 0.14158 | 0.14158 | 0.14158 | 0.0 | 2.22 Output | 0.00028968 | 0.00028968 | 0.00028968 | 0.0 | 0.00 Modify | 0.0011714 | 0.0011714 | 0.0011714 | 0.0 | 0.02 Other | | 0.228 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74974 ave 74974 max 74974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74974 Ave neighs/atom = 646.328 Neighbor list builds = 116 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 : 1303192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303192 -200.25461 -200.25461 27.46132 -51.458289 -20.470424 154.31267 -200.25461 0 1303200 -200.25703 -200.25703 6.8488713 -18.694506 30.374343 8.866777 -200.25703 0 1303300 -200.25774 -200.25774 -1.5579933 -1.2332807 -0.95856955 -2.4821297 -200.25774 0 1303400 -200.25778 -200.25778 0.19747179 0.1775152 0.32560398 0.089296177 -200.25778 0 1303500 -200.25778 -200.25778 0.31068854 0.13737372 0.33656393 0.45812798 -200.25778 0 1303600 -200.25778 -200.25778 0.057711225 0.072285753 0.035164914 0.065683007 -200.25778 0 1303700 -200.25778 -200.25778 -0.0098918403 -0.024264195 -0.032114022 0.026702696 -200.25778 0 1303800 -200.25778 -200.25778 0.15053884 0.081641914 0.090476974 0.27949763 -200.25778 0 1303900 -200.25778 -200.25778 -0.0048810429 -0.0054660669 -0.0032590419 -0.00591802 -200.25778 0 1304000 -200.25778 -200.25778 0.0085462586 0.011836711 0.011313516 0.002488549 -200.25778 0 1304100 -200.25778 -200.25778 5.2788772e-06 6.8953432e-06 6.7911867e-06 2.1501017e-06 -200.25778 0 1304189 -200.25778 -200.25778 -4.8819958e-06 -5.3062687e-06 -5.4402603e-06 -3.8994584e-06 -200.25778 0 Loop time of 10.7014 on 1 procs for 997 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.254612255 -200.257784591 -200.257784591 Force two-norm initial, final = 0.675252 3.4661e-08 Force max component initial, final = 0.625511 2.20577e-08 Final line search alpha, max atom move = 1 2.20577e-08 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8343 | 9.8343 | 9.8343 | 0.0 | 91.90 Neigh | 0.27706 | 0.27706 | 0.27706 | 0.0 | 2.59 Comm | 0.16885 | 0.16885 | 0.16885 | 0.0 | 1.58 Output | 0.00057411 | 0.00057411 | 0.00057411 | 0.0 | 0.01 Modify | 0.0020695 | 0.0020695 | 0.0020695 | 0.0 | 0.02 Other | | 0.4185 | | | 3.91 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: 74926 ave 74926 max 74926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74926 Ave neighs/atom = 645.914 Neighbor list builds = 106 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 : 1304189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304189 -200.26751 -200.26751 -3.1181119 0.67970252 8.3928448 -18.426883 -200.26751 0 1304200 -200.26754 -200.26754 3.7385364 8.0823932 1.7531893 1.3800267 -200.26754 0 1304300 -200.26755 -200.26755 -0.087750624 1.0222551 -0.3364354 -0.94907153 -200.26755 0 1304400 -200.26755 -200.26755 -0.17850182 -0.41316582 -0.2139175 0.091577873 -200.26755 0 1304500 -200.26755 -200.26755 -0.038409237 -0.17703575 -0.10402157 0.16582961 -200.26755 0 1304600 -200.26755 -200.26755 0.0015162219 -0.011990123 0.0062991228 0.010239666 -200.26755 0 1304700 -200.26755 -200.26755 6.4790351e-05 -9.5152422e-05 0.00043805944 -0.00014853596 -200.26755 0 1304800 -200.26755 -200.26755 -8.6935334e-05 -6.8244335e-05 0.00014776968 -0.00034033135 -200.26755 0 1304900 -200.26755 -200.26755 1.6737663e-06 1.6807736e-06 1.6738001e-06 1.6667253e-06 -200.26755 0 1305000 -200.26755 -200.26755 2.3804054e-08 2.6718278e-08 2.3885857e-08 2.0808026e-08 -200.26755 0 1305100 -200.26755 -200.26755 -8.2406522e-10 -1.1022256e-09 -6.8504409e-10 -6.8492595e-10 -200.26755 0 1305121 -200.26755 -200.26755 -4.2766943e-11 -6.5003575e-11 2.3534098e-10 -2.9863824e-10 -200.26755 0 Loop time of 9.80608 on 1 procs for 932 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.267505977 -200.267554157 -200.267554157 Force two-norm initial, final = 0.0833941 3.02386e-12 Force max component initial, final = 0.0747148 1.21091e-12 Final line search alpha, max atom move = 1 1.21091e-12 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0872 | 9.0872 | 9.0872 | 0.0 | 92.67 Neigh | 0.12242 | 0.12242 | 0.12242 | 0.0 | 1.25 Comm | 0.15946 | 0.15946 | 0.15946 | 0.0 | 1.63 Output | 0.00060225 | 0.00060225 | 0.00060225 | 0.0 | 0.01 Modify | 0.0019183 | 0.0019183 | 0.0019183 | 0.0 | 0.02 Other | | 0.4345 | | | 4.43 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: 74974 ave 74974 max 74974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74974 Ave neighs/atom = 646.328 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 : 1305121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305121 -200.1921 -200.1921 25.751416 -53.64898 -14.645247 145.54848 -200.1921 0 1305200 -200.19481 -200.19481 1.5548134 6.7233819 -0.01967648 -2.0392652 -200.19481 0 1305300 -200.19485 -200.19485 0.026485632 -0.083222691 0.014304154 0.14837543 -200.19485 0 1305400 -200.19485 -200.19485 -0.22935798 0.037667816 -0.10738687 -0.6183549 -200.19485 0 1305500 -200.19485 -200.19485 -0.0092695042 0.1436165 -0.077947744 -0.093477271 -200.19485 0 1305577 -200.19485 -200.19485 -0.00028411038 -0.0019579675 0.00053127508 0.00057436126 -200.19485 0 Loop time of 5.00991 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 = -200.192098917 -200.194853036 -200.194853036 Force two-norm initial, final = 0.641532 1.01754e-05 Force max component initial, final = 0.59013 7.94285e-06 Final line search alpha, max atom move = 1 7.94285e-06 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4771 | 4.4771 | 4.4771 | 0.0 | 89.36 Neigh | 0.25546 | 0.25546 | 0.25546 | 0.0 | 5.10 Comm | 0.10005 | 0.10005 | 0.10005 | 0.0 | 2.00 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.00 Modify | 0.00090075 | 0.00090075 | 0.00090075 | 0.0 | 0.02 Other | | 0.1762 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74874 ave 74874 max 74874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74874 Ave neighs/atom = 645.466 Neighbor list builds = 87 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 : 1305577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305577 -200.12655 -200.12655 23.44068 -51.910208 -11.117631 133.34988 -200.12655 0 1305600 -200.12857 -200.12857 -15.278536 -19.224689 -19.899924 -6.7109964 -200.12857 0 1305700 -200.1288 -200.1288 -0.1472746 -0.54381495 0.034306548 0.067684614 -200.1288 0 1305800 -200.12881 -200.12881 -0.084944662 -0.073937108 -0.14813858 -0.032758301 -200.12881 0 1305900 -200.12881 -200.12881 -0.0069762542 -0.0059219855 -0.013567984 -0.0014387935 -200.12881 0 1306000 -200.12881 -200.12881 -0.00079467873 -0.0042258316 0.0032770946 -0.0014352991 -200.12881 0 1306100 -200.12881 -200.12881 0.00038218098 -0.0043636652 0.0020178861 0.003492322 -200.12881 0 1306200 -200.12881 -200.12881 0.0025683646 0.003245188 0.0028679826 0.0015919231 -200.12881 0 1306300 -200.12881 -200.12881 0.017694319 0.028116455 0.016843656 0.0081228475 -200.12881 0 1306400 -200.12881 -200.12881 -0.0010520198 0.00045452573 -0.0022887811 -0.001321804 -200.12881 0 1306500 -200.12881 -200.12881 -0.00055953721 -0.00014516742 -0.00019997399 -0.0013334702 -200.12881 0 1306542 -200.12881 -200.12881 0.0013300928 0.00084584156 0.00039471247 0.0027497243 -200.12881 0 Loop time of 10.2391 on 1 procs for 965 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.126547305 -200.128813233 -200.128813233 Force two-norm initial, final = 0.590894 1.18307e-05 Force max component initial, final = 0.540816 1.11499e-05 Final line search alpha, max atom move = 1 1.11499e-05 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4153 | 9.4153 | 9.4153 | 0.0 | 91.95 Neigh | 0.22636 | 0.22636 | 0.22636 | 0.0 | 2.21 Comm | 0.17722 | 0.17722 | 0.17722 | 0.0 | 1.73 Output | 0.00059056 | 0.00059056 | 0.00059056 | 0.0 | 0.01 Modify | 0.010262 | 0.010262 | 0.010262 | 0.0 | 0.10 Other | | 0.4094 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74790 ave 74790 max 74790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74790 Ave neighs/atom = 644.741 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 : 1306542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306542 -200.06968 -200.06968 20.443607 -47.393752 -8.2233966 116.94797 -200.06968 0 1306600 -200.07131 -200.07131 -0.13367056 -6.9204496 0.33484969 6.1845883 -200.07131 0 1306700 -200.07139 -200.07139 -0.31212991 -0.41660982 -0.12129378 -0.39848613 -200.07139 0 1306800 -200.07139 -200.07139 -0.099265617 0.17543883 0.012111621 -0.48534731 -200.07139 0 1306900 -200.07139 -200.07139 -0.17814228 -0.29458875 -0.076912484 -0.16292561 -200.07139 0 1307000 -200.07139 -200.07139 -0.063341331 -0.090078296 -0.15434013 0.054394438 -200.07139 0 1307100 -200.07139 -200.07139 -0.0062200986 -0.0087774279 -0.0061674853 -0.0037153825 -200.07139 0 1307200 -200.07139 -200.07139 -0.0035418955 -0.0033928234 -0.010997216 0.0037643533 -200.07139 0 1307300 -200.07139 -200.07139 0.00015744949 -9.5325337e-05 -0.00013086949 0.00069854329 -200.07139 0 1307400 -200.07139 -200.07139 2.7464509e-09 -6.5088693e-07 -5.623606e-07 1.2214869e-06 -200.07139 0 1307415 -200.07139 -200.07139 -2.2215266e-07 -2.1584984e-07 -2.2118729e-07 -2.2942084e-07 -200.07139 0 Loop time of 9.37302 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 = -200.069676455 -200.07138857 -200.07138857 Force two-norm initial, final = 0.520529 1.60494e-09 Force max component initial, final = 0.474414 9.30541e-10 Final line search alpha, max atom move = 1 9.30541e-10 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4626 | 8.4626 | 8.4626 | 0.0 | 90.29 Neigh | 0.30626 | 0.30626 | 0.30626 | 0.0 | 3.27 Comm | 0.16236 | 0.16236 | 0.16236 | 0.0 | 1.73 Output | 0.00053 | 0.00053 | 0.00053 | 0.0 | 0.01 Modify | 0.0018082 | 0.0018082 | 0.0018082 | 0.0 | 0.02 Other | | 0.4395 | | | 4.69 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: 74750 ave 74750 max 74750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74750 Ave neighs/atom = 644.397 Neighbor list builds = 104 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 : 1307415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307415 -200.02286 -200.02286 16.853739 -40.173254 -5.8351251 96.569597 -200.02286 0 1307500 -200.02401 -200.02401 3.1596587 5.2792941 0.42364731 3.7760347 -200.02401 0 1307600 -200.02402 -200.02402 0.20607794 0.42019856 0.47969823 -0.28166296 -200.02402 0 1307700 -200.02403 -200.02403 0.12919548 0.046562315 0.044373853 0.29665027 -200.02403 0 1307800 -200.02403 -200.02403 0.017371527 0.00033946721 0.065230402 -0.013455287 -200.02403 0 1307900 -200.02403 -200.02403 -0.044575441 -0.044225787 -0.082892424 -0.0066081135 -200.02403 0 1308000 -200.02403 -200.02403 -0.0017801322 0.0010114817 -0.00095756091 -0.0053943174 -200.02403 0 1308100 -200.02403 -200.02403 -0.00050153881 -0.00075447013 0.002804013 -0.0035541593 -200.02403 0 1308200 -200.02403 -200.02403 5.1937996e-07 7.4725177e-07 2.6817916e-07 5.4270896e-07 -200.02403 0 1308274 -200.02403 -200.02403 3.1728304e-08 -2.5294588e-09 6.3772764e-08 3.3941607e-08 -200.02403 0 Loop time of 9.09731 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 = -200.022863095 -200.024026422 -200.024026422 Force two-norm initial, final = 0.431236 3.79576e-10 Force max component initial, final = 0.391834 2.58793e-10 Final line search alpha, max atom move = 1 2.58793e-10 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3247 | 8.3247 | 8.3247 | 0.0 | 91.51 Neigh | 0.19692 | 0.19692 | 0.19692 | 0.0 | 2.16 Comm | 0.1875 | 0.1875 | 0.1875 | 0.0 | 2.06 Output | 0.00047159 | 0.00047159 | 0.00047159 | 0.0 | 0.01 Modify | 0.0017111 | 0.0017111 | 0.0017111 | 0.0 | 0.02 Other | | 0.386 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74694 ave 74694 max 74694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74694 Ave neighs/atom = 643.914 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 : 1308274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308274 -199.98708 -199.98708 13.009745 -31.279395 -3.928296 74.236927 -199.98708 0 1308300 -199.98767 -199.98767 -1.781962 -0.6933656 -1.865999 -2.7865214 -199.98767 0 1308400 -199.98775 -199.98775 -0.37998929 1.888615 -3.3574515 0.32886862 -199.98775 0 1308500 -199.98777 -199.98777 0.13945944 0.038858222 0.2697032 0.10981689 -199.98777 0 1308600 -199.98777 -199.98777 -0.26412614 -0.27894862 -0.46814071 -0.045289095 -199.98777 0 1308700 -199.98777 -199.98777 0.018139389 0.0051250705 -0.032302377 0.081595473 -199.98777 0 1308800 -199.98777 -199.98777 0.012909789 0.052444397 -0.0012566961 -0.012458335 -199.98777 0 1308900 -199.98777 -199.98777 -0.015221072 0.00028458634 -0.018418063 -0.02752974 -199.98777 0 1309000 -199.98777 -199.98777 0.061683646 0.061169362 0.075932207 0.047949367 -199.98777 0 1309100 -199.98777 -199.98777 0.01608592 0.011049049 0.02125988 0.01594883 -199.98777 0 1309200 -199.98777 -199.98777 -0.0016010301 0.0028043183 0.0016446799 -0.0092520885 -199.98777 0 1309300 -199.98777 -199.98777 -0.0025882935 -0.0064874459 -0.0041096733 0.0028322388 -199.98777 0 1309400 -199.98777 -199.98777 -0.0031590156 -0.0054453833 -0.0020331994 -0.0019984641 -199.98777 0 1309500 -199.98777 -199.98777 -0.00023969055 -0.00015317587 -2.8867746e-05 -0.00053702802 -199.98777 0 1309520 -199.98777 -199.98777 0.0042828166 0.0069471703 0.0048538859 0.0010473935 -199.98777 0 Loop time of 13.1607 on 1 procs for 1246 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -199.987083859 -199.987765981 -199.987765981 Force two-norm initial, final = 0.332019 3.46952e-05 Force max component initial, final = 0.301275 2.82014e-05 Final line search alpha, max atom move = 1 2.82014e-05 Iterations, force evaluations = 1246 2492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.226 | 12.226 | 12.226 | 0.0 | 92.90 Neigh | 0.20305 | 0.20305 | 0.20305 | 0.0 | 1.54 Comm | 0.21014 | 0.21014 | 0.21014 | 0.0 | 1.60 Output | 0.00076294 | 0.00076294 | 0.00076294 | 0.0 | 0.01 Modify | 0.0025389 | 0.0025389 | 0.0025389 | 0.0 | 0.02 Other | | 0.5184 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74642 ave 74642 max 74642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74642 Ave neighs/atom = 643.466 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 : 1309520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309520 -199.963 -199.963 8.6387078 -21.536647 -2.5280255 49.980796 -199.963 0 1309600 -199.9633 -199.9633 -1.3948388 -3.1345635 -0.444816 -0.60513696 -199.9633 0 1309700 -199.96331 -199.96331 0.085169748 0.47194424 0.18293005 -0.39936504 -199.96331 0 1309800 -199.96331 -199.96331 -0.072042648 -0.021610895 0.064637176 -0.25915422 -199.96331 0 1309900 -199.96331 -199.96331 0.027155782 0.07752877 0.0035554635 0.00038311282 -199.96331 0 1310000 -199.96331 -199.96331 0.0099148322 0.0059868963 -0.0073126622 0.031070263 -199.96331 0 1310100 -199.96331 -199.96331 -0.047187495 -0.0585016 -0.058283538 -0.024777348 -199.96331 0 1310200 -199.96331 -199.96331 -0.0064982665 -0.013668151 -0.012359287 0.0065326381 -199.96331 0 1310300 -199.96331 -199.96331 0.00011066046 0.0034434752 -0.00014522598 -0.0029662678 -199.96331 0 1310329 -199.96331 -199.96331 0.00044044507 0.0029541447 -3.1917906e-05 -0.0016008916 -199.96331 0 Loop time of 8.64547 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 = -199.962996784 -199.963309075 -199.963309075 Force two-norm initial, final = 0.224311 1.44571e-05 Force max component initial, final = 0.202865 1.19927e-05 Final line search alpha, max atom move = 1 1.19927e-05 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9609 | 7.9609 | 7.9609 | 0.0 | 92.08 Neigh | 0.21356 | 0.21356 | 0.21356 | 0.0 | 2.47 Comm | 0.15218 | 0.15218 | 0.15218 | 0.0 | 1.76 Output | 0.00049424 | 0.00049424 | 0.00049424 | 0.0 | 0.01 Modify | 0.0016699 | 0.0016699 | 0.0016699 | 0.0 | 0.02 Other | | 0.3167 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74646 ave 74646 max 74646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74646 Ave neighs/atom = 643.5 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 : 1310329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310329 -199.95101 -199.95101 4.4095709 -10.72441 -0.99584713 24.94897 -199.95101 0 1310400 -199.95109 -199.95109 0.066052243 0.11984713 0.084937962 -0.0066283592 -199.95109 0 1310500 -199.95109 -199.95109 -0.079289203 -0.16649509 -0.17922127 0.10784875 -199.95109 0 1310600 -199.95109 -199.95109 -0.049543404 -0.0016276276 -0.036028738 -0.11097385 -199.95109 0 1310700 -199.95109 -199.95109 0.012235926 0.15023409 -0.00046144236 -0.11306487 -199.95109 0 1310800 -199.95109 -199.95109 0.011654842 -0.0045006539 0.053808972 -0.014343791 -199.95109 0 1310900 -199.95109 -199.95109 0.011516577 0.012987343 -0.010150499 0.031712886 -199.95109 0 1311000 -199.95109 -199.95109 0.013644559 0.015873285 0.017587352 0.0074730403 -199.95109 0 1311100 -199.95109 -199.95109 -0.00031015737 -0.00055063413 0.0015779355 -0.0019577735 -199.95109 0 1311200 -199.95109 -199.95109 0.00058001527 0.0021574527 0.00086097472 -0.0012783816 -199.95109 0 1311300 -199.95109 -199.95109 -0.00017631364 5.8648221e-05 -0.00014139475 -0.00044619439 -199.95109 0 1311400 -199.95109 -199.95109 -2.9253301e-05 -0.00077539866 0.0007690036 -8.1364835e-05 -199.95109 0 1311500 -199.95109 -199.95109 -3.4966983e-07 1.3336305e-06 -3.470967e-06 1.088327e-06 -199.95109 0 1311600 -199.95109 -199.95109 2.4458114e-09 4.2006569e-09 2.1665116e-08 -1.8528339e-08 -199.95109 0 1311603 -199.95109 -199.95109 3.6637156e-10 -2.7447325e-09 2.5726961e-09 1.2711511e-09 -199.95109 0 Loop time of 13.2237 on 1 procs for 1274 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -199.951006374 -199.951088648 -199.951088648 Force two-norm initial, final = 0.111979 2.71921e-11 Force max component initial, final = 0.101274 1.11426e-11 Final line search alpha, max atom move = 1 1.11426e-11 Iterations, force evaluations = 1274 2548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.428 | 12.428 | 12.428 | 0.0 | 93.98 Neigh | 0.055164 | 0.055164 | 0.055164 | 0.0 | 0.42 Comm | 0.21875 | 0.21875 | 0.21875 | 0.0 | 1.65 Output | 0.00077605 | 0.00077605 | 0.00077605 | 0.0 | 0.01 Modify | 0.0025902 | 0.0025902 | 0.0025902 | 0.0 | 0.02 Other | | 0.5185 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74590 ave 74590 max 74590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74590 Ave neighs/atom = 643.017 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 : 1311603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311603 -199.95131 -199.95131 -0.073318036 0.11088079 0.01217298 -0.34300788 -199.95131 0 1311700 -199.95131 -199.95131 -0.26182543 -0.18647181 -0.42134697 -0.17765752 -199.95131 0 1311800 -199.95131 -199.95131 0.024572098 -0.024916844 -0.052385554 0.15101869 -199.95131 0 1311900 -199.95131 -199.95131 -0.065878944 -0.054053476 -0.022372375 -0.12121098 -199.95131 0 1312000 -199.95131 -199.95131 -0.038736361 -0.015078533 -0.074010427 -0.027120123 -199.95131 0 1312100 -199.95131 -199.95131 -0.083820833 -0.092618746 -0.067813691 -0.091030062 -199.95131 0 1312200 -199.95131 -199.95131 -0.00010268555 0.0040696637 0.0037753513 -0.0081530716 -199.95131 0 1312300 -199.95131 -199.95131 0.00039974774 -0.00017373607 -0.0011857273 0.0025587066 -199.95131 0 1312386 -199.95131 -199.95131 0.00099166225 1.5924708e-05 0.0016569823 0.0013020797 -199.95131 0 Loop time of 8.15798 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 = -199.951305987 -199.951311859 -199.951311859 Force two-norm initial, final = 0.00545999 8.87917e-06 Force max component initial, final = 0.00197624 6.72645e-06 Final line search alpha, max atom move = 1 6.72645e-06 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6622 | 7.6622 | 7.6622 | 0.0 | 93.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12388 | 0.12388 | 0.12388 | 0.0 | 1.52 Output | 0.00044179 | 0.00044179 | 0.00044179 | 0.0 | 0.01 Modify | 0.0016131 | 0.0016131 | 0.0016131 | 0.0 | 0.02 Other | | 0.3699 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74622 ave 74622 max 74622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74622 Ave neighs/atom = 643.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1312386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312386 -199.9639 -199.9639 -4.4271804 10.969529 1.3044019 -25.555472 -199.9639 0 1312400 -199.96396 -199.96396 1.4889494 1.9948393 0.0024578858 2.469551 -199.96396 0 1312500 -199.96398 -199.96398 -0.19079942 0.051640532 0.045687517 -0.66972632 -199.96398 0 1312600 -199.96399 -199.96399 0.022750708 -0.063336131 0.069513319 0.062074935 -199.96399 0 1312700 -199.96399 -199.96399 0.050433793 0.18229117 -0.0098895727 -0.021100219 -199.96399 0 1312800 -199.96399 -199.96399 0.010616763 0.0058090726 0.015462732 0.010578484 -199.96399 0 1312900 -199.96399 -199.96399 -5.1235777e-05 -0.00018938895 -0.00046305391 0.00049873553 -199.96399 0 1313000 -199.96399 -199.96399 5.2344861e-05 -2.2220476e-05 -0.00011210301 0.00029135807 -199.96399 0 1313100 -199.96399 -199.96399 2.4745645e-05 6.1943243e-06 8.1480748e-06 5.9894537e-05 -199.96399 0 1313181 -199.96399 -199.96399 2.3868476e-07 -1.9398719e-07 3.9132265e-07 5.1871884e-07 -199.96399 0 Loop time of 8.36319 on 1 procs for 795 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -199.963897985 -199.963985216 -199.963985216 Force two-norm initial, final = 0.114711 3.58046e-09 Force max component initial, final = 0.103741 2.10577e-09 Final line search alpha, max atom move = 1 2.10577e-09 Iterations, force evaluations = 795 1589 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.773 | 7.773 | 7.773 | 0.0 | 92.94 Neigh | 0.098182 | 0.098182 | 0.098182 | 0.0 | 1.17 Comm | 0.15398 | 0.15398 | 0.15398 | 0.0 | 1.84 Output | 0.00045896 | 0.00045896 | 0.00045896 | 0.0 | 0.01 Modify | 0.0016122 | 0.0016122 | 0.0016122 | 0.0 | 0.02 Other | | 0.3359 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74622 ave 74622 max 74622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74622 Ave neighs/atom = 643.293 Neighbor list builds = 38 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 : 1313181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313181 -199.98857 -199.98857 -8.6023483 21.165912 2.7947917 -49.767749 -199.98857 0 1313200 -199.9888 -199.9888 -3.3291682 -2.6748872 -0.18993036 -7.1226871 -199.9888 0 1313300 -199.98887 -199.98887 0.61918875 -0.81005068 0.33901717 2.3285998 -199.98887 0 1313400 -199.98888 -199.98888 0.15032208 1.5297965 -0.79839901 -0.28043128 -199.98888 0 1313500 -199.98888 -199.98888 -0.0013703957 -0.18863757 0.13371764 0.050808752 -199.98888 0 1313600 -199.98888 -199.98888 0.046262272 0.081697806 0.066567763 -0.0094787532 -199.98888 0 1313700 -199.98888 -199.98888 -0.048721099 0.0044549007 -0.027467169 -0.12315103 -199.98888 0 1313800 -199.98888 -199.98888 0.014204494 0.01803086 0.022066855 0.0025157678 -199.98888 0 1313900 -199.98888 -199.98888 -0.00071070489 -0.0047251274 -0.00020615993 0.0027991727 -199.98888 0 1314000 -199.98888 -199.98888 -0.02770011 -0.012402586 -0.04199235 -0.028705395 -199.98888 0 1314100 -199.98888 -199.98888 0.0035873914 0.0039949805 0.0039732069 0.0027939866 -199.98888 0 1314200 -199.98888 -199.98888 0.0012691033 0.00094083218 0.0013257369 0.0015407407 -199.98888 0 1314300 -199.98888 -199.98888 8.0833802e-05 0.00013240838 0.00028114012 -0.00017104709 -199.98888 0 1314391 -199.98888 -199.98888 -3.0094546e-05 -2.8126069e-05 -1.1174319e-05 -5.098325e-05 -199.98888 0 Loop time of 13.1565 on 1 procs for 1210 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -199.988567322 -199.988884956 -199.988884956 Force two-norm initial, final = 0.222967 1.00778e-06 Force max component initial, final = 0.20202 2.39421e-07 Final line search alpha, max atom move = 1 2.39421e-07 Iterations, force evaluations = 1210 2420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.876 | 11.876 | 11.876 | 0.0 | 90.26 Neigh | 0.50192 | 0.50192 | 0.50192 | 0.0 | 3.81 Comm | 0.22355 | 0.22355 | 0.22355 | 0.0 | 1.70 Output | 0.00069714 | 0.00069714 | 0.00069714 | 0.0 | 0.01 Modify | 0.0024853 | 0.0024853 | 0.0024853 | 0.0 | 0.02 Other | | 0.5522 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74638 ave 74638 max 74638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74638 Ave neighs/atom = 643.431 Neighbor list builds = 166 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1314391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314391 -200.0249 -200.0249 -12.762167 30.43524 3.9941414 -72.715883 -200.0249 0 1314400 -200.02544 -200.02544 -4.0539574 -6.0445306 0.20467409 -6.3220157 -200.02544 0 1314500 -200.02558 -200.02558 0.37317494 0.59994278 -0.16247836 0.68206039 -200.02558 0 1314600 -200.02558 -200.02558 -0.025028173 0.13488412 -0.22298513 0.013016495 -200.02558 0 1314700 -200.02558 -200.02558 0.1767177 0.28552913 0.13230017 0.11232381 -200.02558 0 1314800 -200.02558 -200.02558 -0.0043608452 -0.041198178 -0.035626455 0.063742097 -200.02558 0 1314900 -200.02558 -200.02558 -0.067686504 -0.051635162 -0.06744139 -0.083982961 -200.02558 0 1315000 -200.02558 -200.02558 -0.043358773 -0.017089132 -0.036438543 -0.076548644 -200.02558 0 1315100 -200.02558 -200.02558 0.0061246923 0.012339 0.026716961 -0.020681884 -200.02558 0 1315200 -200.02558 -200.02558 0.0084583727 0.016861478 0.0057249278 0.0027887124 -200.02558 0 1315300 -200.02558 -200.02558 -0.00033035402 -0.00040499153 -0.00029767735 -0.00028839318 -200.02558 0 1315323 -200.02558 -200.02558 -0.0003101656 -9.5991934e-05 -0.0003927603 -0.00044174457 -200.02558 0 Loop time of 9.89565 on 1 procs for 932 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.024897745 -200.025578732 -200.025578732 Force two-norm initial, final = 0.324927 2.73375e-06 Force max component initial, final = 0.295142 1.79312e-06 Final line search alpha, max atom move = 1 1.79312e-06 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1828 | 9.1828 | 9.1828 | 0.0 | 92.80 Neigh | 0.16838 | 0.16838 | 0.16838 | 0.0 | 1.70 Comm | 0.16321 | 0.16321 | 0.16321 | 0.0 | 1.65 Output | 0.00056839 | 0.00056839 | 0.00056839 | 0.0 | 0.01 Modify | 0.014156 | 0.014156 | 0.014156 | 0.0 | 0.14 Other | | 0.3666 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74682 ave 74682 max 74682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74682 Ave neighs/atom = 643.81 Neighbor list builds = 60 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1315323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315323 -200.07221 -200.07221 -16.266186 38.796263 5.7911782 -93.385997 -200.07221 0 1315400 -200.07333 -200.07333 -0.44220768 -0.29653805 0.17717426 -1.2072592 -200.07333 0 1315500 -200.07335 -200.07335 0.37824179 1.1654942 0.048427895 -0.079196742 -200.07335 0 1315600 -200.07335 -200.07335 0.029470916 -0.16924514 0.28283383 -0.025175944 -200.07335 0 1315700 -200.07335 -200.07335 -0.11350097 -0.16121652 -0.010486154 -0.16880024 -200.07335 0 1315800 -200.07335 -200.07335 -0.029968356 -0.045213165 -0.042600816 -0.0020910881 -200.07335 0 1315900 -200.07335 -200.07335 -0.018688949 -0.028466538 -0.023901745 -0.0036985648 -200.07335 0 1316000 -200.07335 -200.07335 -0.015673346 -0.023092536 -0.032770358 0.0088428564 -200.07335 0 1316100 -200.07335 -200.07335 0.0035833907 0.0049101068 0.0024912092 0.0033488562 -200.07335 0 1316200 -200.07335 -200.07335 -0.00015004861 -0.00037332412 -0.00018300628 0.00010618458 -200.07335 0 1316202 -200.07335 -200.07335 0.00036420492 0.00021400293 0.00045170317 0.00042690867 -200.07335 0 Loop time of 9.37534 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 = -200.07220867 -200.073350944 -200.073350944 Force two-norm initial, final = 0.416975 2.70637e-06 Force max component initial, final = 0.378985 1.83289e-06 Final line search alpha, max atom move = 1 1.83289e-06 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6633 | 8.6633 | 8.6633 | 0.0 | 92.41 Neigh | 0.20604 | 0.20604 | 0.20604 | 0.0 | 2.20 Comm | 0.14307 | 0.14307 | 0.14307 | 0.0 | 1.53 Output | 0.00056171 | 0.00056171 | 0.00056171 | 0.0 | 0.01 Modify | 0.0017786 | 0.0017786 | 0.0017786 | 0.0 | 0.02 Other | | 0.3606 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74742 ave 74742 max 74742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74742 Ave neighs/atom = 644.328 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1316202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316202 -200.12948 -200.12948 -19.494301 45.008449 8.0272874 -111.51864 -200.12948 0 1316300 -200.13113 -200.13113 -0.11704158 -0.19083843 -0.23808368 0.077797355 -200.13113 0 1316400 -200.13114 -200.13114 -0.30023484 -0.065373265 -0.69906101 -0.13627023 -200.13114 0 1316500 -200.13114 -200.13114 -0.040368617 -0.034008513 -0.072604315 -0.014493024 -200.13114 0 1316600 -200.13114 -200.13114 0.0021194989 0.0091010061 -0.0040199976 0.0012774881 -200.13114 0 1316700 -200.13114 -200.13114 0.0039442572 0.0098224542 -0.0083893991 0.010399717 -200.13114 0 1316800 -200.13114 -200.13114 -0.0010366582 0.0015816786 0.0016519077 -0.0063435608 -200.13114 0 1316900 -200.13114 -200.13114 -0.00043420863 0.00026942198 0.0022553082 -0.003827356 -200.13114 0 1317000 -200.13114 -200.13114 -0.0013191913 -0.0026449202 -0.0029936869 0.0016810333 -200.13114 0 1317100 -200.13114 -200.13114 0.00081668357 0.0012172737 0.0012273836 5.3933409e-06 -200.13114 0 1317200 -200.13114 -200.13114 0.0013775359 0.0023213701 0.0023269396 -0.000515702 -200.13114 0 1317294 -200.13114 -200.13114 7.2584575e-08 3.3750543e-06 5.4563637e-07 -3.7029369e-06 -200.13114 0 Loop time of 11.499 on 1 procs for 1092 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.129475491 -200.131137933 -200.131137933 Force two-norm initial, final = 0.496182 3.92118e-07 Force max component initial, final = 0.452487 8.32427e-08 Final line search alpha, max atom move = 0.5 4.16214e-08 Iterations, force evaluations = 1092 2184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.656 | 10.656 | 10.656 | 0.0 | 92.67 Neigh | 0.17854 | 0.17854 | 0.17854 | 0.0 | 1.55 Comm | 0.1889 | 0.1889 | 0.1889 | 0.0 | 1.64 Output | 0.00058031 | 0.00058031 | 0.00058031 | 0.0 | 0.01 Modify | 0.0022023 | 0.0022023 | 0.0022023 | 0.0 | 0.02 Other | | 0.4728 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74794 ave 74794 max 74794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74794 Ave neighs/atom = 644.776 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 : 1317294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317294 -200.19529 -200.19529 -22.338668 48.883789 10.588523 -126.48831 -200.19529 0 1317300 -200.19671 -200.19671 -10.583824 -18.083354 -21.086737 7.4186191 -200.19671 0 1317400 -200.19746 -200.19746 1.5048979 2.5910663 2.5170391 -0.59341163 -200.19746 0 1317500 -200.19747 -200.19747 -0.14202627 -0.26216851 -0.75914218 0.59523188 -200.19747 0 1317600 -200.19747 -200.19747 0.10401994 0.44668948 0.10419538 -0.23882503 -200.19747 0 1317700 -200.19748 -200.19748 -0.0084849502 0.0148636 -0.0045897091 -0.035728742 -200.19748 0 1317800 -200.19748 -200.19748 -0.1635714 -0.033380684 -0.17610183 -0.2812317 -200.19748 0 1317900 -200.19748 -200.19748 -0.00010309723 0.00032721396 -0.0010465643 0.00041005863 -200.19748 0 1318000 -200.19748 -200.19748 0.00062025019 0.00062894519 0.00065096897 0.00058083642 -200.19748 0 1318063 -200.19748 -200.19748 2.8490672e-07 4.9890258e-06 5.2930052e-06 -9.4273108e-06 -200.19748 0 Loop time of 8.58188 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 = linesearch alpha is zero Energy initial, next-to-last, final = -200.195292568 -200.19747694 -200.19747694 Force two-norm initial, final = 0.559982 1.11127e-07 Force max component initial, final = 0.513113 3.82496e-08 Final line search alpha, max atom move = 0.5 1.91248e-08 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5984 | 7.5984 | 7.5984 | 0.0 | 88.54 Neigh | 0.4787 | 0.4787 | 0.4787 | 0.0 | 5.58 Comm | 0.1729 | 0.1729 | 0.1729 | 0.0 | 2.01 Output | 0.00044179 | 0.00044179 | 0.00044179 | 0.0 | 0.01 Modify | 0.0015655 | 0.0015655 | 0.0015655 | 0.0 | 0.02 Other | | 0.3299 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9374 ave 9374 max 9374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74838 ave 74838 max 74838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74838 Ave neighs/atom = 645.155 Neighbor list builds = 176 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 : 1318063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318063 -200.26776 -200.26776 -24.17165 50.384123 13.971295 -136.87037 -200.26776 0 1318100 -200.27011 -200.27011 2.520818 -1.2893133 4.0875479 4.7642195 -200.27011 0 1318200 -200.27033 -200.27033 2.236091 0.36219819 6.1133516 0.23272332 -200.27033 0 1318300 -200.27037 -200.27037 1.6059498 3.0186263 1.1572689 0.64195413 -200.27037 0 1318400 -200.27038 -200.27038 -0.017886267 0.042529961 -0.92549945 0.82931068 -200.27038 0 1318500 -200.27039 -200.27039 -0.33853802 -0.5493514 -0.4243414 -0.041921251 -200.27039 0 1318600 -200.27039 -200.27039 0.060076425 0.12547749 -0.035234923 0.089986707 -200.27039 0 1318700 -200.27039 -200.27039 -0.064847626 -0.1192559 0.0052633766 -0.080550354 -200.27039 0 1318800 -200.27039 -200.27039 0.0031825416 0.0027923657 0.0032064765 0.0035487828 -200.27039 0 1318900 -200.27039 -200.27039 5.141479e-07 2.5715416e-06 -3.27317e-06 2.2440721e-06 -200.27039 0 1318926 -200.27039 -200.27039 2.3290781e-06 -1.2787721e-06 -3.8710286e-06 1.2137035e-05 -200.27039 0 Loop time of 9.88321 on 1 procs for 863 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.267757634 -200.27038773 -200.27038773 Force two-norm initial, final = 0.603275 5.2026e-08 Force max component initial, final = 0.555089 4.92331e-08 Final line search alpha, max atom move = 1 4.92331e-08 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5027 | 8.5027 | 8.5027 | 0.0 | 86.03 Neigh | 0.78899 | 0.78899 | 0.78899 | 0.0 | 7.98 Comm | 0.20836 | 0.20836 | 0.20836 | 0.0 | 2.11 Output | 0.00051546 | 0.00051546 | 0.00051546 | 0.0 | 0.01 Modify | 0.0017498 | 0.0017498 | 0.0017498 | 0.0 | 0.02 Other | | 0.3809 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74942 ave 74942 max 74942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74942 Ave neighs/atom = 646.052 Neighbor list builds = 274 Dangerous builds = 184 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1318926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318926 -200.3444 -200.3444 -25.444744 48.115224 17.741193 -142.19065 -200.3444 0 1319000 -200.34727 -200.34727 2.1703528 3.7198569 0.57033413 2.2208674 -200.34727 0 1319100 -200.34732 -200.34732 -0.25496184 0.60912972 0.020995469 -1.3950107 -200.34732 0 1319200 -200.34732 -200.34732 0.34166842 0.10613447 0.59859754 0.32027325 -200.34732 0 1319300 -200.34733 -200.34733 0.048714234 0.15733393 -0.11467516 0.10348393 -200.34733 0 1319400 -200.34733 -200.34733 -0.12738761 -0.14349775 -0.22440081 -0.014264274 -200.34733 0 1319500 -200.34733 -200.34733 0.020120583 -0.091169931 0.052787275 0.098744406 -200.34733 0 1319600 -200.34733 -200.34733 -0.063236037 -0.067645121 -0.16117048 0.039107486 -200.34733 0 1319700 -200.34733 -200.34733 0.00030212134 -0.00067513317 0.00060590973 0.00097558747 -200.34733 0 1319800 -200.34733 -200.34733 0.0014475438 -0.0043455759 0.0062289014 0.002459306 -200.34733 0 1319900 -200.34733 -200.34733 4.5724062e-06 3.9622111e-06 6.432306e-06 3.3227015e-06 -200.34733 0 1319983 -200.34733 -200.34733 -4.0087306e-10 -3.6316217e-08 2.0518959e-08 1.4594639e-08 -200.34733 0 Loop time of 11.3258 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.344402203 -200.347327647 -200.347327647 Force two-norm initial, final = 0.622505 2.23906e-09 Force max component initial, final = 0.576511 5.29239e-10 Final line search alpha, max atom move = 0.5 2.6462e-10 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.423 | 10.423 | 10.423 | 0.0 | 92.03 Neigh | 0.30233 | 0.30233 | 0.30233 | 0.0 | 2.67 Comm | 0.18133 | 0.18133 | 0.18133 | 0.0 | 1.60 Output | 0.00064135 | 0.00064135 | 0.00064135 | 0.0 | 0.01 Modify | 0.0021584 | 0.0021584 | 0.0021584 | 0.0 | 0.02 Other | | 0.4158 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9353 ave 9353 max 9353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75030 ave 75030 max 75030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75030 Ave neighs/atom = 646.81 Neighbor list builds = 100 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1319983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319983 -200.42213 -200.42213 -25.240183 42.846519 22.658778 -141.22585 -200.42213 0 1320000 -200.42438 -200.42438 -2.8583677 -17.606008 -24.521066 33.551971 -200.42438 0 1320100 -200.42509 -200.42509 1.0624688 -1.3098226 8.2304285 -3.7331994 -200.42509 0 1320200 -200.42512 -200.42512 0.2399031 0.23256096 0.19825117 0.28889716 -200.42512 0 1320300 -200.42512 -200.42512 0.055846238 -0.079215578 -0.06870309 0.31545738 -200.42512 0 1320400 -200.42512 -200.42512 -0.039486501 -0.042278402 -0.047904173 -0.028276928 -200.42512 0 1320500 -200.42512 -200.42512 -0.030450868 -0.058760326 -0.021943524 -0.010648753 -200.42512 0 1320570 -200.42512 -200.42512 -0.00069802274 -0.003977608 -0.0024072602 0.0042908 -200.42512 0 Loop time of 6.54359 on 1 procs for 587 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 = -200.422131908 -200.425122124 -200.425122124 Force two-norm initial, final = 0.615082 2.58977e-05 Force max component initial, final = 0.572442 1.73968e-05 Final line search alpha, max atom move = 1 1.73968e-05 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7763 | 5.7763 | 5.7763 | 0.0 | 88.27 Neigh | 0.40919 | 0.40919 | 0.40919 | 0.0 | 6.25 Comm | 0.10358 | 0.10358 | 0.10358 | 0.0 | 1.58 Output | 0.00034976 | 0.00034976 | 0.00034976 | 0.0 | 0.01 Modify | 0.001163 | 0.001163 | 0.001163 | 0.0 | 0.02 Other | | 0.253 | | | 3.87 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: 74910 ave 74910 max 74910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74910 Ave neighs/atom = 645.776 Neighbor list builds = 139 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 : 1320570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320570 -200.49731 -200.49731 -24.491862 33.376095 27.705114 -134.5568 -200.49731 0 1320600 -200.49974 -200.49974 -0.34118732 0.13648515 0.64413706 -1.8041842 -200.49974 0 1320700 -200.50007 -200.50007 -2.7116941 -3.4448956 -4.4524577 -0.23772887 -200.50007 0 1320800 -200.50008 -200.50008 -0.63294518 -0.79871622 -0.61966705 -0.48045227 -200.50008 0 1320900 -200.50009 -200.50009 0.071534446 -0.27422884 0.33612684 0.15270533 -200.50009 0 1321000 -200.50009 -200.50009 0.26766425 0.41539041 0.24714307 0.14045928 -200.50009 0 1321100 -200.50009 -200.50009 -0.0013793551 0.0093252189 0.0066129361 -0.02007622 -200.50009 0 1321200 -200.50009 -200.50009 0.00061545588 0.0026574725 -0.0018760613 0.0010649565 -200.50009 0 1321300 -200.50009 -200.50009 -5.330177e-05 -3.4193363e-05 -6.8394991e-05 -5.7316957e-05 -200.50009 0 1321400 -200.50009 -200.50009 -8.3989096e-10 -1.0814992e-09 -2.0979485e-09 6.5977484e-10 -200.50009 0 1321500 -200.50009 -200.50009 -3.7664811e-09 -8.7202307e-09 1.1873306e-09 -3.7665431e-09 -200.50009 0 1321573 -200.50009 -200.50009 6.5050028e-10 -3.152422e-09 2.2195544e-09 2.8843684e-09 -200.50009 0 Loop time of 10.7953 on 1 procs for 1003 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.497309724 -200.500089634 -200.500089634 Force two-norm initial, final = 0.58249 2.06401e-11 Force max component initial, final = 0.545265 1.27686e-11 Final line search alpha, max atom move = 1 1.27686e-11 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9175 | 9.9175 | 9.9175 | 0.0 | 91.87 Neigh | 0.29709 | 0.29709 | 0.29709 | 0.0 | 2.75 Comm | 0.18349 | 0.18349 | 0.18349 | 0.0 | 1.70 Output | 0.0005939 | 0.0005939 | 0.0005939 | 0.0 | 0.01 Modify | 0.0020406 | 0.0020406 | 0.0020406 | 0.0 | 0.02 Other | | 0.3946 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74898 ave 74898 max 74898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74898 Ave neighs/atom = 645.672 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 : 1321573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321573 -200.56592 -200.56592 -22.030281 20.805449 33.933713 -120.83 -200.56592 0 1321600 -200.56792 -200.56792 -7.7421512 -8.5089668 -7.8058148 -6.9116721 -200.56792 0 1321700 -200.56815 -200.56815 2.5367886 2.7590864 0.72772242 4.1235571 -200.56815 0 1321800 -200.56822 -200.56822 -0.13283618 -0.54912575 -0.68253573 0.83315293 -200.56822 0 1321900 -200.56822 -200.56822 0.40669124 0.6152542 0.30284288 0.30197664 -200.56822 0 1322000 -200.56822 -200.56822 -0.0037921912 -0.02480335 0.019613045 -0.0061862691 -200.56822 0 1322100 -200.56822 -200.56822 -0.011569963 -0.0028668576 -0.0072142308 -0.0246288 -200.56822 0 1322200 -200.56822 -200.56822 -8.1673174e-05 -9.963818e-05 -7.5525229e-05 -6.9856112e-05 -200.56822 0 1322300 -200.56822 -200.56822 -4.0812929e-06 -3.8268993e-06 -1.5117559e-06 -6.9052235e-06 -200.56822 0 1322310 -200.56822 -200.56822 2.0269247e-07 -2.4330105e-06 2.8309121e-06 2.1017587e-07 -200.56822 0 Loop time of 8.14408 on 1 procs for 737 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.565916414 -200.568223546 -200.568223546 Force two-norm initial, final = 0.524165 5.27652e-08 Force max component initial, final = 0.48952 1.14652e-08 Final line search alpha, max atom move = 0.5 5.73262e-09 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2949 | 7.2949 | 7.2949 | 0.0 | 89.57 Neigh | 0.38974 | 0.38974 | 0.38974 | 0.0 | 4.79 Comm | 0.15355 | 0.15355 | 0.15355 | 0.0 | 1.89 Output | 0.00045443 | 0.00045443 | 0.00045443 | 0.0 | 0.01 Modify | 0.0014911 | 0.0014911 | 0.0014911 | 0.0 | 0.02 Other | | 0.3039 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74906 ave 74906 max 74906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74906 Ave neighs/atom = 645.741 Neighbor list builds = 142 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1322310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322310 -200.62402 -200.62402 -18.462609 5.3082995 39.936898 -100.63302 -200.62402 0 1322400 -200.62553 -200.62553 -0.9433151 -1.1562332 4.6324324 -6.3061446 -200.62553 0 1322500 -200.62563 -200.62563 2.7248207 2.2109809 1.9391819 4.0242993 -200.62563 0 1322600 -200.62566 -200.62566 0.67848223 0.4596732 -0.62368656 2.19946 -200.62566 0 1322700 -200.62567 -200.62567 -0.25749799 -0.20372824 -0.26661131 -0.30215441 -200.62567 0 1322800 -200.62567 -200.62567 0.095991203 0.22868788 0.1530132 -0.093727473 -200.62567 0 1322900 -200.62567 -200.62567 0.0011405321 0.042090937 0.014080208 -0.052749549 -200.62567 0 1323000 -200.62567 -200.62567 -0.0024031557 -0.0053297804 0.03407984 -0.035959527 -200.62567 0 1323100 -200.62567 -200.62567 0.0076489504 0.018693281 0.016691298 -0.012437728 -200.62567 0 1323200 -200.62567 -200.62567 0.0023145587 0.007312275 -0.0045657024 0.0041971036 -200.62567 0 1323300 -200.62567 -200.62567 0.00076397424 0.00011123234 0.0037359637 -0.0015552734 -200.62567 0 1323400 -200.62567 -200.62567 -8.2022861e-06 -0.00028635947 7.2907296e-05 0.00018884531 -200.62567 0 1323500 -200.62567 -200.62567 2.6997161e-09 4.6483715e-08 -7.2728401e-08 3.4343834e-08 -200.62567 0 1323600 -200.62567 -200.62567 -6.0788217e-10 -6.9627468e-09 -4.4660136e-09 9.6051139e-09 -200.62567 0 1323700 -200.62567 -200.62567 1.6512905e-09 2.8255475e-09 1.3507801e-09 7.7754393e-10 -200.62567 0 1323800 -200.62567 -200.62567 -1.3713944e-09 -1.3538222e-09 -1.199728e-10 -2.6403882e-09 -200.62567 0 1323801 -200.62567 -200.62567 1.430943e-09 2.560328e-09 3.211931e-09 -1.4794301e-09 -200.62567 0 Loop time of 16.9117 on 1 procs for 1491 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.624016732 -200.625670539 -200.625670539 Force two-norm initial, final = 0.446386 1.77549e-11 Force max component initial, final = 0.407609 1.30053e-11 Final line search alpha, max atom move = 1 1.30053e-11 Iterations, force evaluations = 1491 2982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.568 | 14.568 | 14.568 | 0.0 | 86.14 Neigh | 1.358 | 1.358 | 1.358 | 0.0 | 8.03 Comm | 0.37538 | 0.37538 | 0.37538 | 0.0 | 2.22 Output | 0.00089455 | 0.00089455 | 0.00089455 | 0.0 | 0.01 Modify | 0.0031071 | 0.0031071 | 0.0031071 | 0.0 | 0.02 Other | | 0.6067 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74926 ave 74926 max 74926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74926 Ave neighs/atom = 645.914 Neighbor list builds = 416 Dangerous builds = 311 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1323801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323801 -200.66832 -200.66832 -14.143074 -12.153749 45.829561 -76.105033 -200.66832 0 1323900 -200.66928 -200.66928 -0.62802976 -1.26062 -0.75524414 0.13177487 -200.66928 0 1324000 -200.66928 -200.66928 -0.25848294 0.15817282 -0.8397183 -0.093903326 -200.66928 0 1324100 -200.66929 -200.66929 0.30084926 -0.28836843 0.32368519 0.86723102 -200.66929 0 1324200 -200.6693 -200.6693 0.072797519 1.5299403 -0.025875641 -1.2856721 -200.6693 0 1324300 -200.6693 -200.6693 0.0010377406 -0.019389787 -0.017940288 0.040443297 -200.6693 0 1324400 -200.6693 -200.6693 0.019548935 0.018494649 0.036341839 0.003810316 -200.6693 0 1324497 -200.6693 -200.6693 0.00013629984 -7.376153e-05 -0.00046210857 0.00094476961 -200.6693 0 Loop time of 7.4157 on 1 procs for 696 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.668319453 -200.669298559 -200.669298559 Force two-norm initial, final = 0.368283 5.05562e-06 Force max component initial, final = 0.308207 3.8268e-06 Final line search alpha, max atom move = 1 3.8268e-06 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8621 | 6.8621 | 6.8621 | 0.0 | 92.53 Neigh | 0.13907 | 0.13907 | 0.13907 | 0.0 | 1.88 Comm | 0.14449 | 0.14449 | 0.14449 | 0.0 | 1.95 Output | 0.00035691 | 0.00035691 | 0.00035691 | 0.0 | 0.00 Modify | 0.0014808 | 0.0014808 | 0.0014808 | 0.0 | 0.02 Other | | 0.2682 | | | 3.62 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: 74926 ave 74926 max 74926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74926 Ave neighs/atom = 645.914 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1324497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324497 -200.69685 -200.69685 -8.9829684 -29.312132 50.840328 -48.477102 -200.69685 0 1324500 -200.69692 -200.69692 2.0012481 13.825884 1.5069436 -9.3290832 -200.69692 0 1324600 -200.69729 -200.69729 0.79241082 0.79279548 1.9915333 -0.40709636 -200.69729 0 1324700 -200.69729 -200.69729 0.044440182 -0.15647818 0.050297777 0.23950095 -200.69729 0 1324800 -200.69729 -200.69729 0.071169954 0.19398644 -0.061371729 0.080895155 -200.69729 0 1324900 -200.69729 -200.69729 0.024253005 0.040576895 0.0084456411 0.02373648 -200.69729 0 1325000 -200.69729 -200.69729 -0.0036517086 -0.00705097 0.0015143204 -0.0054184762 -200.69729 0 1325100 -200.69729 -200.69729 5.960183e-05 -0.00029589665 0.00042539716 4.9304975e-05 -200.69729 0 1325200 -200.69729 -200.69729 -2.5343232e-05 -9.6486221e-05 -0.00029915817 0.00031961469 -200.69729 0 1325288 -200.69729 -200.69729 1.5088997e-09 1.0841867e-09 5.9659084e-10 2.8459214e-09 -200.69729 0 Loop time of 8.44409 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 = linesearch alpha is zero Energy initial, next-to-last, final = -200.696852688 -200.69729254 -200.69729254 Force two-norm initial, final = 0.310778 9.40724e-11 Force max component initial, final = 0.205865 2.27807e-11 Final line search alpha, max atom move = 0.5 1.13904e-11 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7933 | 7.7933 | 7.7933 | 0.0 | 92.29 Neigh | 0.18226 | 0.18226 | 0.18226 | 0.0 | 2.16 Comm | 0.1237 | 0.1237 | 0.1237 | 0.0 | 1.46 Output | 0.00043511 | 0.00043511 | 0.00043511 | 0.0 | 0.01 Modify | 0.0016229 | 0.0016229 | 0.0016229 | 0.0 | 0.02 Other | | 0.3428 | | | 4.06 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: 74890 ave 74890 max 74890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74890 Ave neighs/atom = 645.603 Neighbor list builds = 64 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 : 1325288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325288 -200.70938 -200.70938 -4.0143548 -44.939355 53.987455 -21.091165 -200.70938 0 1325300 -200.7095 -200.7095 -1.9837583 -3.1227384 -0.0068160328 -2.8217203 -200.7095 0 1325400 -200.70952 -200.70952 0.084179952 0.713831 0.31445547 -0.77574661 -200.70952 0 1325500 -200.70952 -200.70952 0.53083934 1.3107482 0.11422556 0.16754427 -200.70952 0 1325600 -200.70952 -200.70952 -0.1609502 0.037038047 -0.15844604 -0.3614426 -200.70952 0 1325700 -200.70952 -200.70952 -0.18033419 0.011527363 -0.16877871 -0.38375122 -200.70952 0 1325800 -200.70952 -200.70952 -0.016492294 0.05999515 -0.068454627 -0.041017405 -200.70952 0 1325900 -200.70952 -200.70952 -0.01367349 -0.034251484 -0.0063435351 -0.00042544961 -200.70952 0 1326000 -200.70952 -200.70952 -0.00064025329 0.00069499363 -0.020500731 0.017884978 -200.70952 0 1326050 -200.70952 -200.70952 0.00014092662 0.00015918305 0.00016383328 9.9763547e-05 -200.70952 0 Loop time of 8.125 on 1 procs for 762 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.709377763 -200.70952247 -200.70952247 Force two-norm initial, final = 0.297512 5.35513e-06 Force max component initial, final = 0.218591 1.61943e-06 Final line search alpha, max atom move = 0.5 8.09715e-07 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4685 | 7.4685 | 7.4685 | 0.0 | 91.92 Neigh | 0.20768 | 0.20768 | 0.20768 | 0.0 | 2.56 Comm | 0.11984 | 0.11984 | 0.11984 | 0.0 | 1.47 Output | 0.0004456 | 0.0004456 | 0.0004456 | 0.0 | 0.01 Modify | 0.0015471 | 0.0015471 | 0.0015471 | 0.0 | 0.02 Other | | 0.327 | | | 4.02 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: 74818 ave 74818 max 74818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74818 Ave neighs/atom = 644.983 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 : 1326050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326050 -200.70746 -200.70746 0.80246856 -57.516049 55.810921 4.1125334 -200.70746 0 1326100 -200.70755 -200.70755 0.72304793 0.6058749 0.50967303 1.0535959 -200.70755 0 1326200 -200.70756 -200.70756 0.011391207 -0.0173606 0.019946118 0.031588102 -200.70756 0 1326300 -200.70756 -200.70756 -0.0080494295 -0.00085683217 -0.023699711 0.00040825484 -200.70756 0 1326400 -200.70756 -200.70756 -0.0029402929 -0.00751409 0.00017998217 -0.0014867708 -200.70756 0 1326500 -200.70756 -200.70756 0.00026650438 0.00069908843 0.0007741425 -0.00067371779 -200.70756 0 1326600 -200.70756 -200.70756 -0.00023278137 -2.9963889e-05 -0.00016728255 -0.00050109766 -200.70756 0 1326700 -200.70756 -200.70756 -0.00018641288 -0.0002774196 -0.00025598324 -2.5835793e-05 -200.70756 0 1326800 -200.70756 -200.70756 -2.7529344e-07 -6.4752987e-07 5.0598049e-08 -2.289485e-07 -200.70756 0 1326900 -200.70756 -200.70756 -4.8085297e-09 8.3202201e-10 -8.8649925e-09 -6.3926186e-09 -200.70756 0 1326950 -200.70756 -200.70756 -1.4966527e-09 -2.9882979e-09 -5.0103372e-09 3.508677e-09 -200.70756 0 Loop time of 9.40223 on 1 procs for 900 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.707464249 -200.707555241 -200.707555241 Force two-norm initial, final = 0.324967 3.07447e-11 Force max component initial, final = 0.23287 2.02788e-11 Final line search alpha, max atom move = 1 2.02788e-11 Iterations, force evaluations = 900 1799 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7757 | 8.7757 | 8.7757 | 0.0 | 93.34 Neigh | 0.0077431 | 0.0077431 | 0.0077431 | 0.0 | 0.08 Comm | 0.18567 | 0.18567 | 0.18567 | 0.0 | 1.97 Output | 0.00051641 | 0.00051641 | 0.00051641 | 0.0 | 0.01 Modify | 0.0018415 | 0.0018415 | 0.0018415 | 0.0 | 0.02 Other | | 0.4307 | | | 4.58 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: 74794 ave 74794 max 74794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74794 Ave neighs/atom = 644.776 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 : 1326950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326950 -200.69411 -200.69411 4.1506683 -65.313344 54.665061 23.100288 -200.69411 0 1327000 -200.69429 -200.69429 0.36374192 0.59929541 0.2350871 0.25684326 -200.69429 0 1327100 -200.69429 -200.69429 -0.1574397 -0.27655685 -0.35139286 0.1556306 -200.69429 0 1327200 -200.69429 -200.69429 -0.05158783 -0.05182045 -0.10258834 -0.0003546961 -200.69429 0 1327300 -200.69429 -200.69429 0.050150818 0.050089797 0.051024203 0.049338454 -200.69429 0 1327400 -200.69429 -200.69429 -0.0080009067 -0.0098441856 0.0060575541 -0.020216088 -200.69429 0 1327500 -200.69429 -200.69429 -6.3748545e-05 -0.0032044451 -0.010127103 0.013140302 -200.69429 0 1327600 -200.69429 -200.69429 0.0057570217 -0.0057816988 0.002983011 0.020069753 -200.69429 0 1327700 -200.69429 -200.69429 3.5403797e-06 0.00014644612 -0.00017587875 4.0053772e-05 -200.69429 0 1327800 -200.69429 -200.69429 4.6051737e-05 0.00010389762 2.1328089e-05 1.2929505e-05 -200.69429 0 1327900 -200.69429 -200.69429 6.6040537e-07 2.6263123e-06 -2.0921319e-06 1.4470357e-06 -200.69429 0 1328000 -200.69429 -200.69429 4.5506142e-09 9.9022715e-08 -6.2111955e-08 -2.3258917e-08 -200.69429 0 1328100 -200.69429 -200.69429 -1.3409276e-10 -9.6110368e-09 6.055982e-09 3.1527766e-09 -200.69429 0 1328200 -200.69429 -200.69429 -1.1508354e-09 -1.4781192e-09 -3.1151529e-10 -1.6628718e-09 -200.69429 0 1328227 -200.69429 -200.69429 7.6039577e-10 1.5134475e-09 1.1149889e-09 -3.4724908e-10 -200.69429 0 Loop time of 13.4402 on 1 procs for 1277 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.694107917 -200.694293048 -200.694293048 Force two-norm initial, final = 0.357836 1.17482e-11 Force max component initial, final = 0.264442 6.13036e-12 Final line search alpha, max atom move = 1 6.13036e-12 Iterations, force evaluations = 1277 2554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.576 | 12.576 | 12.576 | 0.0 | 93.57 Neigh | 0.080061 | 0.080061 | 0.080061 | 0.0 | 0.60 Comm | 0.22859 | 0.22859 | 0.22859 | 0.0 | 1.70 Output | 0.00073957 | 0.00073957 | 0.00073957 | 0.0 | 0.01 Modify | 0.0026083 | 0.0026083 | 0.0026083 | 0.0 | 0.02 Other | | 0.5526 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74418 ave 74418 max 74418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74418 Ave neighs/atom = 641.534 Neighbor list builds = 24 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1328227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328227 -200.67304 -200.67304 7.2503246 -67.775898 51.915838 37.611034 -200.67304 0 1328300 -200.67334 -200.67334 0.25496283 -0.62287461 -0.90345865 2.2912217 -200.67334 0 1328400 -200.67335 -200.67335 1.0949264 1.4848277 0.95859882 0.84135265 -200.67335 0 1328500 -200.67335 -200.67335 0.24347567 0.57748676 0.56045445 -0.40751422 -200.67335 0 1328600 -200.67336 -200.67336 0.047935207 -0.0075000196 -0.011231235 0.16253688 -200.67336 0 1328700 -200.67336 -200.67336 -0.071701318 0.0010818898 -0.10103821 -0.11514764 -200.67336 0 1328800 -200.67336 -200.67336 -0.0017355433 0.006624223 0.0014522588 -0.013283112 -200.67336 0 1328900 -200.67336 -200.67336 0.047359489 0.041591578 0.03768955 0.062797338 -200.67336 0 1329000 -200.67336 -200.67336 -0.0081902774 -0.0070562683 -0.0062835874 -0.011230976 -200.67336 0 1329100 -200.67336 -200.67336 -3.866614e-07 6.3563862e-06 -8.1142669e-06 5.9789647e-07 -200.67336 0 1329200 -200.67336 -200.67336 2.8519843e-08 4.1405046e-08 3.0870524e-08 1.328396e-08 -200.67336 0 1329300 -200.67336 -200.67336 -2.3843732e-10 3.4048948e-09 -7.405612e-10 -3.3796455e-09 -200.67336 0 1329355 -200.67336 -200.67336 7.001938e-10 1.2975404e-09 1.7129917e-10 6.3174181e-10 -200.67336 0 Loop time of 12.3151 on 1 procs for 1128 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.673041295 -200.673355502 -200.673355502 Force two-norm initial, final = 0.378951 7.66335e-12 Force max component initial, final = 0.27442 5.25613e-12 Final line search alpha, max atom move = 1 5.25613e-12 Iterations, force evaluations = 1128 2256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.06 | 11.06 | 11.06 | 0.0 | 89.81 Neigh | 0.55148 | 0.55148 | 0.55148 | 0.0 | 4.48 Comm | 0.21124 | 0.21124 | 0.21124 | 0.0 | 1.72 Output | 0.0006249 | 0.0006249 | 0.0006249 | 0.0 | 0.01 Modify | 0.0023122 | 0.0023122 | 0.0023122 | 0.0 | 0.02 Other | | 0.4896 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74202 ave 74202 max 74202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74202 Ave neighs/atom = 639.672 Neighbor list builds = 183 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1329355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329355 -200.64816 -200.64816 8.1048388 -66.056137 46.68393 43.686724 -200.64816 0 1329400 -200.64852 -200.64852 -0.28422726 2.1102389 -3.5654956 0.60257486 -200.64852 0 1329500 -200.64855 -200.64855 0.21122498 1.2051521 -0.14622312 -0.42525407 -200.64855 0 1329600 -200.64855 -200.64855 0.053951872 0.0018410677 -0.046919179 0.20693373 -200.64855 0 1329700 -200.64855 -200.64855 0.020240451 -0.010070238 0.085187937 -0.014396345 -200.64855 0 1329800 -200.64855 -200.64855 -0.072197339 -0.047861085 -0.1311789 -0.037552027 -200.64855 0 1329900 -200.64855 -200.64855 -0.045258442 -0.029319297 -0.035694282 -0.070761747 -200.64855 0 1330000 -200.64855 -200.64855 0.040743025 0.081218209 0.045143864 -0.0041329964 -200.64855 0 1330068 -200.64855 -200.64855 0.01177731 0.011193848 0.011905578 0.012232504 -200.64855 0 Loop time of 7.71736 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 = -200.648161657 -200.648547295 -200.648547295 Force two-norm initial, final = 0.373965 0.000104777 Force max component initial, final = 0.267473 4.95261e-05 Final line search alpha, max atom move = 1 4.95261e-05 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0798 | 7.0798 | 7.0798 | 0.0 | 91.74 Neigh | 0.2282 | 0.2282 | 0.2282 | 0.0 | 2.96 Comm | 0.1187 | 0.1187 | 0.1187 | 0.0 | 1.54 Output | 0.00041628 | 0.00041628 | 0.00041628 | 0.0 | 0.01 Modify | 0.0014143 | 0.0014143 | 0.0014143 | 0.0 | 0.02 Other | | 0.2888 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74206 ave 74206 max 74206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74206 Ave neighs/atom = 639.707 Neighbor list builds = 84 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 : 1330068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330068 -200.623 -200.623 8.4273319 -59.360103 39.813567 44.828531 -200.623 0 1330100 -200.62335 -200.62335 0.55133184 0.8309003 1.3238031 -0.50070789 -200.62335 0 1330200 -200.62337 -200.62337 -0.2411965 0.040732868 -0.75339762 -0.010924761 -200.62337 0 1330300 -200.62337 -200.62337 -0.034275366 -0.011720533 -0.15342329 0.062317727 -200.62337 0 1330400 -200.62337 -200.62337 -0.28111682 -0.40199458 -0.36444571 -0.076910161 -200.62337 0 1330500 -200.62337 -200.62337 0.018839825 0.065689951 -0.0004061545 -0.0087643227 -200.62337 0 1330600 -200.62337 -200.62337 -0.0025930846 -0.0031782938 -0.0037590067 -0.00084195334 -200.62337 0 1330700 -200.62337 -200.62337 -0.0025146489 -0.00056191326 -0.0025338252 -0.0044482082 -200.62337 0 1330704 -200.62337 -200.62337 -0.00072080956 -0.00071824038 -0.0030425229 0.0015983346 -200.62337 0 Loop time of 6.81441 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 = -200.622998547 -200.623374912 -200.623374912 Force two-norm initial, final = 0.343575 1.43066e-05 Force max component initial, final = 0.240374 1.23183e-05 Final line search alpha, max atom move = 1 1.23183e-05 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2745 | 6.2745 | 6.2745 | 0.0 | 92.08 Neigh | 0.14998 | 0.14998 | 0.14998 | 0.0 | 2.20 Comm | 0.12155 | 0.12155 | 0.12155 | 0.0 | 1.78 Output | 0.00044894 | 0.00044894 | 0.00044894 | 0.0 | 0.01 Modify | 0.0012598 | 0.0012598 | 0.0012598 | 0.0 | 0.02 Other | | 0.2666 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73966 ave 73966 max 73966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73966 Ave neighs/atom = 637.638 Neighbor list builds = 46 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1330704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330704 -200.60051 -200.60051 7.1466375 -50.008289 31.646714 39.801487 -200.60051 0 1330800 -200.60079 -200.60079 0.11813443 0.69997446 -0.07287124 -0.27269994 -200.60079 0 1330900 -200.6008 -200.6008 0.31966775 0.031956283 0.19044625 0.73660072 -200.6008 0 1331000 -200.6008 -200.6008 0.15674015 0.1415211 0.028529646 0.3001697 -200.6008 0 1331100 -200.6008 -200.6008 0.043461858 -0.071071751 0.11541241 0.086044917 -200.6008 0 1331200 -200.6008 -200.6008 0.029141886 0.034907155 0.052165772 0.00035273326 -200.6008 0 1331300 -200.6008 -200.6008 -0.014395137 -0.032525489 -0.032204683 0.02154476 -200.6008 0 1331340 -200.6008 -200.6008 0.001806983 0.001717188 0.0023188458 0.0013849151 -200.6008 0 Loop time of 6.75906 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 = -200.600510818 -200.600799487 -200.600799487 Force two-norm initial, final = 0.290646 1.46341e-05 Force max component initial, final = 0.202517 9.38944e-06 Final line search alpha, max atom move = 1 9.38944e-06 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2569 | 6.2569 | 6.2569 | 0.0 | 92.57 Neigh | 0.11478 | 0.11478 | 0.11478 | 0.0 | 1.70 Comm | 0.14217 | 0.14217 | 0.14217 | 0.0 | 2.10 Output | 0.00037003 | 0.00037003 | 0.00037003 | 0.0 | 0.01 Modify | 0.001317 | 0.001317 | 0.001317 | 0.0 | 0.02 Other | | 0.2435 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74170 ave 74170 max 74170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74170 Ave neighs/atom = 639.397 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1331340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331340 -200.58295 -200.58295 6.1915595 -36.597565 23.089746 32.082498 -200.58295 0 1331400 -200.58312 -200.58312 0.22140556 0.81982995 0.79141959 -0.94703287 -200.58312 0 1331500 -200.58313 -200.58313 0.32467399 0.10013828 0.63689567 0.23698802 -200.58313 0 1331600 -200.58313 -200.58313 0.1985669 -0.067390796 0.37284769 0.29024381 -200.58313 0 1331700 -200.58313 -200.58313 -0.0060289604 0.081905415 -0.025806528 -0.074185768 -200.58313 0 1331800 -200.58313 -200.58313 -0.00014379499 -0.0053661106 -0.0039153614 0.0088500871 -200.58313 0 1331900 -200.58313 -200.58313 0.0002389546 0.00039820778 0.00064981672 -0.00033116072 -200.58313 0 1331939 -200.58313 -200.58313 -8.2435381e-05 -3.5930893e-05 7.6105332e-05 -0.00028748058 -200.58313 0 Loop time of 6.46138 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 = -200.582953917 -200.583130154 -200.583130154 Force two-norm initial, final = 0.21965 1.46557e-06 Force max component initial, final = 0.148217 1.16419e-06 Final line search alpha, max atom move = 1 1.16419e-06 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9011 | 5.9011 | 5.9011 | 0.0 | 91.33 Neigh | 0.23073 | 0.23073 | 0.23073 | 0.0 | 3.57 Comm | 0.095385 | 0.095385 | 0.095385 | 0.0 | 1.48 Output | 0.00035214 | 0.00035214 | 0.00035214 | 0.0 | 0.01 Modify | 0.00122 | 0.00122 | 0.00122 | 0.0 | 0.02 Other | | 0.2326 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74146 ave 74146 max 74146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74146 Ave neighs/atom = 639.19 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 : 1331939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331939 -200.57192 -200.57192 3.5952023 -22.590333 13.827349 19.54859 -200.57192 0 1332000 -200.57199 -200.57199 0.38517026 0.76333233 0.30208797 0.090090481 -200.57199 0 1332100 -200.57199 -200.57199 0.096967136 0.21807071 0.15339544 -0.080564741 -200.57199 0 1332200 -200.57199 -200.57199 -0.072631523 0.075349446 0.18683681 -0.48008083 -200.57199 0 1332300 -200.57199 -200.57199 0.0067959487 0.015451858 0.012546078 -0.0076100902 -200.57199 0 1332400 -200.57199 -200.57199 -0.012396024 -0.063515115 -0.021826337 0.04815338 -200.57199 0 1332500 -200.57199 -200.57199 -0.024824157 -0.025212269 -0.017117493 -0.032142708 -200.57199 0 1332600 -200.57199 -200.57199 -0.005702454 -0.012361899 -0.012806571 0.0080611077 -200.57199 0 1332700 -200.57199 -200.57199 0.0024534041 -0.0032531395 0.0057549949 0.0048583568 -200.57199 0 1332800 -200.57199 -200.57199 0.0024268038 0.003270832 0.0032429408 0.00076663869 -200.57199 0 1332881 -200.57199 -200.57199 0.0026440098 0.0020091032 0.0031447284 0.0027781977 -200.57199 0 Loop time of 9.95691 on 1 procs for 942 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.571921284 -200.571991027 -200.571991027 Force two-norm initial, final = 0.134311 2.01136e-05 Force max component initial, final = 0.091494 1.27359e-05 Final line search alpha, max atom move = 1 1.27359e-05 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3617 | 9.3617 | 9.3617 | 0.0 | 94.02 Neigh | 0.050493 | 0.050493 | 0.050493 | 0.0 | 0.51 Comm | 0.13934 | 0.13934 | 0.13934 | 0.0 | 1.40 Output | 0.00056124 | 0.00056124 | 0.00056124 | 0.0 | 0.01 Modify | 0.0019262 | 0.0019262 | 0.0019262 | 0.0 | 0.02 Other | | 0.4029 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74158 ave 74158 max 74158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74158 Ave neighs/atom = 639.293 Neighbor list builds = 22 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1332881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332881 -200.56833 -200.56833 1.5131707 -7.217025 4.5046474 7.2518897 -200.56833 0 1332900 -200.56834 -200.56834 -0.18709451 0.048077256 -0.50995209 -0.099408679 -200.56834 0 1333000 -200.56834 -200.56834 -0.10187767 0.088927082 0.051749258 -0.44630936 -200.56834 0 1333100 -200.56834 -200.56834 0.075742115 0.11862677 0.081865266 0.026734303 -200.56834 0 1333200 -200.56834 -200.56834 0.037315862 0.080301224 0.016120962 0.015525401 -200.56834 0 1333300 -200.56834 -200.56834 -0.006566264 -0.056229247 0.0017283633 0.034802092 -200.56834 0 1333400 -200.56834 -200.56834 0.0011632813 -0.0030253381 0.0070692343 -0.00055405242 -200.56834 0 1333500 -200.56834 -200.56834 -0.00016456738 0.00026053447 0.001001801 -0.0017560376 -200.56834 0 1333537 -200.56834 -200.56834 -6.2439906e-05 -7.9769813e-05 4.7560602e-05 -0.00015511051 -200.56834 0 Loop time of 6.8984 on 1 procs for 656 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.568329166 -200.568339275 -200.568339275 Force two-norm initial, final = 0.0456905 8.28505e-07 Force max component initial, final = 0.029372 6.28227e-07 Final line search alpha, max atom move = 1 6.28227e-07 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5055 | 6.5055 | 6.5055 | 0.0 | 94.30 Neigh | 0.023696 | 0.023696 | 0.023696 | 0.0 | 0.34 Comm | 0.12746 | 0.12746 | 0.12746 | 0.0 | 1.85 Output | 0.00040078 | 0.00040078 | 0.00040078 | 0.0 | 0.01 Modify | 0.0013912 | 0.0013912 | 0.0013912 | 0.0 | 0.02 Other | | 0.2399 | | | 3.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74154 ave 74154 max 74154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74154 Ave neighs/atom = 639.259 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 : 1333537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333537 -200.57244 -200.57244 -1.239108 8.2156027 -4.9188699 -7.0140569 -200.57244 0 1333600 -200.57245 -200.57245 0.066963733 0.020622925 0.056473054 0.12379522 -200.57245 0 1333700 -200.57246 -200.57246 -0.028805664 0.027781927 -0.035504062 -0.078694857 -200.57246 0 1333800 -200.57246 -200.57246 -0.024332942 -0.087271363 0.11544511 -0.10117258 -200.57246 0 1333900 -200.57246 -200.57246 -0.0028725555 0.015152052 -0.010685508 -0.01308421 -200.57246 0 1334000 -200.57246 -200.57246 0.0064458733 0.016382427 -0.0011694006 0.0041245936 -200.57246 0 1334100 -200.57246 -200.57246 0.0056374008 -0.0008915505 0.007411951 0.010391802 -200.57246 0 1334200 -200.57246 -200.57246 -0.00049028798 0.0019028603 0.00076753579 -0.00414126 -200.57246 0 1334300 -200.57246 -200.57246 -0.0014230916 -0.0017987407 -0.0012996847 -0.0011708492 -200.57246 0 1334400 -200.57246 -200.57246 0.0004832212 0.00064767099 0.00079922667 2.7659232e-06 -200.57246 0 1334500 -200.57246 -200.57246 0.00049633584 0.00022207351 0.0001659677 0.0011009663 -200.57246 0 1334600 -200.57246 -200.57246 -0.00033873601 -0.00027820411 -0.00039069879 -0.00034730513 -200.57246 0 1334700 -200.57246 -200.57246 0.00030277264 0.00023519047 0.00014125511 0.00053187235 -200.57246 0 1334800 -200.57246 -200.57246 -0.00024810512 8.4192731e-05 -0.00022939423 -0.00059911386 -200.57246 0 1334864 -200.57246 -200.57246 -9.8644404e-05 -2.6989867e-05 0.00015929702 -0.00042824037 -200.57246 0 Loop time of 13.8939 on 1 procs for 1327 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.572444339 -200.572455311 -200.572455311 Force two-norm initial, final = 0.048519 2.3418e-06 Force max component initial, final = 0.0332757 1.73453e-06 Final line search alpha, max atom move = 1 1.73453e-06 Iterations, force evaluations = 1327 2654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.138 | 13.138 | 13.138 | 0.0 | 94.56 Neigh | 0.019266 | 0.019266 | 0.019266 | 0.0 | 0.14 Comm | 0.20664 | 0.20664 | 0.20664 | 0.0 | 1.49 Output | 0.00074935 | 0.00074935 | 0.00074935 | 0.0 | 0.01 Modify | 0.002779 | 0.002779 | 0.002779 | 0.0 | 0.02 Other | | 0.5264 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74158 ave 74158 max 74158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74158 Ave neighs/atom = 639.293 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 : 1334864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334864 -200.58394 -200.58394 -3.7444876 23.158238 -14.349263 -20.042438 -200.58394 0 1334900 -200.58401 -200.58401 -0.03364669 -0.038356329 -0.0096538392 -0.052929902 -200.58401 0 1335000 -200.58401 -200.58401 0.0076862253 0.022787732 -0.020098204 0.020369149 -200.58401 0 1335100 -200.58401 -200.58401 0.007896187 0.013785697 0.042990646 -0.033087781 -200.58401 0 1335200 -200.58401 -200.58401 2.7852988e-05 -0.00021389394 -2.8019076e-05 0.00032547199 -200.58401 0 1335300 -200.58401 -200.58401 -2.4910674e-06 -2.9685731e-06 -2.2212071e-06 -2.283422e-06 -200.58401 0 1335356 -200.58401 -200.58401 2.7922655e-09 -7.7726808e-08 -7.6982187e-08 1.6308579e-07 -200.58401 0 Loop time of 5.20056 on 1 procs for 492 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.583937439 -200.584011206 -200.584011206 Force two-norm initial, final = 0.137979 9.41865e-10 Force max component initial, final = 0.0937969 6.60572e-10 Final line search alpha, max atom move = 1 6.60572e-10 Iterations, force evaluations = 492 983 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8279 | 4.8279 | 4.8279 | 0.0 | 92.83 Neigh | 0.082644 | 0.082644 | 0.082644 | 0.0 | 1.59 Comm | 0.087206 | 0.087206 | 0.087206 | 0.0 | 1.68 Output | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.01 Modify | 0.0010104 | 0.0010104 | 0.0010104 | 0.0 | 0.02 Other | | 0.2015 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9371 ave 9371 max 9371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74154 ave 74154 max 74154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74154 Ave neighs/atom = 639.259 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 : 1335356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335356 -200.60183 -200.60183 -6.003758 36.827616 -23.344203 -31.494687 -200.60183 0 1335400 -200.602 -200.602 -0.8063671 -0.032882037 -0.99127928 -1.39494 -200.602 0 1335500 -200.60201 -200.60201 0.059476365 0.16902803 -0.038093476 0.047494543 -200.60201 0 1335600 -200.60201 -200.60201 -0.30166573 -0.62547433 -0.40773605 0.1282132 -200.60201 0 1335700 -200.60201 -200.60201 -0.026531077 -0.021640239 -0.21057577 0.15262278 -200.60201 0 1335800 -200.60201 -200.60201 -0.046059486 -0.037252016 -0.028098512 -0.07282793 -200.60201 0 1335900 -200.60201 -200.60201 -0.00024972453 -0.00020022518 -0.00045094682 -9.8001591e-05 -200.60201 0 1336000 -200.60201 -200.60201 -8.0443359e-06 1.669788e-05 -3.0424866e-06 -3.7788401e-05 -200.60201 0 1336100 -200.60201 -200.60201 5.4352348e-08 1.3947886e-07 -1.587908e-07 1.8236899e-07 -200.60201 0 1336200 -200.60201 -200.60201 -2.7608638e-09 -4.5217494e-08 -4.7453416e-08 8.4388319e-08 -200.60201 0 1336300 -200.60201 -200.60201 1.6875611e-09 -6.9731852e-10 1.3074013e-09 4.4526006e-09 -200.60201 0 1336400 -200.60201 -200.60201 -2.4952481e-10 2.900059e-10 -9.4277554e-10 -9.5804771e-11 -200.60201 0 1336428 -200.60201 -200.60201 1.4478925e-10 1.2024845e-10 1.0162834e-10 2.1249097e-10 -200.60201 0 Loop time of 11.2334 on 1 procs for 1072 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.60183146 -200.60200883 -200.60200883 Force two-norm initial, final = 0.219327 1.66169e-12 Force max component initial, final = 0.149157 8.60679e-13 Final line search alpha, max atom move = 1 8.60679e-13 Iterations, force evaluations = 1072 2143 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.501 | 10.501 | 10.501 | 0.0 | 93.48 Neigh | 0.078652 | 0.078652 | 0.078652 | 0.0 | 0.70 Comm | 0.18918 | 0.18918 | 0.18918 | 0.0 | 1.68 Output | 0.00067282 | 0.00067282 | 0.00067282 | 0.0 | 0.01 Modify | 0.0022161 | 0.0022161 | 0.0022161 | 0.0 | 0.02 Other | | 0.4613 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74134 ave 74134 max 74134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74134 Ave neighs/atom = 639.086 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 : 1336428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336428 -200.6245 -200.6245 -7.3594816 49.110333 -31.682274 -39.506504 -200.6245 0 1336500 -200.62478 -200.62478 0.23698883 -0.01957902 1.2954968 -0.56495128 -200.62478 0 1336600 -200.62478 -200.62478 -0.17981322 0.0090139854 -0.31052435 -0.23792928 -200.62478 0 1336700 -200.62478 -200.62478 -0.17151899 -0.22705936 -0.1976975 -0.089800121 -200.62478 0 1336800 -200.62478 -200.62478 -0.020418908 -0.0011727657 -0.028227887 -0.031856071 -200.62478 0 1336900 -200.62479 -200.62479 0.04101276 0.10208583 -0.043513333 0.064465787 -200.62479 0 1337000 -200.62479 -200.62479 -0.0042195874 -0.019126932 0.021983073 -0.015514903 -200.62479 0 1337100 -200.62479 -200.62479 0.016566912 -0.012163847 0.034060227 0.027804355 -200.62479 0 1337200 -200.62479 -200.62479 0.0028837735 0.016419901 -0.024876543 0.017107963 -200.62479 0 1337220 -200.62479 -200.62479 0.0013717141 -0.0011356893 0.001939575 0.0033112565 -200.62479 0 Loop time of 8.40494 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 = -200.624497044 -200.62478506 -200.62478506 Force two-norm initial, final = 0.287481 2.84582e-05 Force max component initial, final = 0.198893 1.34116e-05 Final line search alpha, max atom move = 1 1.34116e-05 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.772 | 7.772 | 7.772 | 0.0 | 92.47 Neigh | 0.14087 | 0.14087 | 0.14087 | 0.0 | 1.68 Comm | 0.11384 | 0.11384 | 0.11384 | 0.0 | 1.35 Output | 0.00048089 | 0.00048089 | 0.00048089 | 0.0 | 0.01 Modify | 0.0016308 | 0.0016308 | 0.0016308 | 0.0 | 0.02 Other | | 0.3762 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73934 ave 73934 max 73934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73934 Ave neighs/atom = 637.362 Neighbor list builds = 45 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 : 1337220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337220 -200.64963 -200.64963 -8.3455231 58.17476 -39.342335 -43.868995 -200.64963 0 1337300 -200.64998 -200.64998 1.4431769 1.8892874 0.22250092 2.2177425 -200.64998 0 1337400 -200.64999 -200.64999 -0.043608507 0.49727824 -0.30703935 -0.32106441 -200.64999 0 1337500 -200.64999 -200.64999 -0.058862266 0.0015357847 -0.15996305 -0.018159536 -200.64999 0 1337600 -200.64999 -200.64999 0.0094809794 -0.014779492 -0.024110419 0.067332848 -200.64999 0 1337700 -200.64999 -200.64999 -0.0011914207 -0.0013729197 0.012495977 -0.014697319 -200.64999 0 1337800 -200.64999 -200.64999 0.00039141208 -0.0013454136 -0.0030016906 0.0055213404 -200.64999 0 1337900 -200.64999 -200.64999 -0.00027209714 0.00033552359 -0.00276054 0.001608725 -200.64999 0 1337906 -200.64999 -200.64999 -0.0034447564 -0.0042904637 -0.0039257193 -0.0021180861 -200.64999 0 Loop time of 7.33332 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 = -200.649627355 -200.649995 -200.649995 Force two-norm initial, final = 0.337189 2.60773e-05 Force max component initial, final = 0.235588 1.73678e-05 Final line search alpha, max atom move = 1 1.73678e-05 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7233 | 6.7233 | 6.7233 | 0.0 | 91.68 Neigh | 0.1997 | 0.1997 | 0.1997 | 0.0 | 2.72 Comm | 0.10429 | 0.10429 | 0.10429 | 0.0 | 1.42 Output | 0.00039411 | 0.00039411 | 0.00039411 | 0.0 | 0.01 Modify | 0.00139 | 0.00139 | 0.00139 | 0.0 | 0.02 Other | | 0.3042 | | | 4.15 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: 74166 ave 74166 max 74166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74166 Ave neighs/atom = 639.362 Neighbor list builds = 66 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1337906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337906 -200.67426 -200.67426 -8.0317666 64.321671 -45.855498 -42.561472 -200.67426 0 1338000 -200.67463 -200.67463 0.19257703 -1.788996 -0.070087848 2.4368149 -200.67463 0 1338100 -200.67464 -200.67464 0.011967246 -0.2539194 0.48547593 -0.19565479 -200.67464 0 1338200 -200.67464 -200.67464 -0.011812971 0.074657789 -0.21865661 0.1085599 -200.67464 0 1338300 -200.67464 -200.67464 0.014056327 -0.1181442 0.11296875 0.047344433 -200.67464 0 1338400 -200.67464 -200.67464 -0.00011586414 -0.0018885846 0.002274644 -0.0007336519 -200.67464 0 1338500 -200.67464 -200.67464 -0.00066342964 -0.0007211492 -0.0025061326 0.0012369929 -200.67464 0 1338600 -200.67464 -200.67464 -0.0014777841 -0.0018738044 -0.00038669293 -0.0021728548 -200.67464 0 1338612 -200.67464 -200.67464 5.5515309e-08 2.9426366e-06 -1.231784e-05 9.5417493e-06 -200.67464 0 Loop time of 7.52042 on 1 procs for 706 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.674264694 -200.674638907 -200.674638907 Force two-norm initial, final = 0.364993 9.82789e-07 Force max component initial, final = 0.260465 1.99569e-07 Final line search alpha, max atom move = 0.5 9.97844e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9717 | 6.9717 | 6.9717 | 0.0 | 92.70 Neigh | 0.15494 | 0.15494 | 0.15494 | 0.0 | 2.06 Comm | 0.11467 | 0.11467 | 0.11467 | 0.0 | 1.52 Output | 0.00042963 | 0.00042963 | 0.00042963 | 0.0 | 0.01 Modify | 0.0014617 | 0.0014617 | 0.0014617 | 0.0 | 0.02 Other | | 0.2773 | | | 3.69 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: 74130 ave 74130 max 74130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74130 Ave neighs/atom = 639.052 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 : 1338612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338612 -200.69489 -200.69489 -6.8825014 66.251021 -51.060184 -35.838341 -200.69489 0 1338700 -200.69517 -200.69517 0.38474391 -0.50934628 0.41073997 1.2528381 -200.69517 0 1338800 -200.69519 -200.69519 -0.031627904 -0.61337705 0.24403871 0.27445463 -200.69519 0 1338900 -200.69519 -200.69519 -0.074143493 0.24888057 -0.16650564 -0.30480541 -200.69519 0 1339000 -200.69519 -200.69519 -0.018220098 0.020554749 0.35821247 -0.43342751 -200.69519 0 1339100 -200.69519 -200.69519 -0.0001896859 0.0081313019 0.0025804552 -0.011280815 -200.69519 0 1339200 -200.69519 -200.69519 8.7144765e-05 0.0044183054 0.0052232596 -0.0093801307 -200.69519 0 1339300 -200.69519 -200.69519 0.0021213427 -0.013794177 -0.0072699536 0.027428158 -200.69519 0 1339400 -200.69519 -200.69519 -1.5864566e-05 -0.00051146628 0.00038412407 7.9748508e-05 -200.69519 0 1339500 -200.69519 -200.69519 6.0492422e-08 5.4013911e-08 5.6789113e-08 7.0674241e-08 -200.69519 0 1339600 -200.69519 -200.69519 1.8275293e-09 6.1865378e-09 1.744929e-10 -8.7844283e-10 -200.69519 0 1339640 -200.69519 -200.69519 -1.3573989e-10 -9.4033667e-10 2.3595926e-09 -1.8264756e-09 -200.69519 0 Loop time of 10.8644 on 1 procs for 1028 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.694891087 -200.695189604 -200.695189604 Force two-norm initial, final = 0.369605 1.30659e-11 Force max component initial, final = 0.268262 9.55689e-12 Final line search alpha, max atom move = 1 9.55689e-12 Iterations, force evaluations = 1028 2056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.087 | 10.087 | 10.087 | 0.0 | 92.84 Neigh | 0.18653 | 0.18653 | 0.18653 | 0.0 | 1.72 Comm | 0.14863 | 0.14863 | 0.14863 | 0.0 | 1.37 Output | 0.00057554 | 0.00057554 | 0.00057554 | 0.0 | 0.01 Modify | 0.0020628 | 0.0020628 | 0.0020628 | 0.0 | 0.02 Other | | 0.4401 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74350 ave 74350 max 74350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74350 Ave neighs/atom = 640.948 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 : 1339640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339640 -200.70766 -200.70766 -3.9434543 64.129903 -54.235577 -21.724689 -200.70766 0 1339700 -200.70784 -200.70784 0.055054032 0.42736502 -0.7884182 0.52621528 -200.70784 0 1339800 -200.70784 -200.70784 0.17597673 0.15744929 0.27915358 0.091327311 -200.70784 0 1339900 -200.70784 -200.70784 0.18027136 0.40039953 -0.18274939 0.32316394 -200.70784 0 1340000 -200.70784 -200.70784 -0.0043824439 -0.052774563 0.035866735 0.0037604963 -200.70784 0 1340100 -200.70784 -200.70784 -0.0012320177 0.0064668257 0.01086048 -0.021023359 -200.70784 0 1340200 -200.70784 -200.70784 0.0011497284 0.0007727126 0.0010812413 0.0015952313 -200.70784 0 1340300 -200.70784 -200.70784 -9.8310275e-05 0.00013301408 -0.00029492473 -0.00013302017 -200.70784 0 1340400 -200.70784 -200.70784 3.0485124e-07 1.4060549e-06 4.9351709e-07 -9.8501827e-07 -200.70784 0 1340500 -200.70784 -200.70784 1.2925341e-08 1.6499903e-08 1.5967058e-08 6.3090618e-09 -200.70784 0 1340600 -200.70784 -200.70784 -2.8025269e-09 -3.8950265e-09 1.8750255e-09 -6.3875797e-09 -200.70784 0 1340700 -200.70784 -200.70784 -7.0132963e-09 -6.9923346e-09 -6.6793088e-09 -7.3682455e-09 -200.70784 0 1340757 -200.70784 -200.70784 6.0805347e-09 4.4647195e-09 9.4015354e-09 4.3753493e-09 -200.70784 0 Loop time of 11.6431 on 1 procs for 1117 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 = -200.707664444 -200.707838837 -200.707838837 Force two-norm initial, final = 0.351731 4.59689e-11 Force max component initial, final = 0.259658 3.80783e-11 Final line search alpha, max atom move = 1 3.80783e-11 Iterations, force evaluations = 1117 2234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.972 | 10.972 | 10.972 | 0.0 | 94.24 Neigh | 0.07396 | 0.07396 | 0.07396 | 0.0 | 0.64 Comm | 0.17751 | 0.17751 | 0.17751 | 0.0 | 1.52 Output | 0.00063205 | 0.00063205 | 0.00063205 | 0.0 | 0.01 Modify | 0.0022521 | 0.0022521 | 0.0022521 | 0.0 | 0.02 Other | | 0.4164 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74758 ave 74758 max 74758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74758 Ave neighs/atom = 644.466 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 : 1340757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340757 -200.70891 -200.70891 -0.50482838 56.524742 -55.757789 -2.2814379 -200.70891 0 1340800 -200.70899 -200.70899 -0.29044073 -0.19900534 -0.24928475 -0.42303211 -200.70899 0 1340900 -200.709 -200.709 -0.032295463 0.072015829 -0.050467348 -0.11843487 -200.709 0 1341000 -200.709 -200.709 0.0068711946 0.054397183 -0.04111393 0.0073303314 -200.709 0 1341100 -200.709 -200.709 0.040394508 0.11611678 -0.00027568261 0.0053424321 -200.709 0 1341200 -200.709 -200.709 -0.0068178671 0.0069539055 -0.068152848 0.040745342 -200.709 0 1341300 -200.709 -200.709 0.0015318171 0.002046599 -0.00055414705 0.0031029995 -200.709 0 1341400 -200.709 -200.709 0.00073743077 0.0013286264 0.0004510217 0.00043264422 -200.709 0 1341500 -200.709 -200.709 1.9797796e-07 6.6432194e-06 -3.1007976e-05 2.4958691e-05 -200.709 0 1341600 -200.709 -200.709 -7.8345024e-07 -1.1318973e-06 3.7209767e-07 -1.5905511e-06 -200.709 0 1341617 -200.709 -200.709 5.5083992e-07 -7.6263854e-07 1.4766829e-06 9.3847544e-07 -200.709 0 Loop time of 8.93643 on 1 procs for 860 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.708906801 -200.708995571 -200.708995571 Force two-norm initial, final = 0.321647 7.96174e-09 Force max component initial, final = 0.228858 5.9809e-09 Final line search alpha, max atom move = 1 5.9809e-09 Iterations, force evaluations = 860 1719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4051 | 8.4051 | 8.4051 | 0.0 | 94.05 Neigh | 0.011489 | 0.011489 | 0.011489 | 0.0 | 0.13 Comm | 0.12343 | 0.12343 | 0.12343 | 0.0 | 1.38 Output | 0.00051689 | 0.00051689 | 0.00051689 | 0.0 | 0.01 Modify | 0.001786 | 0.001786 | 0.001786 | 0.0 | 0.02 Other | | 0.3941 | | | 4.41 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: 74742 ave 74742 max 74742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74742 Ave neighs/atom = 644.328 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 : 1341617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341617 -200.69567 -200.69567 4.5230885 45.056389 -54.691687 23.204564 -200.69567 0 1341700 -200.69582 -200.69582 -0.7975821 -0.99161704 -0.37540576 -1.0257235 -200.69582 0 1341800 -200.69582 -200.69582 0.21969503 0.19514135 0.66836455 -0.2044208 -200.69582 0 1341900 -200.69583 -200.69583 -0.27588493 -0.38020344 -0.19063833 -0.25681302 -200.69583 0 1342000 -200.69583 -200.69583 0.019241845 -0.016032343 0.23618112 -0.16242324 -200.69583 0 1342100 -200.69583 -200.69583 -0.00068641899 -0.00053131912 -8.7144768e-06 -0.0015192234 -200.69583 0 1342200 -200.69583 -200.69583 0.00064702058 -0.0029203613 0.0015495688 0.0033118542 -200.69583 0 1342273 -200.69583 -200.69583 -5.7519153e-05 -6.2528984e-05 -0.00016052581 5.0497338e-05 -200.69583 0 Loop time of 6.88145 on 1 procs for 656 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.695667213 -200.695826229 -200.695826229 Force two-norm initial, final = 0.302546 7.30139e-07 Force max component initial, final = 0.221436 6.50179e-07 Final line search alpha, max atom move = 1 6.50179e-07 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3871 | 6.3871 | 6.3871 | 0.0 | 92.82 Neigh | 0.091296 | 0.091296 | 0.091296 | 0.0 | 1.33 Comm | 0.1372 | 0.1372 | 0.1372 | 0.0 | 1.99 Output | 0.00038481 | 0.00038481 | 0.00038481 | 0.0 | 0.01 Modify | 0.0013323 | 0.0013323 | 0.0013323 | 0.0 | 0.02 Other | | 0.2641 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74782 ave 74782 max 74782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74782 Ave neighs/atom = 644.672 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 : 1342273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342273 -200.6664 -200.6664 9.7704673 29.49031 -51.695782 51.516874 -200.6664 0 1342300 -200.66683 -200.66683 -1.1507403 0.78735917 7.3033168 -11.542897 -200.66683 0 1342400 -200.66687 -200.66687 0.65272808 0.35282868 1.7922303 -0.18687474 -200.66687 0 1342500 -200.66687 -200.66687 0.011309361 0.066447017 -0.12415813 0.091639196 -200.66687 0 1342600 -200.66687 -200.66687 0.034094274 -0.044586826 0.28850254 -0.14163289 -200.66687 0 1342700 -200.66687 -200.66687 0.073922537 0.020278629 0.13115116 0.070337824 -200.66687 0 1342800 -200.66687 -200.66687 -8.0228148e-05 0.006168038 -0.0036459802 -0.0027627422 -200.66687 0 1342896 -200.66687 -200.66687 -0.001075273 0.00043754085 0.00043953156 -0.0041028915 -200.66687 0 Loop time of 6.69361 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 = -200.66639525 -200.666871985 -200.666871985 Force two-norm initial, final = 0.321529 2.78774e-05 Force max component initial, final = 0.209314 1.66103e-05 Final line search alpha, max atom move = 1 1.66103e-05 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0902 | 6.0902 | 6.0902 | 0.0 | 90.99 Neigh | 0.20302 | 0.20302 | 0.20302 | 0.0 | 3.03 Comm | 0.091012 | 0.091012 | 0.091012 | 0.0 | 1.36 Output | 0.00035 | 0.00035 | 0.00035 | 0.0 | 0.01 Modify | 0.0012662 | 0.0012662 | 0.0012662 | 0.0 | 0.02 Other | | 0.3077 | | | 4.60 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: 74910 ave 74910 max 74910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74910 Ave neighs/atom = 645.776 Neighbor list builds = 72 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1342896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342896 -200.62131 -200.62131 15.007003 11.843722 -47.365024 80.542313 -200.62131 0 1342900 -200.62193 -200.62193 23.724313 -18.977801 48.97668 41.174059 -200.62193 0 1343000 -200.62232 -200.62232 -1.7960761 -1.2133396 0.15077962 -4.3256682 -200.62232 0 1343100 -200.62235 -200.62235 0.30170636 0.34692259 0.076041901 0.4821546 -200.62235 0 1343200 -200.62235 -200.62235 0.036047777 0.024475805 0.047607542 0.036059983 -200.62235 0 1343300 -200.62235 -200.62235 0.0048684231 -0.0010537848 0.004651476 0.011007578 -200.62235 0 1343400 -200.62235 -200.62235 0.006740286 0.002139714 0.0056069339 0.01247421 -200.62235 0 1343500 -200.62235 -200.62235 0.00019717218 0.00036764841 -0.00048398148 0.00070784961 -200.62235 0 1343600 -200.62235 -200.62235 1.9555789e-05 0.00024737811 -0.00023633901 4.762827e-05 -200.62235 0 1343700 -200.62235 -200.62235 -7.534101e-07 -6.4838056e-08 -1.0341359e-06 -1.1612563e-06 -200.62235 0 1343721 -200.62235 -200.62235 3.555983e-08 3.7996645e-08 3.6106081e-08 3.2576763e-08 -200.62235 0 Loop time of 9.05581 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 = -200.6213061 -200.622354308 -200.622354308 Force two-norm initial, final = 0.386967 4.07016e-10 Force max component initial, final = 0.326139 1.53872e-10 Final line search alpha, max atom move = 1 1.53872e-10 Iterations, force evaluations = 825 1649 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0405 | 8.0405 | 8.0405 | 0.0 | 88.79 Neigh | 0.45463 | 0.45463 | 0.45463 | 0.0 | 5.02 Comm | 0.18091 | 0.18091 | 0.18091 | 0.0 | 2.00 Output | 0.00050521 | 0.00050521 | 0.00050521 | 0.0 | 0.01 Modify | 0.0017197 | 0.0017197 | 0.0017197 | 0.0 | 0.02 Other | | 0.3775 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74886 ave 74886 max 74886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74886 Ave neighs/atom = 645.569 Neighbor list builds = 157 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 : 1343721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343721 -200.56242 -200.56242 19.696769 -6.2654028 -41.720329 107.07604 -200.56242 0 1343800 -200.56412 -200.56412 0.76112601 2.0143771 -1.515975 1.7849759 -200.56412 0 1343900 -200.56415 -200.56415 -0.50881847 0.090881297 -2.0763337 0.45899699 -200.56415 0 1344000 -200.56416 -200.56416 -0.54269466 -0.06726305 -0.21338155 -1.3474394 -200.56416 0 1344100 -200.56418 -200.56418 -0.21040918 -0.49449697 -0.49941343 0.36268287 -200.56418 0 1344200 -200.56418 -200.56418 -0.41776016 -0.58542562 -0.42070045 -0.24715441 -200.56418 0 1344300 -200.56418 -200.56418 -0.246269 0.060963649 -0.091076013 -0.70869465 -200.56418 0 1344400 -200.56418 -200.56418 0.07843094 0.062497221 0.061773904 0.11102169 -200.56418 0 1344500 -200.56418 -200.56418 -0.0021421099 -0.0068550509 -0.00078144299 0.0012101642 -200.56418 0 1344600 -200.56418 -200.56418 0.00061998969 0.00076057662 0.00057631789 0.00052307457 -200.56418 0 1344700 -200.56418 -200.56418 3.0667458e-06 3.7865713e-05 8.4733412e-06 -3.7138816e-05 -200.56418 0 1344800 -200.56418 -200.56418 3.9984073e-08 3.9925461e-07 -1.8579266e-07 -9.3509733e-08 -200.56418 0 1344900 -200.56418 -200.56418 1.0799268e-09 3.9485135e-10 1.4588355e-09 1.3860935e-09 -200.56418 0 1345000 -200.56418 -200.56418 -5.4663447e-09 -6.7732879e-09 -9.1693475e-09 -4.5639868e-10 -200.56418 0 1345100 -200.56418 -200.56418 8.9504533e-10 1.6790782e-09 1.2518985e-09 -2.4584068e-10 -200.56418 0 1345111 -200.56418 -200.56418 -1.5797803e-09 -2.1314963e-09 1.6524317e-09 -4.2602763e-09 -200.56418 0 Loop time of 14.8205 on 1 procs for 1390 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.562418244 -200.564183107 -200.564183107 Force two-norm initial, final = 0.474015 2.05521e-11 Force max component initial, final = 0.433637 1.72492e-11 Final line search alpha, max atom move = 1 1.72492e-11 Iterations, force evaluations = 1390 2780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.511 | 13.511 | 13.511 | 0.0 | 91.16 Neigh | 0.3865 | 0.3865 | 0.3865 | 0.0 | 2.61 Comm | 0.27779 | 0.27779 | 0.27779 | 0.0 | 1.87 Output | 0.0090392 | 0.0090392 | 0.0090392 | 0.0 | 0.06 Modify | 0.0027902 | 0.0027902 | 0.0027902 | 0.0 | 0.02 Other | | 0.6337 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74870 ave 74870 max 74870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74870 Ave neighs/atom = 645.431 Neighbor list builds = 127 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 : 1345111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345111 -200.49309 -200.49309 23.493623 -22.729644 -35.477401 128.68791 -200.49309 0 1345200 -200.49551 -200.49551 -1.8567967 -2.2567813 -1.5872432 -1.7263657 -200.49551 0 1345300 -200.49554 -200.49554 0.26997586 -0.10880435 0.19697163 0.72176031 -200.49554 0 1345400 -200.49554 -200.49554 0.0060948319 -0.090581525 0.059605992 0.049260029 -200.49554 0 1345500 -200.49554 -200.49554 0.090916286 -0.042620271 0.19096315 0.12440598 -200.49554 0 1345600 -200.49554 -200.49554 2.4948755e-05 1.7362549e-05 -4.843007e-05 0.00010591379 -200.49554 0 1345700 -200.49554 -200.49554 1.7496988e-06 4.1865597e-06 3.2413425e-06 -2.1788057e-06 -200.49554 0 1345800 -200.49554 -200.49554 3.9907458e-08 -7.2181184e-08 -1.3566931e-07 3.2757287e-07 -200.49554 0 1345894 -200.49554 -200.49554 -5.168033e-09 -3.7772131e-09 -1.82232e-09 -9.9045659e-09 -200.49554 0 Loop time of 8.41726 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 = linesearch alpha is zero Energy initial, next-to-last, final = -200.493093184 -200.495544628 -200.495544628 Force two-norm initial, final = 0.558045 2.0713e-10 Force max component initial, final = 0.521251 4.53359e-11 Final line search alpha, max atom move = 0.5 2.2668e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7307 | 7.7307 | 7.7307 | 0.0 | 91.84 Neigh | 0.20931 | 0.20931 | 0.20931 | 0.0 | 2.49 Comm | 0.1505 | 0.1505 | 0.1505 | 0.0 | 1.79 Output | 0.00043917 | 0.00043917 | 0.00043917 | 0.0 | 0.01 Modify | 0.0016079 | 0.0016079 | 0.0016079 | 0.0 | 0.02 Other | | 0.3246 | | | 3.86 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: 74870 ave 74870 max 74870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74870 Ave neighs/atom = 645.431 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 : 1345894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345894 -200.41737 -200.41737 25.832997 -36.505691 -29.476427 143.48111 -200.41737 0 1345900 -200.41928 -200.41928 0.63491182 -1.7489933 1.1131318 2.540597 -200.41928 0 1346000 -200.42029 -200.42029 -3.765033 -5.7018969 -7.4784981 1.8852961 -200.42029 0 1346100 -200.42031 -200.42031 -0.1923656 -0.7419699 -0.31110245 0.47597553 -200.42031 0 1346200 -200.42031 -200.42031 -0.16888978 -0.14249692 -0.55868372 0.1945113 -200.42031 0 1346300 -200.42032 -200.42032 -0.010923117 0.080682047 -0.050227801 -0.063223599 -200.42032 0 1346400 -200.42032 -200.42032 0.0038874741 0.021838151 0.12985343 -0.14002916 -200.42032 0 1346500 -200.42032 -200.42032 0.022584563 0.0058136288 0.037452037 0.024488024 -200.42032 0 1346600 -200.42032 -200.42032 0.021693143 -0.0068337682 -0.014360077 0.086273275 -200.42032 0 1346700 -200.42032 -200.42032 -2.6295341e-05 0.0003760321 -0.00022274709 -0.00023217103 -200.42032 0 1346800 -200.42032 -200.42032 6.1293225e-08 -7.0910839e-07 1.2830252e-06 -3.9003712e-07 -200.42032 0 1346900 -200.42032 -200.42032 1.5420978e-09 -2.6345845e-09 3.7934319e-09 3.4674459e-09 -200.42032 0 1346948 -200.42032 -200.42032 4.2752221e-10 2.9899281e-10 8.2929737e-11 9.0064408e-10 -200.42032 0 Loop time of 11.3887 on 1 procs for 1054 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.417371436 -200.420315166 -200.420315166 Force two-norm initial, final = 0.622072 4.52332e-12 Force max component initial, final = 0.581295 3.64785e-12 Final line search alpha, max atom move = 1 3.64785e-12 Iterations, force evaluations = 1054 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.315 | 10.315 | 10.315 | 0.0 | 90.57 Neigh | 0.37982 | 0.37982 | 0.37982 | 0.0 | 3.34 Comm | 0.16972 | 0.16972 | 0.16972 | 0.0 | 1.49 Output | 0.00061083 | 0.00061083 | 0.00061083 | 0.0 | 0.01 Modify | 0.0021138 | 0.0021138 | 0.0021138 | 0.0 | 0.02 Other | | 0.5218 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74890 ave 74890 max 74890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74890 Ave neighs/atom = 645.603 Neighbor list builds = 144 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1346948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346948 -200.33932 -200.33932 27.219439 -46.275164 -23.718524 151.652 -200.33932 0 1347000 -200.34237 -200.34237 -2.6475796 6.4493537 -17.292943 2.9008507 -200.34237 0 1347100 -200.34248 -200.34248 0.13513815 -0.48842422 0.64200253 0.25183614 -200.34248 0 1347200 -200.34248 -200.34248 0.21587187 0.17719103 0.49868803 -0.028263441 -200.34248 0 1347300 -200.34248 -200.34248 0.25229008 -0.20271242 0.51836055 0.4412221 -200.34248 0 1347400 -200.34248 -200.34248 0.061278186 0.066549893 0.042930687 0.074353978 -200.34248 0 1347500 -200.34248 -200.34248 0.00036763313 0.00080459575 -0.00060061869 0.00089892233 -200.34248 0 1347600 -200.34248 -200.34248 1.4688185e-05 1.1108765e-06 -6.4166698e-06 4.9370348e-05 -200.34248 0 1347654 -200.34248 -200.34248 -4.828788e-09 1.9573787e-08 -3.4524602e-08 4.6445096e-10 -200.34248 0 Loop time of 7.57543 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.339324705 -200.342482746 -200.342482746 Force two-norm initial, final = 0.660396 1.12441e-08 Force max component initial, final = 0.614548 2.9403e-09 Final line search alpha, max atom move = 0.5 1.47015e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9548 | 6.9548 | 6.9548 | 0.0 | 91.81 Neigh | 0.21534 | 0.21534 | 0.21534 | 0.0 | 2.84 Comm | 0.14087 | 0.14087 | 0.14087 | 0.0 | 1.86 Output | 0.00039959 | 0.00039959 | 0.00039959 | 0.0 | 0.01 Modify | 0.0014217 | 0.0014217 | 0.0014217 | 0.0 | 0.02 Other | | 0.2626 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74962 ave 74962 max 74962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74962 Ave neighs/atom = 646.224 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 : 1347654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347654 -200.26265 -200.26265 27.173382 -51.609889 -18.672858 151.80289 -200.26265 0 1347700 -200.26557 -200.26557 -0.5172703 -0.43356081 -1.1393771 0.021127049 -200.26557 0 1347800 -200.26571 -200.26571 0.11803891 -0.58835329 0.38775612 0.5547139 -200.26571 0 1347900 -200.26572 -200.26572 0.50868515 0.44826433 0.44650076 0.63129037 -200.26572 0 1348000 -200.26572 -200.26572 0.018071895 -0.16512179 0.39361542 -0.17427795 -200.26572 0 1348100 -200.26572 -200.26572 0.0090346771 0.01284942 0.021342762 -0.0070881504 -200.26572 0 1348200 -200.26572 -200.26572 0.0039167947 0.0031110325 0.0040938938 0.0045454579 -200.26572 0 1348300 -200.26572 -200.26572 0.001436263 0.0022342651 0.0021192515 -4.4727675e-05 -200.26572 0 1348400 -200.26572 -200.26572 -4.0517998e-06 -2.4699226e-05 3.2889556e-05 -2.034573e-05 -200.26572 0 1348404 -200.26572 -200.26572 1.0802593e-06 3.5821707e-06 1.330805e-06 -1.6721978e-06 -200.26572 0 Loop time of 8.06372 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 = linesearch alpha is zero Energy initial, next-to-last, final = -200.262645799 -200.265719516 -200.265719516 Force two-norm initial, final = 0.664778 2.99892e-08 Force max component initial, final = 0.615323 1.4528e-08 Final line search alpha, max atom move = 0.5 7.26402e-09 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.392 | 7.392 | 7.392 | 0.0 | 91.67 Neigh | 0.22374 | 0.22374 | 0.22374 | 0.0 | 2.77 Comm | 0.14727 | 0.14727 | 0.14727 | 0.0 | 1.83 Output | 0.0004921 | 0.0004921 | 0.0004921 | 0.0 | 0.01 Modify | 0.0015273 | 0.0015273 | 0.0015273 | 0.0 | 0.02 Other | | 0.2987 | | | 3.70 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: 74934 ave 74934 max 74934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74934 Ave neighs/atom = 645.983 Neighbor list builds = 88 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1348404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348404 -200.27853 -200.27853 -4.3765923 0.68340766 10.874269 -24.687454 -200.27853 0 1348500 -200.27861 -200.27861 0.21872056 0.48447892 0.34574559 -0.17406285 -200.27861 0 1348600 -200.27861 -200.27861 0.035430774 0.43765961 0.099215774 -0.43058306 -200.27861 0 1348700 -200.27861 -200.27861 -0.23164878 -0.25442554 -0.19168128 -0.24883952 -200.27861 0 1348800 -200.27862 -200.27862 -0.028620921 0.056993584 -0.020622906 -0.12223344 -200.27862 0 1348900 -200.27862 -200.27862 0.012029781 0.015547236 -0.024094881 0.044636989 -200.27862 0 1349000 -200.27862 -200.27862 -0.0056618296 0.014764139 -0.011405362 -0.020344266 -200.27862 0 1349100 -200.27862 -200.27862 0.0074988949 0.016487538 0.020736794 -0.014727647 -200.27862 0 1349200 -200.27862 -200.27862 0.00062908765 0.002110563 -0.0015578007 0.0013345007 -200.27862 0 1349300 -200.27862 -200.27862 1.839109e-05 -0.00016362739 -2.5208015e-05 0.00024400867 -200.27862 0 1349400 -200.27862 -200.27862 1.1242373e-06 3.328252e-07 5.3984035e-07 2.5000463e-06 -200.27862 0 1349425 -200.27862 -200.27862 -3.1167355e-06 -1.5780807e-06 3.1746098e-06 -1.0946736e-05 -200.27862 0 Loop time of 10.6403 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 = -200.278531755 -200.278616046 -200.278616046 Force two-norm initial, final = 0.111043 4.69249e-08 Force max component initial, final = 0.100097 4.43858e-08 Final line search alpha, max atom move = 1 4.43858e-08 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9885 | 9.9885 | 9.9885 | 0.0 | 93.87 Neigh | 0.082305 | 0.082305 | 0.082305 | 0.0 | 0.77 Comm | 0.16018 | 0.16018 | 0.16018 | 0.0 | 1.51 Output | 0.00058341 | 0.00058341 | 0.00058341 | 0.0 | 0.01 Modify | 0.0020924 | 0.0020924 | 0.0020924 | 0.0 | 0.02 Other | | 0.4066 | | | 3.82 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: 75010 ave 75010 max 75010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75010 Ave neighs/atom = 646.638 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 : 1349425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349425 -200.20462 -200.20462 25.188634 -53.883628 -12.83899 142.28852 -200.20462 0 1349500 -200.20718 -200.20718 2.9044358 0.033742461 -2.5430329 11.222598 -200.20718 0 1349600 -200.20727 -200.20727 0.0699315 0.6839219 -0.68612304 0.21199564 -200.20727 0 1349700 -200.20727 -200.20727 -0.033922915 0.073268555 -0.015762238 -0.15927506 -200.20727 0 1349800 -200.20727 -200.20727 0.060774244 0.031418023 0.21335523 -0.062450526 -200.20727 0 1349900 -200.20727 -200.20727 0.039822127 0.009783979 0.031913476 0.077768927 -200.20727 0 1350000 -200.20727 -200.20727 0.021934761 0.020752144 0.0085527324 0.036499407 -200.20727 0 1350100 -200.20727 -200.20727 0.028697585 0.050931594 0.026143963 0.0090171975 -200.20727 0 1350148 -200.20727 -200.20727 0.0051604935 0.0085658965 0.0007130478 0.0062025363 -200.20727 0 Loop time of 7.94764 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 = -200.20462374 -200.207273745 -200.207273745 Force two-norm initial, final = 0.628658 4.41465e-05 Force max component initial, final = 0.576889 3.47476e-05 Final line search alpha, max atom move = 1 3.47476e-05 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0867 | 7.0867 | 7.0867 | 0.0 | 89.17 Neigh | 0.40847 | 0.40847 | 0.40847 | 0.0 | 5.14 Comm | 0.15121 | 0.15121 | 0.15121 | 0.0 | 1.90 Output | 0.00040722 | 0.00040722 | 0.00040722 | 0.0 | 0.01 Modify | 0.0014894 | 0.0014894 | 0.0014894 | 0.0 | 0.02 Other | | 0.2994 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74850 ave 74850 max 74850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74850 Ave neighs/atom = 645.259 Neighbor list builds = 140 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 : 1350148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350148 -200.14013 -200.14013 22.982108 -52.36961 -9.6067716 130.92271 -200.14013 0 1350200 -200.14219 -200.14219 -0.8745096 -2.2417804 3.572568 -3.9543164 -200.14219 0 1350300 -200.14231 -200.14231 -0.037397771 -1.2369963 0.23468517 0.89011786 -200.14231 0 1350400 -200.14232 -200.14232 0.44155332 0.53470652 -0.78420446 1.5741579 -200.14232 0 1350500 -200.14232 -200.14232 -0.10882269 -0.30526725 -0.6375359 0.6163351 -200.14232 0 1350600 -200.14232 -200.14232 -0.057252531 -0.23640403 0.05354532 0.011101115 -200.14232 0 1350700 -200.14232 -200.14232 -0.020689074 -0.042286094 -0.016465319 -0.0033158103 -200.14232 0 1350800 -200.14232 -200.14232 0.014954097 -0.020556633 0.035128157 0.030290768 -200.14232 0 1350900 -200.14232 -200.14232 -0.00059736591 -0.0026576963 -0.0040476372 0.0049132358 -200.14232 0 1351000 -200.14232 -200.14232 0.00907162 0.012055804 0.015621129 -0.00046207285 -200.14232 0 1351100 -200.14232 -200.14232 -8.9413493e-05 -0.00027648954 -9.2963686e-05 0.00010121275 -200.14232 0 1351200 -200.14232 -200.14232 2.497569e-05 2.9873354e-05 -8.6721224e-06 5.3725837e-05 -200.14232 0 1351300 -200.14232 -200.14232 5.3144405e-06 7.5140888e-05 2.8193251e-05 -8.7390817e-05 -200.14232 0 1351400 -200.14232 -200.14232 2.4953509e-08 6.6516123e-08 -2.4682265e-08 3.3026667e-08 -200.14232 0 1351500 -200.14232 -200.14232 -2.0152518e-08 -1.1875185e-08 -3.156883e-08 -1.7013539e-08 -200.14232 0 1351561 -200.14232 -200.14232 -9.7196597e-11 1.2659009e-11 -7.7511929e-10 4.7087049e-10 -200.14232 0 Loop time of 15.0858 on 1 procs for 1413 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.14013192 -200.14232497 -200.14232497 Force two-norm initial, final = 0.581797 5.95852e-12 Force max component initial, final = 0.530947 3.14398e-12 Final line search alpha, max atom move = 1 3.14398e-12 Iterations, force evaluations = 1413 2825 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.853 | 13.853 | 13.853 | 0.0 | 91.83 Neigh | 0.42395 | 0.42395 | 0.42395 | 0.0 | 2.81 Comm | 0.24851 | 0.24851 | 0.24851 | 0.0 | 1.65 Output | 0.00080848 | 0.00080848 | 0.00080848 | 0.0 | 0.01 Modify | 0.0028081 | 0.0028081 | 0.0028081 | 0.0 | 0.02 Other | | 0.557 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74822 ave 74822 max 74822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74822 Ave neighs/atom = 645.017 Neighbor list builds = 142 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1351561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351561 -200.08412 -200.08412 20.176873 -47.419112 -6.8692247 114.81896 -200.08412 0 1351600 -200.0857 -200.0857 -0.079219703 0.23539182 1.102628 -1.5756789 -200.0857 0 1351700 -200.08577 -200.08577 1.6191519 2.7748042 1.2425574 0.84009404 -200.08577 0 1351800 -200.08578 -200.08578 -0.16496781 -0.11972919 -0.86686993 0.4916957 -200.08578 0 1351900 -200.08578 -200.08578 -0.16063822 -0.31757289 -0.63389016 0.46954838 -200.08578 0 1352000 -200.08578 -200.08578 -0.028946229 -0.052477393 -0.074518673 0.040157379 -200.08578 0 1352100 -200.08578 -200.08578 -0.027254498 -0.0076197987 -0.060405179 -0.013738516 -200.08578 0 1352200 -200.08578 -200.08578 0.0050600142 0.017385427 0.028115847 -0.030321231 -200.08578 0 1352300 -200.08578 -200.08578 -0.0027230088 -0.0099761953 0.016362769 -0.0145556 -200.08578 0 1352400 -200.08578 -200.08578 -4.619644e-05 0.0025282854 -0.0028543052 0.00018743046 -200.08578 0 1352406 -200.08578 -200.08578 0.0018541645 -0.00094131987 0.0094385825 -0.0029347692 -200.08578 0 Loop time of 8.93342 on 1 procs for 845 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.084120381 -200.085781089 -200.085781089 Force two-norm initial, final = 0.512107 4.07274e-05 Force max component initial, final = 0.465752 3.82926e-05 Final line search alpha, max atom move = 1 3.82926e-05 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2578 | 8.2578 | 8.2578 | 0.0 | 92.44 Neigh | 0.17034 | 0.17034 | 0.17034 | 0.0 | 1.91 Comm | 0.12968 | 0.12968 | 0.12968 | 0.0 | 1.45 Output | 0.00052094 | 0.00052094 | 0.00052094 | 0.0 | 0.01 Modify | 0.0017414 | 0.0017414 | 0.0017414 | 0.0 | 0.02 Other | | 0.3734 | | | 4.18 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: 74726 ave 74726 max 74726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74726 Ave neighs/atom = 644.19 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1352406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352406 -200.038 -200.038 16.687008 -40.291237 -4.8264166 95.178677 -200.038 0 1352500 -200.03912 -200.03912 -2.5018489 -7.7036822 -3.9524477 4.1505832 -200.03912 0 1352600 -200.03913 -200.03913 -0.066617327 0.75601183 -0.75218132 -0.2036825 -200.03913 0 1352700 -200.03913 -200.03913 -0.10076201 -0.023064938 -0.33015906 0.050937956 -200.03913 0 1352800 -200.03913 -200.03913 -0.053249503 -0.030619669 -0.07230256 -0.056826279 -200.03913 0 1352900 -200.03913 -200.03913 0.087305873 0.15095582 0.050535853 0.060425948 -200.03913 0 1353000 -200.03913 -200.03913 -0.082999933 -0.10579443 -0.14072534 -0.0024800346 -200.03913 0 1353100 -200.03913 -200.03913 -0.010412742 -0.015795144 -0.0028670473 -0.012576034 -200.03913 0 1353200 -200.03913 -200.03913 0.018910301 0.016793352 0.0024936706 0.037443879 -200.03913 0 1353300 -200.03913 -200.03913 -0.0072526516 -0.021024642 -0.002823613 0.0020902998 -200.03913 0 1353400 -200.03913 -200.03913 -0.0058983009 -0.0043545735 0.00098048259 -0.014320812 -200.03913 0 1353500 -200.03913 -200.03913 -1.3467109e-06 4.0937782e-05 0.00011429768 -0.00015927559 -200.03913 0 1353600 -200.03913 -200.03913 -3.7448057e-06 -8.0625968e-07 -6.5482559e-06 -3.8799016e-06 -200.03913 0 1353700 -200.03913 -200.03913 -1.3586219e-08 -2.1968028e-08 -1.5840693e-08 -2.9499354e-09 -200.03913 0 1353754 -200.03913 -200.03913 7.8900946e-09 5.6956366e-09 6.7748624e-09 1.1199785e-08 -200.03913 0 Loop time of 14.2116 on 1 procs for 1348 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.038004076 -200.039133495 -200.039133495 Force two-norm initial, final = 0.425868 5.80433e-11 Force max component initial, final = 0.386168 4.54359e-11 Final line search alpha, max atom move = 1 4.54359e-11 Iterations, force evaluations = 1348 2695 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.157 | 13.157 | 13.157 | 0.0 | 92.58 Neigh | 0.23112 | 0.23112 | 0.23112 | 0.0 | 1.63 Comm | 0.27403 | 0.27403 | 0.27403 | 0.0 | 1.93 Output | 0.00078535 | 0.00078535 | 0.00078535 | 0.0 | 0.01 Modify | 0.002727 | 0.002727 | 0.002727 | 0.0 | 0.02 Other | | 0.5463 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74718 ave 74718 max 74718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74718 Ave neighs/atom = 644.121 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 : 1353754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353754 -200.00279 -200.00279 12.780198 -31.316861 -3.240941 72.898396 -200.00279 0 1353800 -200.00341 -200.00341 -5.8165627 -2.629599 -16.595317 1.7752283 -200.00341 0 1353900 -200.00345 -200.00345 0.16338682 -0.36990186 0.4951788 0.36488354 -200.00345 0 1354000 -200.00345 -200.00345 0.033137753 -0.098665152 -0.17989898 0.37797739 -200.00345 0 1354100 -200.00345 -200.00345 0.034792322 0.083817264 0.24401827 -0.22345857 -200.00345 0 1354200 -200.00345 -200.00345 -0.071330533 -0.11896954 -0.058708654 -0.036313402 -200.00345 0 1354300 -200.00345 -200.00345 0.00137214 0.011035681 0.045425152 -0.052344413 -200.00345 0 1354400 -200.00345 -200.00345 0.0054708927 -0.0045732782 -0.0088335329 0.029819489 -200.00345 0 1354500 -200.00345 -200.00345 -0.015035153 0.0078480805 -0.037204028 -0.015749511 -200.00345 0 1354600 -200.00345 -200.00345 0.00058490368 0.0011911123 0.0017251621 -0.0011615634 -200.00345 0 1354700 -200.00345 -200.00345 -0.0012480441 -0.0035995257 -0.0065987168 0.00645411 -200.00345 0 1354784 -200.00345 -200.00345 0.0014177097 -0.0018916807 0.0079827527 -0.0018379427 -200.00345 0 Loop time of 10.9701 on 1 procs for 1030 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.002793327 -200.003454065 -200.003454065 Force two-norm initial, final = 0.326852 3.54083e-05 Force max component initial, final = 0.295825 3.23971e-05 Final line search alpha, max atom move = 1 3.23971e-05 Iterations, force evaluations = 1030 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.142 | 10.142 | 10.142 | 0.0 | 92.45 Neigh | 0.2287 | 0.2287 | 0.2287 | 0.0 | 2.08 Comm | 0.18328 | 0.18328 | 0.18328 | 0.0 | 1.67 Output | 0.00057936 | 0.00057936 | 0.00057936 | 0.0 | 0.01 Modify | 0.00209 | 0.00209 | 0.00209 | 0.0 | 0.02 Other | | 0.4132 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74674 ave 74674 max 74674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74674 Ave neighs/atom = 643.741 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1354784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354784 -199.97917 -199.97917 8.3935449 -21.613975 -1.8972669 48.691877 -199.97917 0 1354800 -199.97942 -199.97942 -0.18308416 -0.10293254 0.022931178 -0.46925112 -199.97942 0 1354900 -199.97947 -199.97947 0.084267097 0.065144417 -0.12549969 0.31315656 -199.97947 0 1355000 -199.97947 -199.97947 0.10947224 0.1914449 -0.0024957621 0.1394676 -199.97947 0 1355100 -199.97947 -199.97947 -0.12652208 -0.0027389378 -0.15463294 -0.22219437 -199.97947 0 1355200 -199.97947 -199.97947 0.050990321 0.039727237 0.069252356 0.043991369 -199.97947 0 1355300 -199.97947 -199.97947 -0.0065852122 -0.0026524335 0.013113735 -0.030216938 -199.97947 0 1355400 -199.97947 -199.97947 0.0072571495 -0.037774338 -0.016421352 0.075967138 -199.97947 0 1355500 -199.97947 -199.97947 -0.023170338 -0.043515368 -0.021395902 -0.004599745 -199.97947 0 1355600 -199.97947 -199.97947 -0.0080399402 -0.005853408 -0.0056208365 -0.012645576 -199.97947 0 1355700 -199.97947 -199.97947 -0.003731194 -0.00083576452 0.00025416855 -0.010611986 -199.97947 0 1355800 -199.97947 -199.97947 -0.0017843933 -0.0041253144 -0.0042310392 0.0030031736 -199.97947 0 1355900 -199.97947 -199.97947 0.00047689337 2.5186613e-05 0.0011243202 0.00028117333 -199.97947 0 1356000 -199.97947 -199.97947 7.8368369e-05 -0.00010823761 8.5288186e-05 0.00025805453 -199.97947 0 1356100 -199.97947 -199.97947 -0.00028141095 -0.00035922341 -0.00037535255 -0.0001096569 -199.97947 0 1356200 -199.97947 -199.97947 2.899452e-07 1.5553415e-06 -1.6558702e-06 9.7036427e-07 -199.97947 0 1356296 -199.97947 -199.97947 2.373157e-10 -8.8739016e-11 -3.2188262e-09 4.0195123e-09 -199.97947 0 Loop time of 15.804 on 1 procs for 1512 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -199.979171719 -199.979471515 -199.979471515 Force two-norm initial, final = 0.219465 4.42178e-11 Force max component initial, final = 0.197621 1.63127e-11 Final line search alpha, max atom move = 1 1.63127e-11 Iterations, force evaluations = 1512 3024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.827 | 14.827 | 14.827 | 0.0 | 93.82 Neigh | 0.11356 | 0.11356 | 0.11356 | 0.0 | 0.72 Comm | 0.22154 | 0.22154 | 0.22154 | 0.0 | 1.40 Output | 0.00087667 | 0.00087667 | 0.00087667 | 0.0 | 0.01 Modify | 0.031763 | 0.031763 | 0.031763 | 0.0 | 0.20 Other | | 0.6096 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74646 ave 74646 max 74646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74646 Ave neighs/atom = 643.5 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1356296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356296 -199.96756 -199.96756 4.3213115 -10.42079 -0.75540572 24.14013 -199.96756 0 1356300 -199.9676 -199.9676 12.851823 27.014887 -4.9673669 16.507947 -199.9676 0 1356400 -199.96764 -199.96764 0.64604078 0.70675756 0.51388898 0.71747579 -199.96764 0 1356500 -199.96764 -199.96764 0.04672441 0.084418094 -0.058224988 0.11398012 -199.96764 0 1356600 -199.96764 -199.96764 -0.055442726 -0.0762331 -0.06415397 -0.025941107 -199.96764 0 1356700 -199.96764 -199.96764 0.062224575 0.20568 0.17733526 -0.19634153 -199.96764 0 1356800 -199.96764 -199.96764 -0.0090973837 -0.017473283 -0.017221503 0.0074026348 -199.96764 0 1356900 -199.96764 -199.96764 -0.0082576821 -0.017864914 -0.016785592 0.0098774593 -199.96764 0 1357000 -199.96764 -199.96764 -0.0028476211 -0.0025230793 -0.0026132895 -0.0034064945 -199.96764 0 1357100 -199.96764 -199.96764 -0.0056233249 -0.009045058 -0.0091141038 0.0012891871 -199.96764 0 1357200 -199.96764 -199.96764 -0.0034956973 -0.0067790756 -0.0068332819 0.0031252657 -199.96764 0 1357300 -199.96764 -199.96764 -0.0025749677 0.00038149083 -0.0053236303 -0.0027827637 -199.96764 0 1357400 -199.96764 -199.96764 0.00027340805 0.00050136531 6.1367235e-05 0.0002574916 -199.96764 0 1357500 -199.96764 -199.96764 -2.0231848e-06 -2.1195137e-05 8.6060723e-06 6.51951e-06 -199.96764 0 1357600 -199.96764 -199.96764 -1.0938964e-07 -9.337194e-08 -1.1566186e-07 -1.1913513e-07 -199.96764 0 1357694 -199.96764 -199.96764 -2.2667334e-08 -1.5920435e-08 -2.0402219e-08 -3.1679347e-08 -199.96764 0 Loop time of 14.5624 on 1 procs for 1398 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -199.967563094 -199.967640886 -199.967640886 Force two-norm initial, final = 0.108389 1.66199e-10 Force max component initial, final = 0.0979844 1.28583e-10 Final line search alpha, max atom move = 1 1.28583e-10 Iterations, force evaluations = 1398 2795 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.676 | 13.676 | 13.676 | 0.0 | 93.91 Neigh | 0.059114 | 0.059114 | 0.059114 | 0.0 | 0.41 Comm | 0.23939 | 0.23939 | 0.23939 | 0.0 | 1.64 Output | 0.00082207 | 0.00082207 | 0.00082207 | 0.0 | 0.01 Modify | 0.002883 | 0.002883 | 0.002883 | 0.0 | 0.02 Other | | 0.5844 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9378 ave 9378 max 9378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74638 ave 74638 max 74638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74638 Ave neighs/atom = 643.431 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 : 1357694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357694 -199.96816 -199.96816 -0.38658439 0.23550335 -0.058753556 -1.336503 -199.96816 0 1357700 -199.96816 -199.96816 -0.15312331 -0.79968901 0.046175304 0.29414376 -199.96816 0 1357800 -199.96817 -199.96817 0.14398377 0.14673401 0.16425167 0.12096561 -199.96817 0 1357900 -199.96817 -199.96817 -0.071028768 0.57570998 -0.65074037 -0.13805592 -199.96817 0 1358000 -199.96817 -199.96817 0.032004619 -0.0011424351 0.0084456583 0.088710634 -199.96817 0 1358100 -199.96817 -199.96817 0.037056657 0.036364222 -0.029368467 0.10417421 -199.96817 0 1358200 -199.96817 -199.96817 0.037394215 0.027942387 0.025035642 0.059204617 -199.96817 0 1358300 -199.96817 -199.96817 -0.0031803506 -0.010393136 -0.0053563711 0.0062084554 -199.96817 0 1358400 -199.96817 -199.96817 0.017975542 0.016603944 0.016464544 0.020858139 -199.96817 0 1358500 -199.96817 -199.96817 0.00049187614 0.001853296 -4.9850567e-06 -0.00037268249 -199.96817 0 1358555 -199.96817 -199.96817 0.00034198052 0.00049280643 0.0013077485 -0.00077461334 -199.96817 0 Loop time of 8.96324 on 1 procs for 861 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -199.968159233 -199.968165568 -199.968165568 Force two-norm initial, final = 0.00764407 7.84142e-06 Force max component initial, final = 0.00542512 5.30838e-06 Final line search alpha, max atom move = 1 5.30838e-06 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3552 | 8.3552 | 8.3552 | 0.0 | 93.22 Neigh | 0.027899 | 0.027899 | 0.027899 | 0.0 | 0.31 Comm | 0.15781 | 0.15781 | 0.15781 | 0.0 | 1.76 Output | 0.00052786 | 0.00052786 | 0.00052786 | 0.0 | 0.01 Modify | 0.0098946 | 0.0098946 | 0.0098946 | 0.0 | 0.11 Other | | 0.4119 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74618 ave 74618 max 74618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74618 Ave neighs/atom = 643.259 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 : 1358555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358555 -199.98096 -199.98096 -4.4287537 11.359027 1.0809009 -25.726189 -199.98096 0 1358600 -199.98104 -199.98104 0.34128746 0.24637924 0.55526691 0.22221624 -199.98104 0 1358700 -199.98105 -199.98105 -0.022957074 0.087636888 -0.050575008 -0.1059331 -199.98105 0 1358800 -199.98105 -199.98105 0.024087926 0.14543601 0.027836238 -0.10100847 -199.98105 0 1358900 -199.98105 -199.98105 -0.062677667 -0.11370652 -0.035402443 -0.038924037 -199.98105 0 1359000 -199.98105 -199.98105 0.067702337 0.036119693 0.072085662 0.094901658 -199.98105 0 1359100 -199.98105 -199.98105 -0.05773868 0.010329537 -0.087538907 -0.096006669 -199.98105 0 1359200 -199.98105 -199.98105 0.0047829358 0.068975628 0.0021652166 -0.056792037 -199.98105 0 1359300 -199.98105 -199.98105 0.00011539385 -0.0086049124 -0.0062101359 0.01516123 -199.98105 0 1359400 -199.98105 -199.98105 -0.0123485 -0.0061086736 -0.021392925 -0.0095439025 -199.98105 0 1359500 -199.98105 -199.98105 0.0018810271 -0.0083424796 0.0022655184 0.011720042 -199.98105 0 1359600 -199.98105 -199.98105 0.0013522629 0.0010221534 0.0044181943 -0.0013835591 -199.98105 0 1359622 -199.98105 -199.98105 0.00022809925 0.0025858891 -0.00082573564 -0.0010758557 -199.98105 0 Loop time of 11.1062 on 1 procs for 1067 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -199.980956242 -199.981045586 -199.981045586 Force two-norm initial, final = 0.115956 1.24011e-05 Force max component initial, final = 0.104427 1.04955e-05 Final line search alpha, max atom move = 1 1.04955e-05 Iterations, force evaluations = 1067 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.438 | 10.438 | 10.438 | 0.0 | 93.99 Neigh | 0.073474 | 0.073474 | 0.073474 | 0.0 | 0.66 Comm | 0.15647 | 0.15647 | 0.15647 | 0.0 | 1.41 Output | 0.00068808 | 0.00068808 | 0.00068808 | 0.0 | 0.01 Modify | 0.0022056 | 0.0022056 | 0.0022056 | 0.0 | 0.02 Other | | 0.4351 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74602 ave 74602 max 74602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74602 Ave neighs/atom = 643.121 Neighbor list builds = 25 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 : 1359622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359622 -200.00573 -200.00573 -8.7373142 21.636079 1.8865801 -49.734602 -200.00573 0 1359700 -200.00603 -200.00603 -2.5515316 -2.5324874 -2.8069164 -2.3151911 -200.00603 0 1359800 -200.00605 -200.00605 0.20926103 -0.19955596 0.48189561 0.34544343 -200.00605 0 1359900 -200.00605 -200.00605 -0.057498254 0.002772122 -0.1218811 -0.05338579 -200.00605 0 1360000 -200.00605 -200.00605 0.007658576 -0.026716387 0.032343443 0.017348672 -200.00605 0 1360100 -200.00605 -200.00605 -0.0090034731 -0.0083143619 0.0036366957 -0.022332753 -200.00605 0 1360200 -200.00605 -200.00605 -0.0049833022 -0.011556226 -0.0062074313 0.0028137506 -200.00605 0 1360249 -200.00605 -200.00605 -0.003711544 -0.0052256498 -0.0055282725 -0.00038070979 -200.00605 0 Loop time of 6.84468 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 = -200.005726883 -200.006047213 -200.006047213 Force two-norm initial, final = 0.223433 3.20661e-05 Force max component initial, final = 0.201871 2.24376e-05 Final line search alpha, max atom move = 1 2.24376e-05 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1824 | 6.1824 | 6.1824 | 0.0 | 90.32 Neigh | 0.27595 | 0.27595 | 0.27595 | 0.0 | 4.03 Comm | 0.12784 | 0.12784 | 0.12784 | 0.0 | 1.87 Output | 0.00039625 | 0.00039625 | 0.00039625 | 0.0 | 0.01 Modify | 0.0012765 | 0.0012765 | 0.0012765 | 0.0 | 0.02 Other | | 0.2568 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74654 ave 74654 max 74654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74654 Ave neighs/atom = 643.569 Neighbor list builds = 100 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1360249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360249 -200.04203 -200.04203 -12.641396 31.065764 3.4298845 -72.419836 -200.04203 0 1360300 -200.04263 -200.04263 -8.1649292 -11.093918 -5.1567235 -8.2441463 -200.04263 0 1360400 -200.04269 -200.04269 0.37844254 1.8824577 -1.7817192 1.0345891 -200.04269 0 1360500 -200.04271 -200.04271 -0.07591136 -0.03972166 -0.16262326 -0.025389155 -200.04271 0 1360600 -200.04271 -200.04271 0.066881811 0.03194545 0.043766881 0.1249331 -200.04271 0 1360700 -200.04271 -200.04271 -0.1263855 -0.2681811 -0.26513013 0.15415474 -200.04271 0 1360800 -200.04271 -200.04271 -0.14738851 -0.13616805 -0.13587319 -0.1701243 -200.04271 0 1360900 -200.04271 -200.04271 0.028530639 0.038733972 0.037287015 0.00957093 -200.04271 0 1361000 -200.04271 -200.04271 -0.023940376 -0.0093901817 -0.016604516 -0.04582643 -200.04271 0 1361100 -200.04271 -200.04271 0.0036567286 0.004070751 0.0066192208 0.0002802139 -200.04271 0 1361200 -200.04271 -200.04271 0.00052660611 -0.00019404062 -0.00025797136 0.0020318303 -200.04271 0 1361300 -200.04271 -200.04271 -0.00090006736 0.00023943365 -6.5548325e-05 -0.0028740874 -200.04271 0 1361400 -200.04271 -200.04271 -7.8573906e-05 -9.3242587e-06 -8.906428e-05 -0.00013733318 -200.04271 0 1361500 -200.04271 -200.04271 -1.143616e-07 2.4323353e-06 5.9315998e-06 -8.7070199e-06 -200.04271 0 1361573 -200.04271 -200.04271 -2.3315572e-07 -7.4607221e-07 -1.3916348e-06 1.4382399e-06 -200.04271 0 Loop time of 14.2704 on 1 procs for 1324 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.042031385 -200.042710325 -200.042710325 Force two-norm initial, final = 0.324676 8.74357e-09 Force max component initial, final = 0.29392 5.83768e-09 Final line search alpha, max atom move = 1 5.83768e-09 Iterations, force evaluations = 1324 2648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.01 | 13.01 | 13.01 | 0.0 | 91.17 Neigh | 0.53143 | 0.53143 | 0.53143 | 0.0 | 3.72 Comm | 0.21841 | 0.21841 | 0.21841 | 0.0 | 1.53 Output | 0.0007627 | 0.0007627 | 0.0007627 | 0.0 | 0.01 Modify | 0.0026944 | 0.0026944 | 0.0026944 | 0.0 | 0.02 Other | | 0.5069 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74694 ave 74694 max 74694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74694 Ave neighs/atom = 643.914 Neighbor list builds = 174 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 : 1361573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361573 -200.08914 -200.08914 -16.161325 39.236222 4.9214394 -92.641636 -200.08914 0 1361600 -200.09018 -200.09018 -1.8543775 -0.48480228 -2.3988917 -2.6794383 -200.09018 0 1361700 -200.09025 -200.09025 0.28644642 1.0745571 0.35716976 -0.57238765 -200.09025 0 1361800 -200.09027 -200.09027 -0.13137524 -0.36142239 -0.024689371 -0.0080139524 -200.09027 0 1361900 -200.09027 -200.09027 -0.07307675 -0.045488152 -0.72673021 0.55298811 -200.09027 0 1362000 -200.09027 -200.09027 -0.018214767 -0.025173319 -0.01510477 -0.014366212 -200.09027 0 1362100 -200.09027 -200.09027 0.11868717 0.22221218 0.12380935 0.010039991 -200.09027 0 1362200 -200.09027 -200.09027 0.00054522751 0.0020932008 0.003833756 -0.0042912743 -200.09027 0 1362300 -200.09027 -200.09027 0.0015496719 0.0027842151 0.0028928355 -0.0010280349 -200.09027 0 1362400 -200.09027 -200.09027 -0.0017421198 -0.0015143536 -0.0013844959 -0.0023275098 -200.09027 0 1362500 -200.09027 -200.09027 -6.808244e-07 -1.590622e-06 -2.4296133e-06 1.9777621e-06 -200.09027 0 1362558 -200.09027 -200.09027 -1.2583871e-07 -1.3856021e-07 -1.1884133e-07 -1.2011459e-07 -200.09027 0 Loop time of 10.7002 on 1 procs for 985 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.089141701 -200.090273729 -200.090273729 Force two-norm initial, final = 0.41464 8.87889e-10 Force max component initial, final = 0.375938 5.62072e-10 Final line search alpha, max atom move = 1 5.62072e-10 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6902 | 9.6902 | 9.6902 | 0.0 | 90.56 Neigh | 0.37755 | 0.37755 | 0.37755 | 0.0 | 3.53 Comm | 0.18746 | 0.18746 | 0.18746 | 0.0 | 1.75 Output | 0.00055957 | 0.00055957 | 0.00055957 | 0.0 | 0.01 Modify | 0.0019894 | 0.0019894 | 0.0019894 | 0.0 | 0.02 Other | | 0.4425 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74742 ave 74742 max 74742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74742 Ave neighs/atom = 644.328 Neighbor list builds = 144 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 : 1362558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362558 -200.14598 -200.14598 -19.338902 45.428954 7.0933014 -110.53896 -200.14598 0 1362600 -200.14754 -200.14754 -1.7004309 0.26149569 -4.3980853 -0.96470305 -200.14754 0 1362700 -200.14762 -200.14762 0.098270257 0.23182312 0.23021678 -0.16722913 -200.14762 0 1362800 -200.14762 -200.14762 -0.10685306 -0.12046217 -0.052353066 -0.14774395 -200.14762 0 1362900 -200.14762 -200.14762 -0.01932172 -0.04877891 0.027080133 -0.036266384 -200.14762 0 1363000 -200.14762 -200.14762 0.0010626139 -0.0046025801 0.064364595 -0.056574173 -200.14762 0 1363100 -200.14762 -200.14762 -0.0072183662 -0.0020852905 -0.015962811 -0.0036069968 -200.14762 0 1363200 -200.14762 -200.14762 0.00054614427 0.0018602208 -0.0059664582 0.0057446702 -200.14762 0 1363300 -200.14762 -200.14762 -0.0054029202 -0.012480274 0.0060662303 -0.0097947168 -200.14762 0 1363400 -200.14762 -200.14762 0.0011073808 -0.0015185841 -0.0014820384 0.0063227648 -200.14762 0 1363500 -200.14762 -200.14762 0.0025931613 0.0011925184 0.0012192576 0.005367708 -200.14762 0 1363600 -200.14762 -200.14762 0.00047463177 2.1407834e-05 -8.3207015e-05 0.0014856945 -200.14762 0 1363693 -200.14762 -200.14762 -1.1981758e-07 -6.1859373e-06 4.5400282e-06 1.2864563e-06 -200.14762 0 Loop time of 11.968 on 1 procs for 1135 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.145984286 -200.147623759 -200.147623759 Force two-norm initial, final = 0.492812 4.03991e-07 Force max component initial, final = 0.448481 9.38639e-08 Final line search alpha, max atom move = 0.5 4.69319e-08 Iterations, force evaluations = 1135 2269 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.102 | 11.102 | 11.102 | 0.0 | 92.76 Neigh | 0.18507 | 0.18507 | 0.18507 | 0.0 | 1.55 Comm | 0.17612 | 0.17612 | 0.17612 | 0.0 | 1.47 Output | 0.00062537 | 0.00062537 | 0.00062537 | 0.0 | 0.01 Modify | 0.0023091 | 0.0023091 | 0.0023091 | 0.0 | 0.02 Other | | 0.5022 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74802 ave 74802 max 74802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74802 Ave neighs/atom = 644.845 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 : 1363693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363693 -200.21109 -200.21109 -21.638107 49.623386 9.7314462 -124.26915 -200.21109 0 1363700 -200.21249 -200.21249 3.7155311 -2.5384768 5.5370548 8.1480153 -200.21249 0 1363800 -200.2132 -200.2132 -1.3333937 -0.74340948 -1.0865822 -2.1701893 -200.2132 0 1363900 -200.21322 -200.21322 0.093436118 0.29828896 0.17407287 -0.19205348 -200.21322 0 1364000 -200.21322 -200.21322 0.2887934 0.32851982 0.32730129 0.2105591 -200.21322 0 1364100 -200.21322 -200.21322 -0.0019000227 0.023490389 0.24353891 -0.27272937 -200.21322 0 1364200 -200.21322 -200.21322 -0.0034214641 -0.0016680586 -0.0084983212 -9.8012409e-05 -200.21322 0 1364300 -200.21322 -200.21322 0.002844985 0.0027668454 -0.0040910145 0.0098591242 -200.21322 0 1364400 -200.21322 -200.21322 -7.1735247e-06 -9.6330065e-06 -1.2755745e-05 8.6817715e-07 -200.21322 0 1364500 -200.21322 -200.21322 6.4631649e-07 -1.6781654e-06 1.7630019e-06 1.8541129e-06 -200.21322 0 1364600 -200.21322 -200.21322 1.7284293e-09 -1.4604446e-09 -2.4899691e-10 6.8947295e-09 -200.21322 0 Loop time of 9.78329 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 = -200.211089522 -200.213222543 -200.213222543 Force two-norm initial, final = 0.55234 5.01938e-11 Force max component initial, final = 0.504076 2.79723e-11 Final line search alpha, max atom move = 1 2.79723e-11 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8388 | 8.8388 | 8.8388 | 0.0 | 90.35 Neigh | 0.36687 | 0.36687 | 0.36687 | 0.0 | 3.75 Comm | 0.18371 | 0.18371 | 0.18371 | 0.0 | 1.88 Output | 0.00051332 | 0.00051332 | 0.00051332 | 0.0 | 0.01 Modify | 0.0018289 | 0.0018289 | 0.0018289 | 0.0 | 0.02 Other | | 0.3916 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74826 ave 74826 max 74826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74826 Ave neighs/atom = 645.052 Neighbor list builds = 118 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 : 1364600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364600 -200.28245 -200.28245 -23.762221 50.574739 12.509862 -134.37127 -200.28245 0 1364700 -200.28495 -200.28495 -7.6164732 -16.462002 -4.3290869 -2.0583307 -200.28495 0 1364800 -200.28499 -200.28499 -0.24073412 -0.56528489 0.42752906 -0.58444653 -200.28499 0 1364900 -200.285 -200.285 -0.315807 0.40425494 -1.0061097 -0.3455662 -200.285 0 1365000 -200.28501 -200.28501 -1.035348 -1.5440352 -0.94590291 -0.61610597 -200.28501 0 1365100 -200.28501 -200.28501 0.19524865 0.26492495 -0.055657921 0.37647891 -200.28501 0 1365200 -200.28501 -200.28501 0.0318527 0.036183309 -0.050262643 0.10963743 -200.28501 0 1365300 -200.28501 -200.28501 0.039756181 0.02598094 0.053899407 0.039388195 -200.28501 0 1365400 -200.28501 -200.28501 -0.033655651 -0.010439131 -0.071228091 -0.019299732 -200.28501 0 1365500 -200.28501 -200.28501 0.0049926699 0.00491499 0.0063899263 0.0036730935 -200.28501 0 1365600 -200.28501 -200.28501 -0.0050399518 -0.0073154154 -0.00188646 -0.0059179801 -200.28501 0 1365660 -200.28501 -200.28501 2.2473646e-06 0.00014515332 2.8330982e-05 -0.00016674221 -200.28501 0 Loop time of 11.4486 on 1 procs for 1060 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.282453726 -200.285009014 -200.285009014 Force two-norm initial, final = 0.593376 1.83104e-06 Force max component initial, final = 0.544922 6.76339e-07 Final line search alpha, max atom move = 1 6.76339e-07 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.399 | 10.399 | 10.399 | 0.0 | 90.83 Neigh | 0.39038 | 0.39038 | 0.39038 | 0.0 | 3.41 Comm | 0.21877 | 0.21877 | 0.21877 | 0.0 | 1.91 Output | 0.00059843 | 0.00059843 | 0.00059843 | 0.0 | 0.01 Modify | 0.002125 | 0.002125 | 0.002125 | 0.0 | 0.02 Other | | 0.4379 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74962 ave 74962 max 74962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74962 Ave neighs/atom = 646.224 Neighbor list builds = 138 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1365660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365660 -200.35753 -200.35753 -24.8566 48.343582 16.098105 -139.01149 -200.35753 0 1365700 -200.3601 -200.3601 12.465781 18.429907 12.87542 6.0920167 -200.3601 0 1365800 -200.36034 -200.36034 0.45327105 0.45323186 0.30927218 0.59730911 -200.36034 0 1365900 -200.36034 -200.36034 0.046153916 0.1394487 0.087783867 -0.08877082 -200.36034 0 1366000 -200.36034 -200.36034 -0.06334215 0.12508561 -0.13937046 -0.17574159 -200.36034 0 1366100 -200.36034 -200.36034 0.0013123357 0.0056721354 -0.0045981413 0.002863013 -200.36034 0 1366132 -200.36034 -200.36034 3.7708994e-05 0.00023143197 -0.00062928677 0.00051098179 -200.36034 0 Loop time of 5.17579 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 = -200.357532387 -200.360339873 -200.360339873 Force two-norm initial, final = 0.609697 1.31709e-05 Force max component initial, final = 0.563591 2.73748e-06 Final line search alpha, max atom move = 1 2.73748e-06 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5671 | 4.5671 | 4.5671 | 0.0 | 88.24 Neigh | 0.24461 | 0.24461 | 0.24461 | 0.0 | 4.73 Comm | 0.11741 | 0.11741 | 0.11741 | 0.0 | 2.27 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.01 Modify | 0.00099206 | 0.00099206 | 0.00099206 | 0.0 | 0.02 Other | | 0.2454 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9353 ave 9353 max 9353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74862 ave 74862 max 74862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74862 Ave neighs/atom = 645.362 Neighbor list builds = 84 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1366132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366132 -200.43313 -200.43313 -24.869267 42.5765 20.30729 -137.49159 -200.43313 0 1366200 -200.43581 -200.43581 1.6652739 5.272653 4.0152404 -4.2920717 -200.43581 0 1366300 -200.43591 -200.43591 -4.8165906 -7.3828034 -2.118257 -4.9487114 -200.43591 0 1366400 -200.43595 -200.43595 0.27681384 0.48391672 -0.75802524 1.1045501 -200.43595 0 1366500 -200.43595 -200.43595 0.26669756 0.80139283 0.13660848 -0.13790865 -200.43595 0 1366600 -200.43596 -200.43596 -0.030270297 -0.049433936 0.0023905559 -0.043767513 -200.43596 0 1366700 -200.43596 -200.43596 -0.039057129 -0.081871891 -0.085307986 0.050008489 -200.43596 0 1366800 -200.43596 -200.43596 0.0081289368 0.020645325 -0.036956981 0.040698466 -200.43596 0 1366900 -200.43596 -200.43596 -0.0016228745 -0.00092931534 -0.0044880348 0.00054872653 -200.43596 0 1367000 -200.43596 -200.43596 -0.00021938785 -0.00064716939 -6.5282928e-05 5.4288776e-05 -200.43596 0 1367100 -200.43596 -200.43596 -7.2668913e-06 -1.5508504e-05 -3.2423522e-06 -3.0498178e-06 -200.43596 0 1367155 -200.43596 -200.43596 -2.8693998e-06 -2.6874537e-06 -2.7209406e-06 -3.199805e-06 -200.43596 0 Loop time of 11.563 on 1 procs for 1023 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.433125205 -200.435955728 -200.435955728 Force two-norm initial, final = 0.59875 2.16545e-08 Force max component initial, final = 0.557281 1.29728e-08 Final line search alpha, max atom move = 1 1.29728e-08 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.17 | 10.17 | 10.17 | 0.0 | 87.95 Neigh | 0.77356 | 0.77356 | 0.77356 | 0.0 | 6.69 Comm | 0.22494 | 0.22494 | 0.22494 | 0.0 | 1.95 Output | 0.00061345 | 0.00061345 | 0.00061345 | 0.0 | 0.01 Modify | 0.0020938 | 0.0020938 | 0.0020938 | 0.0 | 0.02 Other | | 0.3921 | | | 3.39 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: 74910 ave 74910 max 74910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74910 Ave neighs/atom = 645.776 Neighbor list builds = 282 Dangerous builds = 210 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1367155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367155 -200.50553 -200.50553 -23.306469 33.368006 25.839669 -129.12708 -200.50553 0 1367200 -200.50778 -200.50778 -11.680266 -19.624939 -11.855474 -3.5603861 -200.50778 0 1367300 -200.50807 -200.50807 -3.713035 1.5438299 -3.5187901 -9.1641447 -200.50807 0 1367400 -200.50811 -200.50811 -0.44511537 -0.303671 -0.77446037 -0.25721474 -200.50811 0 1367500 -200.50811 -200.50811 0.18946286 0.18585803 0.47395762 -0.091427054 -200.50811 0 1367600 -200.50811 -200.50811 0.021440624 0.011642768 0.024650431 0.028028672 -200.50811 0 1367700 -200.50811 -200.50811 0.0012197619 0.0063198771 -0.0015969917 -0.0010635999 -200.50811 0 1367800 -200.50811 -200.50811 0.00012618948 0.00013064139 9.5849598e-05 0.00015207744 -200.50811 0 1367900 -200.50811 -200.50811 6.9154706e-07 -1.2441665e-05 9.6840927e-06 4.8322137e-06 -200.50811 0 1368000 -200.50811 -200.50811 -7.1617612e-08 -2.4591208e-07 -3.4717297e-07 3.7823221e-07 -200.50811 0 1368100 -200.50811 -200.50811 -2.3613077e-08 -1.1014005e-07 -1.7711304e-08 5.7012124e-08 -200.50811 0 1368183 -200.50811 -200.50811 2.1060564e-09 2.7446031e-09 2.4784048e-09 1.0951615e-09 -200.50811 0 Loop time of 11.1937 on 1 procs for 1028 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.505526698 -200.508105937 -200.508105937 Force two-norm initial, final = 0.55974 1.57789e-11 Force max component initial, final = 0.523242 1.11164e-11 Final line search alpha, max atom move = 1 1.11164e-11 Iterations, force evaluations = 1028 2055 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.078 | 10.078 | 10.078 | 0.0 | 90.03 Neigh | 0.41891 | 0.41891 | 0.41891 | 0.0 | 3.74 Comm | 0.19358 | 0.19358 | 0.19358 | 0.0 | 1.73 Output | 0.00058699 | 0.00058699 | 0.00058699 | 0.0 | 0.01 Modify | 0.010351 | 0.010351 | 0.010351 | 0.0 | 0.09 Other | | 0.4924 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74910 ave 74910 max 74910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74910 Ave neighs/atom = 645.776 Neighbor list builds = 152 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1368183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368183 -200.57069 -200.57069 -20.866618 20.382678 31.370199 -114.35273 -200.57069 0 1368200 -200.57237 -200.57237 1.7267959 -8.6286482 4.8615959 8.94744 -200.57237 0 1368300 -200.57274 -200.57274 -2.9780715 -3.5217743 -4.0083253 -1.404115 -200.57274 0 1368400 -200.57277 -200.57277 -0.55979261 -0.95694135 0.22893074 -0.95136721 -200.57277 0 1368500 -200.57278 -200.57278 0.1144717 -0.069894674 0.11318097 0.3001288 -200.57278 0 1368600 -200.57278 -200.57278 -0.076039519 -0.021675994 -0.11312548 -0.093317081 -200.57278 0 1368700 -200.57278 -200.57278 0.0200634 0.024280674 0.027505735 0.0084037908 -200.57278 0 1368800 -200.57278 -200.57278 0.00021455311 0.00011832566 0.0001605822 0.00036475147 -200.57278 0 1368802 -200.57278 -200.57278 0.00033680542 0.0028838353 -0.0016276296 -0.00024578946 -200.57278 0 Loop time of 6.86572 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 = -200.570693305 -200.572776756 -200.572776756 Force two-norm initial, final = 0.495806 1.34792e-05 Force max component initial, final = 0.463266 1.16788e-05 Final line search alpha, max atom move = 1 1.16788e-05 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9494 | 5.9494 | 5.9494 | 0.0 | 86.65 Neigh | 0.47089 | 0.47089 | 0.47089 | 0.0 | 6.86 Comm | 0.14854 | 0.14854 | 0.14854 | 0.0 | 2.16 Output | 0.00038075 | 0.00038075 | 0.00038075 | 0.0 | 0.01 Modify | 0.0012467 | 0.0012467 | 0.0012467 | 0.0 | 0.02 Other | | 0.2953 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74906 ave 74906 max 74906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74906 Ave neighs/atom = 645.741 Neighbor list builds = 141 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 : 1368802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368802 -200.62475 -200.62475 -17.122497 4.8111447 37.292381 -93.471017 -200.62475 0 1368900 -200.6261 -200.6261 -1.7474403 0.48095902 -0.0398604 -5.6834194 -200.6261 0 1369000 -200.62616 -200.62616 1.3044645 3.7786191 -0.68085434 0.81562884 -200.62616 0 1369100 -200.62618 -200.62618 -0.086852599 0.18259982 -0.31842685 -0.12473076 -200.62618 0 1369200 -200.62618 -200.62618 -0.13543553 0.092896756 -0.13394314 -0.3652602 -200.62618 0 1369300 -200.62618 -200.62618 -0.020377807 -0.043531034 -0.0073093896 -0.010292997 -200.62618 0 1369400 -200.62618 -200.62618 -0.005193735 -0.022481678 -5.8741084e-05 0.0069592143 -200.62618 0 1369439 -200.62618 -200.62618 0.0016110598 0.0087447027 -0.003230792 -0.00068073126 -200.62618 0 Loop time of 7.4796 on 1 procs for 637 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.624745606 -200.626178621 -200.626178621 Force two-norm initial, final = 0.414921 3.87926e-05 Force max component initial, final = 0.378594 3.54117e-05 Final line search alpha, max atom move = 1 3.54117e-05 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2822 | 6.2822 | 6.2822 | 0.0 | 83.99 Neigh | 0.77838 | 0.77838 | 0.77838 | 0.0 | 10.41 Comm | 0.18177 | 0.18177 | 0.18177 | 0.0 | 2.43 Output | 0.00036025 | 0.00036025 | 0.00036025 | 0.0 | 0.00 Modify | 0.0012805 | 0.0012805 | 0.0012805 | 0.0 | 0.02 Other | | 0.2357 | | | 3.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74898 ave 74898 max 74898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74898 Ave neighs/atom = 645.672 Neighbor list builds = 257 Dangerous builds = 173 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1369439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369439 -200.66456 -200.66456 -12.380362 -12.418003 43.18617 -67.909251 -200.66456 0 1369500 -200.66532 -200.66532 -1.0521798 -3.1716555 -0.0033579371 0.018473999 -200.66532 0 1369600 -200.66535 -200.66535 -0.3527912 0.0026733563 0.32293141 -1.3839784 -200.66535 0 1369700 -200.66535 -200.66535 0.11937465 0.1174312 0.3793348 -0.13864205 -200.66535 0 1369800 -200.66535 -200.66535 0.034570156 0.66615214 -0.98318052 0.42073884 -200.66535 0 1369900 -200.66535 -200.66535 0.029202368 0.17048319 -0.039172268 -0.043703817 -200.66535 0 1370000 -200.66535 -200.66535 0.01696919 -0.00042362339 0.0028387024 0.04849249 -200.66535 0 1370100 -200.66535 -200.66535 -0.0029088934 0.01339667 -0.012302438 -0.009820912 -200.66535 0 1370145 -200.66535 -200.66535 -0.00057567004 -0.0027007383 -0.0014133182 0.0023870464 -200.66535 0 Loop time of 7.6329 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 = -200.664562859 -200.665354348 -200.665354348 Force two-norm initial, final = 0.334377 2.39779e-05 Force max component initial, final = 0.275015 1.09367e-05 Final line search alpha, max atom move = 1 1.09367e-05 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9888 | 6.9888 | 6.9888 | 0.0 | 91.56 Neigh | 0.227 | 0.227 | 0.227 | 0.0 | 2.97 Comm | 0.13483 | 0.13483 | 0.13483 | 0.0 | 1.77 Output | 0.00044942 | 0.00044942 | 0.00044942 | 0.0 | 0.01 Modify | 0.001509 | 0.001509 | 0.001509 | 0.0 | 0.02 Other | | 0.2803 | | | 3.67 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: 74922 ave 74922 max 74922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74922 Ave neighs/atom = 645.879 Neighbor list builds = 78 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1370145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370145 -200.68842 -200.68842 -7.7296695 -30.065856 47.534595 -40.657747 -200.68842 0 1370200 -200.68873 -200.68873 0.28418708 0.24666889 0.33494725 0.27094511 -200.68873 0 1370300 -200.68874 -200.68874 -0.37114997 -0.44408681 -0.25702397 -0.41233914 -200.68874 0 1370400 -200.68874 -200.68874 0.17540632 0.18853876 0.032595748 0.30508445 -200.68874 0 1370500 -200.68874 -200.68874 -0.019177052 0.032880152 0.0010188649 -0.091430172 -200.68874 0 1370600 -200.68874 -200.68874 0.026564441 0.0027698136 0.0057552769 0.071168234 -200.68874 0 1370700 -200.68874 -200.68874 -0.018206001 0.032441957 -0.031927257 -0.055132703 -200.68874 0 1370800 -200.68874 -200.68874 0.013991336 0.042259923 0.0031162516 -0.0034021678 -200.68874 0 1370900 -200.68874 -200.68874 0.010158367 -0.028179518 0.022461603 0.036193015 -200.68874 0 1370998 -200.68874 -200.68874 -5.3808199e-09 3.3977196e-05 -3.2436082e-05 -1.5572555e-06 -200.68874 0 Loop time of 9.12338 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 = linesearch alpha is zero Energy initial, next-to-last, final = -200.688420878 -200.688741365 -200.688741365 Force two-norm initial, final = 0.283014 3.75898e-06 Force max component initial, final = 0.192482 1.02777e-06 Final line search alpha, max atom move = 0.5 5.13883e-07 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.37 | 8.37 | 8.37 | 0.0 | 91.74 Neigh | 0.21477 | 0.21477 | 0.21477 | 0.0 | 2.35 Comm | 0.18782 | 0.18782 | 0.18782 | 0.0 | 2.06 Output | 0.00048089 | 0.00048089 | 0.00048089 | 0.0 | 0.01 Modify | 0.0017731 | 0.0017731 | 0.0017731 | 0.0 | 0.02 Other | | 0.3485 | | | 3.82 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: 74870 ave 74870 max 74870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74870 Ave neighs/atom = 645.431 Neighbor list builds = 64 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1370998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370998 -200.6964 -200.6964 -2.4298572 -44.959736 50.802751 -13.132587 -200.6964 0 1371000 -200.69646 -200.69646 -1.1657436 0.70251662 -4.4016627 0.20191529 -200.69646 0 1371100 -200.6965 -200.6965 0.094070255 -0.0038324545 0.25704753 0.028995688 -200.6965 0 1371200 -200.6965 -200.6965 0.053618915 0.14696519 -0.026395577 0.040287132 -200.6965 0 1371300 -200.6965 -200.6965 0.036151208 0.0018418088 0.04126732 0.065344495 -200.6965 0 1371400 -200.6965 -200.6965 0.0077407183 0.0058977917 0.0063277283 0.010996635 -200.6965 0 1371443 -200.6965 -200.6965 0.00092817373 0.0037506898 -0.00090185482 -6.4313834e-05 -200.6965 0 Loop time of 4.69727 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 = -200.696400295 -200.696495911 -200.696495911 Force two-norm initial, final = 0.280058 3.98422e-05 Force max component initial, final = 0.205701 1.51906e-05 Final line search alpha, max atom move = 1 1.51906e-05 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.358 | 4.358 | 4.358 | 0.0 | 92.78 Neigh | 0.051219 | 0.051219 | 0.051219 | 0.0 | 1.09 Comm | 0.0813 | 0.0813 | 0.0813 | 0.0 | 1.73 Output | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.01 Modify | 0.00090241 | 0.00090241 | 0.00090241 | 0.0 | 0.02 Other | | 0.2056 | | | 4.38 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: 74794 ave 74794 max 74794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74794 Ave neighs/atom = 644.776 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1371443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371443 -200.69034 -200.69034 1.7729318 -57.521222 51.72598 11.114037 -200.69034 0 1371500 -200.69044 -200.69044 0.52480656 1.4862362 0.54391849 -0.45573503 -200.69044 0 1371600 -200.69044 -200.69044 0.1170141 0.017234594 0.20704778 0.12675993 -200.69044 0 1371700 -200.69044 -200.69044 -0.018014908 0.05454985 -0.11836273 0.0097681588 -200.69044 0 1371800 -200.69044 -200.69044 0.053171339 -0.072340771 0.17648349 0.055371301 -200.69044 0 1371900 -200.69044 -200.69044 0.0019451206 0.0042045834 0.0010609443 0.00056983401 -200.69044 0 1372000 -200.69044 -200.69044 -0.00041427969 -0.0029602869 0.0069989908 -0.005281543 -200.69044 0 1372100 -200.69044 -200.69044 -0.0013671975 -0.0026229212 0.0034920711 -0.0049707424 -200.69044 0 1372142 -200.69044 -200.69044 -0.0014016243 0.00062301148 0.0003370689 -0.0051649532 -200.69044 0 Loop time of 7.35257 on 1 procs for 699 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.690340751 -200.690443209 -200.690443209 Force two-norm initial, final = 0.316601 2.25111e-05 Force max component initial, final = 0.2329 2.09119e-05 Final line search alpha, max atom move = 1 2.09119e-05 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9404 | 6.9404 | 6.9404 | 0.0 | 94.39 Neigh | 0.03548 | 0.03548 | 0.03548 | 0.0 | 0.48 Comm | 0.1322 | 0.1322 | 0.1322 | 0.0 | 1.80 Output | 0.00043797 | 0.00043797 | 0.00043797 | 0.0 | 0.01 Modify | 0.0013981 | 0.0013981 | 0.0013981 | 0.0 | 0.02 Other | | 0.2427 | | | 3.30 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: 74798 ave 74798 max 74798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74798 Ave neighs/atom = 644.81 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 : 1372142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372142 -200.67343 -200.67343 5.5466257 -64.918737 51.545853 30.012761 -200.67343 0 1372200 -200.67366 -200.67366 -0.2304712 -2.6336033 1.111355 0.83083464 -200.67366 0 1372300 -200.67366 -200.67366 -0.035070435 0.016064145 0.17509876 -0.29637421 -200.67366 0 1372400 -200.67366 -200.67366 -0.039701289 -0.14917731 0.36304981 -0.33297636 -200.67366 0 1372500 -200.67367 -200.67367 -0.0037104848 -0.058996092 -0.0090822848 0.056946922 -200.67367 0 1372600 -200.67367 -200.67367 -0.0082992397 -0.0086120512 -0.0030475621 -0.013238106 -200.67367 0 1372700 -200.67367 -200.67367 0.0019336432 0.0021171582 0.0021143798 0.0015693915 -200.67367 0 1372800 -200.67367 -200.67367 -1.1237177e-05 -2.0043085e-05 -4.4913151e-05 3.1244707e-05 -200.67367 0 1372852 -200.67367 -200.67367 -1.3047533e-07 -1.5346053e-06 -1.1946416e-06 2.3378209e-06 -200.67367 0 Loop time of 7.53996 on 1 procs for 710 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.673430816 -200.67366604 -200.67366604 Force two-norm initial, final = 0.357809 8.19869e-08 Force max component initial, final = 0.262856 1.62321e-08 Final line search alpha, max atom move = 0.5 8.11607e-09 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0155 | 7.0155 | 7.0155 | 0.0 | 93.04 Neigh | 0.098676 | 0.098676 | 0.098676 | 0.0 | 1.31 Comm | 0.11971 | 0.11971 | 0.11971 | 0.0 | 1.59 Output | 0.00039411 | 0.00039411 | 0.00039411 | 0.0 | 0.01 Modify | 0.0014215 | 0.0014215 | 0.0014215 | 0.0 | 0.02 Other | | 0.3043 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74426 ave 74426 max 74426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74426 Ave neighs/atom = 641.603 Neighbor list builds = 34 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1372852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372852 -200.64949 -200.64949 8.1757726 -66.816213 48.471932 42.871598 -200.64949 0 1372900 -200.64984 -200.64984 -3.1061552 0.18783126 -3.6055532 -5.9007438 -200.64984 0 1373000 -200.64986 -200.64986 -0.021453114 -0.012472286 0.022371568 -0.074258623 -200.64986 0 1373100 -200.64987 -200.64987 0.0204171 0.013322561 0.015038698 0.03289004 -200.64987 0 1373200 -200.64987 -200.64987 0.0023859549 0.0039725564 -0.0060911346 0.0092764429 -200.64987 0 1373227 -200.64987 -200.64987 0.002511668 0.0010833178 0.0090200372 -0.0025683509 -200.64987 0 Loop time of 4.10238 on 1 procs for 375 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.649491367 -200.649865238 -200.649865238 Force two-norm initial, final = 0.378224 4.09196e-05 Force max component initial, final = 0.27055 3.65153e-05 Final line search alpha, max atom move = 1 3.65153e-05 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6939 | 3.6939 | 3.6939 | 0.0 | 90.04 Neigh | 0.18238 | 0.18238 | 0.18238 | 0.0 | 4.45 Comm | 0.071254 | 0.071254 | 0.071254 | 0.0 | 1.74 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.01 Modify | 0.00078249 | 0.00078249 | 0.00078249 | 0.0 | 0.02 Other | | 0.1538 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74206 ave 74206 max 74206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74206 Ave neighs/atom = 639.707 Neighbor list builds = 56 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1373227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373227 -200.6224 -200.6224 8.9223578 -64.948798 43.4878 48.228072 -200.6224 0 1373300 -200.62282 -200.62282 -2.1207833 -1.1454521 -2.1932508 -3.0236472 -200.62282 0 1373400 -200.62284 -200.62284 0.33084499 0.31719083 1.0653727 -0.39002858 -200.62284 0 1373500 -200.62284 -200.62284 0.1237595 0.19052771 0.058112598 0.1226382 -200.62284 0 1373600 -200.62284 -200.62284 0.058283749 0.062728074 0.090049696 0.022073476 -200.62284 0 1373700 -200.62284 -200.62284 -0.021095684 -0.014259639 -0.022689153 -0.026338261 -200.62284 0 1373800 -200.62284 -200.62284 -0.0046596336 0.0059238997 -0.0010192862 -0.018883514 -200.62284 0 1373873 -200.62284 -200.62284 0.00095177701 0.00065729281 -0.0012337631 0.0034318013 -200.62284 0 Loop time of 7.05641 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 = -200.622397124 -200.62283797 -200.62283797 Force two-norm initial, final = 0.373982 1.72953e-05 Force max component initial, final = 0.263007 1.38952e-05 Final line search alpha, max atom move = 1 1.38952e-05 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3088 | 6.3088 | 6.3088 | 0.0 | 89.41 Neigh | 0.30575 | 0.30575 | 0.30575 | 0.0 | 4.33 Comm | 0.13709 | 0.13709 | 0.13709 | 0.0 | 1.94 Output | 0.00034261 | 0.00034261 | 0.00034261 | 0.0 | 0.00 Modify | 0.0013573 | 0.0013573 | 0.0013573 | 0.0 | 0.02 Other | | 0.303 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74198 ave 74198 max 74198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74198 Ave neighs/atom = 639.638 Neighbor list builds = 90 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 : 1373873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373873 -200.59563 -200.59563 8.7309163 -58.385372 36.959621 47.6185 -200.59563 0 1373900 -200.59601 -200.59601 5.2811062 6.1052225 1.86652 7.8715762 -200.59601 0 1374000 -200.59605 -200.59605 1.356626 1.1512771 1.586636 1.3319649 -200.59605 0 1374100 -200.59605 -200.59605 -0.12972391 -0.19916804 -0.21167953 0.021675832 -200.59605 0 1374200 -200.59605 -200.59605 -0.026246761 -0.06133439 -0.082476592 0.065070698 -200.59605 0 1374300 -200.59605 -200.59605 0.0052071179 -0.0085305064 0.0013759122 0.022775948 -200.59605 0 1374400 -200.59605 -200.59605 -0.023111606 -0.027042853 -0.013033547 -0.029258417 -200.59605 0 1374500 -200.59605 -200.59605 0.01041696 -0.013977561 0.00030437545 0.044924066 -200.59605 0 1374600 -200.59605 -200.59605 -0.0034916381 0.010131046 -0.019608059 -0.00099790182 -200.59605 0 1374700 -200.59605 -200.59605 0.00090464263 0.0026440069 -0.00065742094 0.00072734199 -200.59605 0 1374800 -200.59605 -200.59605 -0.00061471074 0.0010929469 -0.0019334012 -0.001003678 -200.59605 0 1374900 -200.59605 -200.59605 -0.0006534175 0.00071239546 -0.0012702711 -0.0014023769 -200.59605 0 1374960 -200.59605 -200.59605 -1.7434291e-07 1.9342703e-06 1.7217021e-06 -4.1790012e-06 -200.59605 0 Loop time of 11.6825 on 1 procs for 1087 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.595634452 -200.596048162 -200.596048162 Force two-norm initial, final = 0.342059 2.20089e-07 Force max component initial, final = 0.236445 5.14379e-08 Final line search alpha, max atom move = 0.5 2.5719e-08 Iterations, force evaluations = 1087 2174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.722 | 10.722 | 10.722 | 0.0 | 91.78 Neigh | 0.33826 | 0.33826 | 0.33826 | 0.0 | 2.90 Comm | 0.17746 | 0.17746 | 0.17746 | 0.0 | 1.52 Output | 0.00063992 | 0.00063992 | 0.00063992 | 0.0 | 0.01 Modify | 0.0021896 | 0.0021896 | 0.0021896 | 0.0 | 0.02 Other | | 0.4421 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74166 ave 74166 max 74166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74166 Ave neighs/atom = 639.362 Neighbor list builds = 102 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 : 1374960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374960 -200.57207 -200.57207 7.7039547 -48.818391 29.488982 42.441273 -200.57207 0 1375000 -200.57236 -200.57236 -0.58355069 -0.77119777 -0.076193491 -0.90326079 -200.57236 0 1375100 -200.57238 -200.57238 0.47458784 0.26075557 1.1094354 0.053572571 -200.57238 0 1375200 -200.57238 -200.57238 -0.15854513 0.042789833 -0.30678095 -0.21164426 -200.57238 0 1375300 -200.57238 -200.57238 -0.012760554 0.058155106 -0.074559269 -0.021877499 -200.57238 0 1375400 -200.57238 -200.57238 -0.021674963 -0.060594643 -0.084359757 0.079929511 -200.57238 0 1375500 -200.57238 -200.57238 0.0017998602 -0.033975854 0.037618207 0.0017572273 -200.57238 0 1375600 -200.57238 -200.57238 -3.9447956e-05 -0.0023483585 0.0033570875 -0.0011270729 -200.57238 0 1375682 -200.57238 -200.57238 6.3065772e-07 -1.4206665e-07 -2.4327118e-06 4.4667516e-06 -200.57238 0 Loop time of 7.68437 on 1 procs for 722 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.572065112 -200.572378815 -200.572378815 Force two-norm initial, final = 0.289956 1.85236e-07 Force max component initial, final = 0.197714 3.99015e-08 Final line search alpha, max atom move = 0.5 1.99507e-08 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1071 | 7.1071 | 7.1071 | 0.0 | 92.49 Neigh | 0.15401 | 0.15401 | 0.15401 | 0.0 | 2.00 Comm | 0.1312 | 0.1312 | 0.1312 | 0.0 | 1.71 Output | 0.0003984 | 0.0003984 | 0.0003984 | 0.0 | 0.01 Modify | 0.0014884 | 0.0014884 | 0.0014884 | 0.0 | 0.02 Other | | 0.2902 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74186 ave 74186 max 74186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74186 Ave neighs/atom = 639.534 Neighbor list builds = 50 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1375682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375682 -200.55388 -200.55388 6.2592997 -35.711808 21.302777 33.18693 -200.55388 0 1375700 -200.55403 -200.55403 -0.91972237 -0.58895638 -2.0284597 -0.14175104 -200.55403 0 1375800 -200.55406 -200.55406 0.3185319 0.26370947 0.14963608 0.54225016 -200.55406 0 1375900 -200.55406 -200.55406 -0.11021953 -0.071218017 -0.089727227 -0.16971336 -200.55406 0 1376000 -200.55406 -200.55406 -0.03195799 0.068693685 -0.030812318 -0.13375534 -200.55406 0 1376100 -200.55406 -200.55406 -0.030716757 -0.024337559 -0.039877113 -0.027935598 -200.55406 0 1376200 -200.55406 -200.55406 0.0097781279 0.015795168 0.0095222321 0.0040169834 -200.55406 0 1376300 -200.55406 -200.55406 -0.0024055988 -0.0027055103 -0.0035865815 -0.00092470469 -200.55406 0 1376400 -200.55406 -200.55406 0.00026092893 0.00024709739 0.00073701594 -0.00020132655 -200.55406 0 1376500 -200.55406 -200.55406 -0.00030048993 0.00084393332 -0.0004230327 -0.0013223704 -200.55406 0 1376600 -200.55406 -200.55406 3.0252544e-06 6.6624366e-05 0.00014484201 -0.00020239061 -200.55406 0 1376700 -200.55406 -200.55406 2.6695563e-06 -1.5367409e-07 -1.6901002e-06 9.8524434e-06 -200.55406 0 1376800 -200.55406 -200.55406 -7.5192212e-07 -8.3879142e-06 8.9888636e-06 -2.8567159e-06 -200.55406 0 1376900 -200.55406 -200.55406 8.7216109e-09 1.5383082e-08 9.8802176e-10 9.7937291e-09 -200.55406 0 1376955 -200.55406 -200.55406 -1.7680998e-09 1.3487949e-09 4.5829069e-09 -1.1236001e-08 -200.55406 0 Loop time of 13.3992 on 1 procs for 1273 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.553878682 -200.554064574 -200.554064574 Force two-norm initial, final = 0.217119 5.03346e-11 Force max component initial, final = 0.144643 4.55057e-11 Final line search alpha, max atom move = 1 4.55057e-11 Iterations, force evaluations = 1273 2546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.519 | 12.519 | 12.519 | 0.0 | 93.43 Neigh | 0.1109 | 0.1109 | 0.1109 | 0.0 | 0.83 Comm | 0.20581 | 0.20581 | 0.20581 | 0.0 | 1.54 Output | 0.00078726 | 0.00078726 | 0.00078726 | 0.0 | 0.01 Modify | 0.0026174 | 0.0026174 | 0.0026174 | 0.0 | 0.02 Other | | 0.56 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74170 ave 74170 max 74170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74170 Ave neighs/atom = 639.397 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 : 1376955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376955 -200.54258 -200.54258 3.6887344 -21.892438 12.65334 20.305301 -200.54258 0 1377000 -200.54265 -200.54265 -0.65029918 -0.040498247 -1.5974436 -0.31295564 -200.54265 0 1377100 -200.54265 -200.54265 -0.037306471 -0.5773725 0.3364558 0.12899729 -200.54265 0 1377200 -200.54265 -200.54265 -0.36975249 0.012950665 -0.70872099 -0.41348714 -200.54265 0 1377300 -200.54265 -200.54265 0.061293621 0.15753961 0.040326516 -0.013985263 -200.54265 0 1377400 -200.54265 -200.54265 0.02474708 0.033175022 0.037677721 0.0033884984 -200.54265 0 1377500 -200.54265 -200.54265 -0.038240488 -0.033176462 -0.042932284 -0.038612717 -200.54265 0 1377600 -200.54265 -200.54265 0.024271796 0.03146479 0.02193202 0.019418577 -200.54265 0 1377700 -200.54265 -200.54265 -0.013612714 -0.034591731 -0.017902719 0.011656309 -200.54265 0 1377800 -200.54265 -200.54265 -8.4696709e-05 0.00035333907 -0.001149844 0.00054241484 -200.54265 0 1377900 -200.54265 -200.54265 -2.9380649e-05 -2.5843226e-05 -6.9547895e-05 7.2491735e-06 -200.54265 0 1378000 -200.54265 -200.54265 -1.1511091e-08 -1.2892852e-07 -7.0892705e-06 7.1836657e-06 -200.54265 0 1378100 -200.54265 -200.54265 2.5132481e-06 3.7100493e-06 1.0840608e-06 2.7456342e-06 -200.54265 0 1378200 -200.54265 -200.54265 -1.2884425e-06 -1.5513491e-06 -1.232379e-06 -1.0815994e-06 -200.54265 0 1378243 -200.54265 -200.54265 -4.7994098e-06 -4.5400548e-06 -4.2312922e-06 -5.6268824e-06 -200.54265 0 Loop time of 13.5393 on 1 procs for 1288 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.54258038 -200.542653148 -200.542653148 Force two-norm initial, final = 0.132415 3.51295e-08 Force max component initial, final = 0.0886753 2.27907e-08 Final line search alpha, max atom move = 1 2.27907e-08 Iterations, force evaluations = 1288 2575 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.673 | 12.673 | 12.673 | 0.0 | 93.60 Neigh | 0.054385 | 0.054385 | 0.054385 | 0.0 | 0.40 Comm | 0.2124 | 0.2124 | 0.2124 | 0.0 | 1.57 Output | 0.00079894 | 0.00079894 | 0.00079894 | 0.0 | 0.01 Modify | 0.0026677 | 0.0026677 | 0.0026677 | 0.0 | 0.02 Other | | 0.5958 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74154 ave 74154 max 74154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74154 Ave neighs/atom = 639.259 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 : 1378243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378243 -200.53905 -200.53905 1.3674468 -6.7419881 4.0033898 6.8409387 -200.53905 0 1378300 -200.53906 -200.53906 0.072031694 0.27770949 -0.0030473381 -0.058567073 -200.53906 0 1378400 -200.53906 -200.53906 0.067710906 0.24435747 -0.072689706 0.031464955 -200.53906 0 1378500 -200.53906 -200.53906 0.031551218 0.040950279 0.020491758 0.033211618 -200.53906 0 1378600 -200.53906 -200.53906 -0.0040467891 -0.03019716 -0.0083117788 0.026368572 -200.53906 0 1378700 -200.53906 -200.53906 -0.015733083 -0.044929839 -0.0011206026 -0.0011488058 -200.53906 0 1378800 -200.53906 -200.53906 -0.018994711 -0.051469843 -0.014076725 0.0085624338 -200.53906 0 1378900 -200.53906 -200.53906 -0.0048985372 0.010102154 0.0040989713 -0.028896737 -200.53906 0 1379000 -200.53906 -200.53906 -0.0060156657 0.0029722405 0.0018960029 -0.02291524 -200.53906 0 1379100 -200.53906 -200.53906 0.0014136079 -0.0055306618 0.0053190224 0.0044524631 -200.53906 0 1379200 -200.53906 -200.53906 -0.0028019848 -0.0047824488 -0.0048033073 0.0011798017 -200.53906 0 1379211 -200.53906 -200.53906 -0.0035876495 0.00042987813 -0.00093432341 -0.010258503 -200.53906 0 Loop time of 10.1271 on 1 procs for 968 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.539051391 -200.539061224 -200.539061224 Force two-norm initial, final = 0.042599 4.20527e-05 Force max component initial, final = 0.0277102 4.15529e-05 Final line search alpha, max atom move = 1 4.15529e-05 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5498 | 9.5498 | 9.5498 | 0.0 | 94.30 Neigh | 0.043784 | 0.043784 | 0.043784 | 0.0 | 0.43 Comm | 0.13586 | 0.13586 | 0.13586 | 0.0 | 1.34 Output | 0.00057983 | 0.00057983 | 0.00057983 | 0.0 | 0.01 Modify | 0.0019524 | 0.0019524 | 0.0019524 | 0.0 | 0.02 Other | | 0.3951 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74182 ave 74182 max 74182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74182 Ave neighs/atom = 639.5 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1379211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379211 -200.54352 -200.54352 -1.3334928 8.5198912 -4.8998188 -7.6205506 -200.54352 0 1379300 -200.54353 -200.54353 0.014845237 0.10742344 0.025300574 -0.088188305 -200.54353 0 1379400 -200.54353 -200.54353 -0.106983 -0.12528958 -0.11409629 -0.081563136 -200.54353 0 1379500 -200.54353 -200.54353 0.038262097 -0.05200817 0.041212797 0.12558166 -200.54353 0 1379600 -200.54353 -200.54353 0.01664263 0.0078224369 0.0027659569 0.039339496 -200.54353 0 1379700 -200.54353 -200.54353 0.0042687349 0.0065989204 0.0095513491 -0.0033440648 -200.54353 0 1379800 -200.54353 -200.54353 0.0094818379 0.0031926859 0.01439485 0.010857978 -200.54353 0 1379900 -200.54353 -200.54353 0.0023066812 -0.00050121769 0.0034672578 0.0039540034 -200.54353 0 1379983 -200.54353 -200.54353 3.3604394e-07 -1.5642575e-06 -1.3160876e-06 3.888477e-06 -200.54353 0 Loop time of 8.09697 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 = linesearch alpha is zero Energy initial, next-to-last, final = -200.543521562 -200.543534312 -200.543534312 Force two-norm initial, final = 0.0508724 1.95408e-07 Force max component initial, final = 0.0345114 4.18801e-08 Final line search alpha, max atom move = 0.5 2.094e-08 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.643 | 7.643 | 7.643 | 0.0 | 94.39 Neigh | 0.031828 | 0.031828 | 0.031828 | 0.0 | 0.39 Comm | 0.12316 | 0.12316 | 0.12316 | 0.0 | 1.52 Output | 0.0004158 | 0.0004158 | 0.0004158 | 0.0 | 0.01 Modify | 0.0016272 | 0.0016272 | 0.0016272 | 0.0 | 0.02 Other | | 0.2969 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74150 ave 74150 max 74150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74150 Ave neighs/atom = 639.224 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 : 1379983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379983 -200.55567 -200.55567 -3.9096529 23.150958 -13.461354 -21.418562 -200.55567 0 1380000 -200.55574 -200.55574 -0.24045218 -0.96131244 -0.037445197 0.2774011 -200.55574 0 1380100 -200.55575 -200.55575 -0.59032195 -0.48922689 -0.22030241 -1.0614366 -200.55575 0 1380200 -200.55575 -200.55575 -0.11773706 0.23530343 -0.39575752 -0.19275708 -200.55575 0 1380300 -200.55575 -200.55575 -0.080615014 0.0529284 -0.41543165 0.12065821 -200.55575 0 1380400 -200.55575 -200.55575 0.29257556 0.17394862 0.25500359 0.44877446 -200.55575 0 1380500 -200.55575 -200.55575 -0.069521758 -0.075391549 -0.17251895 0.03934522 -200.55575 0 1380600 -200.55575 -200.55575 -0.019768428 -0.0038175622 -0.016360194 -0.039127528 -200.55575 0 1380700 -200.55575 -200.55575 0.0030241852 0.0011422093 0.0030475565 0.0048827897 -200.55575 0 1380800 -200.55575 -200.55575 -0.0021601082 -0.0016914312 -0.0034963699 -0.0012925234 -200.55575 0 1380900 -200.55575 -200.55575 0.00020479486 0.00018438804 0.00031686292 0.00011313361 -200.55575 0 1381000 -200.55575 -200.55575 -9.1921306e-05 -0.00014843816 -1.425946e-05 -0.0001130663 -200.55575 0 1381100 -200.55575 -200.55575 9.0373979e-08 4.6941484e-07 -1.9136189e-07 -6.9310159e-09 -200.55575 0 1381200 -200.55575 -200.55575 -1.058354e-09 -5.136167e-09 -3.5537858e-09 5.5148907e-09 -200.55575 0 1381227 -200.55575 -200.55575 2.2556605e-09 -2.2023941e-09 5.2671907e-09 3.7021848e-09 -200.55575 0 Loop time of 13.0451 on 1 procs for 1244 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.555669373 -200.555750255 -200.555750255 Force two-norm initial, final = 0.140005 2.86297e-11 Force max component initial, final = 0.0937761 2.13363e-11 Final line search alpha, max atom move = 1 2.13363e-11 Iterations, force evaluations = 1244 2488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.295 | 12.295 | 12.295 | 0.0 | 94.25 Neigh | 0.05548 | 0.05548 | 0.05548 | 0.0 | 0.43 Comm | 0.18151 | 0.18151 | 0.18151 | 0.0 | 1.39 Output | 0.00076103 | 0.00076103 | 0.00076103 | 0.0 | 0.01 Modify | 0.0025735 | 0.0025735 | 0.0025735 | 0.0 | 0.02 Other | | 0.5102 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9371 ave 9371 max 9371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74126 ave 74126 max 74126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74126 Ave neighs/atom = 639.017 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 : 1381227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381227 -200.57453 -200.57453 -6.3608936 36.44489 -22.027959 -33.499613 -200.57453 0 1381300 -200.57472 -200.57472 -0.40748883 -0.23835217 -0.25741555 -0.72669877 -200.57472 0 1381400 -200.57472 -200.57472 -0.62000576 -1.0944145 -1.0146428 0.24904 -200.57472 0 1381500 -200.57472 -200.57472 0.065844503 0.12894019 0.15124495 -0.082651634 -200.57472 0 1381600 -200.57472 -200.57472 -0.033042653 -0.034509782 -0.022638332 -0.041979845 -200.57472 0 1381700 -200.57472 -200.57472 -0.013807917 -0.032906541 -0.013648002 0.0051307922 -200.57472 0 1381771 -200.57472 -200.57472 0.0086554159 0.0082355325 0.014110176 0.0036205396 -200.57472 0 Loop time of 5.83828 on 1 procs for 544 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.574529425 -200.574724086 -200.574724086 Force two-norm initial, final = 0.221108 7.96387e-05 Force max component initial, final = 0.14762 5.7157e-05 Final line search alpha, max atom move = 1 5.7157e-05 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.431 | 5.431 | 5.431 | 0.0 | 93.02 Neigh | 0.13369 | 0.13369 | 0.13369 | 0.0 | 2.29 Comm | 0.071413 | 0.071413 | 0.071413 | 0.0 | 1.22 Output | 0.00031018 | 0.00031018 | 0.00031018 | 0.0 | 0.01 Modify | 0.0011148 | 0.0011148 | 0.0011148 | 0.0 | 0.02 Other | | 0.2007 | | | 3.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74118 ave 74118 max 74118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74118 Ave neighs/atom = 638.948 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 : 1381771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381771 -200.59851 -200.59851 -7.8825946 48.411564 -29.80332 -42.256027 -200.59851 0 1381800 -200.5988 -200.5988 -0.088618081 0.15245592 0.29156021 -0.70987037 -200.5988 0 1381900 -200.59883 -200.59883 -0.034252431 0.19291807 0.28782888 -0.58350425 -200.59883 0 1382000 -200.59883 -200.59883 -0.048776388 -0.050691248 -0.0683422 -0.027295717 -200.59883 0 1382100 -200.59883 -200.59883 -0.0061656391 0.0027502198 -0.0039295751 -0.017317562 -200.59883 0 1382200 -200.59883 -200.59883 0.0043413376 0.0027635525 0.0039507263 0.006309734 -200.59883 0 1382300 -200.59883 -200.59883 -0.00207927 -0.00051887448 -0.0017228987 -0.0039960369 -200.59883 0 1382400 -200.59883 -200.59883 -2.9005916e-05 -8.5786639e-05 -4.6977325e-05 4.5746216e-05 -200.59883 0 1382500 -200.59883 -200.59883 0.00011275412 0.00012344868 0.00012752609 8.7287579e-05 -200.59883 0 1382600 -200.59883 -200.59883 2.3656247e-07 -1.2138086e-07 7.2193333e-08 7.5887494e-07 -200.59883 0 1382672 -200.59883 -200.59883 1.0883234e-08 1.5913256e-08 1.5082327e-08 1.6541177e-09 -200.59883 0 Loop time of 9.53143 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 = -200.5985133 -200.598831202 -200.598831202 Force two-norm initial, final = 0.288907 2.0783e-10 Force max component initial, final = 0.196079 6.44309e-11 Final line search alpha, max atom move = 1 6.44309e-11 Iterations, force evaluations = 901 1801 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8881 | 8.8881 | 8.8881 | 0.0 | 93.25 Neigh | 0.09569 | 0.09569 | 0.09569 | 0.0 | 1.00 Comm | 0.13999 | 0.13999 | 0.13999 | 0.0 | 1.47 Output | 0.00051117 | 0.00051117 | 0.00051117 | 0.0 | 0.01 Modify | 0.0018218 | 0.0018218 | 0.0018218 | 0.0 | 0.02 Other | | 0.4053 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74118 ave 74118 max 74118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74118 Ave neighs/atom = 638.948 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 : 1382672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382672 -200.62536 -200.62536 -8.8248788 57.530597 -36.852571 -47.152663 -200.62536 0 1382700 -200.62572 -200.62572 2.3244123 2.9280141 -2.4444129 6.4896356 -200.62572 0 1382800 -200.62576 -200.62576 -0.88106247 0.03581157 -1.6988601 -0.98013883 -200.62576 0 1382900 -200.62577 -200.62577 0.22967022 0.35956605 0.42748054 -0.098035917 -200.62577 0 1383000 -200.62577 -200.62577 0.54249843 0.64379995 0.59457667 0.38911869 -200.62577 0 1383100 -200.62577 -200.62577 -0.010596751 -0.013415097 -0.013843504 -0.0045316505 -200.62577 0 1383200 -200.62577 -200.62577 -0.0089726756 -0.0024212772 -0.01156837 -0.012928379 -200.62577 0 1383300 -200.62577 -200.62577 0.0046039662 0.003351052 0.0091879397 0.0012729068 -200.62577 0 1383400 -200.62577 -200.62577 0.00094910498 0.0007432178 0.00098327049 0.0011208267 -200.62577 0 1383500 -200.62577 -200.62577 -0.00029580849 3.7510709e-05 -0.00056711808 -0.00035781811 -200.62577 0 1383600 -200.62577 -200.62577 9.1005279e-07 2.2851305e-06 -3.5518471e-06 3.9968749e-06 -200.62577 0 1383700 -200.62577 -200.62577 -1.5052058e-09 -9.467152e-08 1.8128393e-07 -9.1128029e-08 -200.62577 0 1383800 -200.62577 -200.62577 -3.1379713e-09 -6.5973239e-09 -1.4024792e-09 -1.4141109e-09 -200.62577 0 1383884 -200.62577 -200.62577 -1.9754349e-10 -6.3401529e-10 -2.8077465e-10 3.2215948e-10 -200.62577 0 Loop time of 12.8746 on 1 procs for 1212 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.625360458 -200.625769405 -200.625769405 Force two-norm initial, final = 0.338332 3.31837e-12 Force max component initial, final = 0.232997 2.56669e-12 Final line search alpha, max atom move = 1 2.56669e-12 Iterations, force evaluations = 1212 2424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12 | 12 | 12 | 0.0 | 93.21 Neigh | 0.1929 | 0.1929 | 0.1929 | 0.0 | 1.50 Comm | 0.19317 | 0.19317 | 0.19317 | 0.0 | 1.50 Output | 0.00068498 | 0.00068498 | 0.00068498 | 0.0 | 0.01 Modify | 0.0024908 | 0.0024908 | 0.0024908 | 0.0 | 0.02 Other | | 0.4853 | | | 3.77 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: 74126 ave 74126 max 74126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74126 Ave neighs/atom = 639.017 Neighbor list builds = 66 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 : 1383884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383884 -200.65216 -200.65216 -8.9172559 63.252371 -43.10656 -46.897579 -200.65216 0 1383900 -200.65253 -200.65253 0.058295938 0.63609847 -0.29641414 -0.16479651 -200.65253 0 1384000 -200.65259 -200.65259 0.14493345 -1.3292371 0.5268624 1.2371751 -200.65259 0 1384100 -200.65259 -200.65259 0.045246475 0.20979614 0.075751627 -0.14980834 -200.65259 0 1384200 -200.65259 -200.65259 -0.099387126 -0.24443222 -0.15852523 0.10479607 -200.65259 0 1384300 -200.65259 -200.65259 0.034706194 0.18413088 0.15962617 -0.23963847 -200.65259 0 1384400 -200.65259 -200.65259 -0.0023294201 -0.0063115873 0.009646711 -0.010323384 -200.65259 0 1384500 -200.65259 -200.65259 0.0071944643 0.019641659 0.0085191308 -0.0065773968 -200.65259 0 1384600 -200.65259 -200.65259 -0.0061912825 -0.0029183622 -0.015813724 0.00015823862 -200.65259 0 1384700 -200.65259 -200.65259 4.1287566e-05 2.2198251e-05 0.00010200355 -3.391047e-07 -200.65259 0 1384768 -200.65259 -200.65259 -9.1379845e-05 -0.0001060837 -8.5353003e-05 -8.2702834e-05 -200.65259 0 Loop time of 9.3146 on 1 procs for 884 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.652162769 -200.652589682 -200.652589682 Force two-norm initial, final = 0.36549 7.05671e-07 Force max component initial, final = 0.256153 4.29411e-07 Final line search alpha, max atom move = 1 4.29411e-07 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6639 | 8.6639 | 8.6639 | 0.0 | 93.01 Neigh | 0.14268 | 0.14268 | 0.14268 | 0.0 | 1.53 Comm | 0.15445 | 0.15445 | 0.15445 | 0.0 | 1.66 Output | 0.000525 | 0.000525 | 0.000525 | 0.0 | 0.01 Modify | 0.001754 | 0.001754 | 0.001754 | 0.0 | 0.02 Other | | 0.3513 | | | 3.77 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: 74318 ave 74318 max 74318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74318 Ave neighs/atom = 640.672 Neighbor list builds = 40 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1384768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384768 -200.67543 -200.67543 -7.527442 65.452351 -47.633005 -40.401672 -200.67543 0 1384800 -200.67576 -200.67576 2.3928624 1.3904653 3.1559601 2.6321618 -200.67576 0 1384900 -200.67578 -200.67578 0.48570398 0.1904003 1.207062 0.059649583 -200.67578 0 1385000 -200.67578 -200.67578 -0.11780067 -0.28225381 -0.058458004 -0.012690186 -200.67578 0 1385100 -200.67578 -200.67578 -0.094980414 -0.040812838 -0.17475132 -0.069377082 -200.67578 0 1385200 -200.67578 -200.67578 0.033883865 0.069085692 0.0016602685 0.030905634 -200.67578 0 1385300 -200.67578 -200.67578 0.05694742 0.040762498 0.09674555 0.033334212 -200.67578 0 1385400 -200.67578 -200.67578 -0.0017664736 0.00082855292 0.0011046778 -0.0072326516 -200.67578 0 1385500 -200.67578 -200.67578 0.00089697869 0.0058922979 -0.013106242 0.0099048806 -200.67578 0 1385600 -200.67578 -200.67578 -0.00037403789 -0.00056608385 -0.0006098016 5.3771787e-05 -200.67578 0 1385700 -200.67578 -200.67578 0.00058133783 0.00040614039 0.00057176023 0.00076611288 -200.67578 0 1385800 -200.67578 -200.67578 -0.00038705018 -5.2219878e-05 -0.0014869658 0.00037803511 -200.67578 0 1385826 -200.67578 -200.67578 6.1352505e-08 -2.1707364e-07 1.9940474e-07 2.0172641e-07 -200.67578 0 Loop time of 11.1439 on 1 procs for 1058 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.675432249 -200.675782388 -200.675782388 Force two-norm initial, final = 0.36782 3.22237e-07 Force max component initial, final = 0.265044 7.09256e-08 Final line search alpha, max atom move = 0.5 3.54628e-08 Iterations, force evaluations = 1058 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.348 | 10.348 | 10.348 | 0.0 | 92.86 Neigh | 0.12066 | 0.12066 | 0.12066 | 0.0 | 1.08 Comm | 0.18233 | 0.18233 | 0.18233 | 0.0 | 1.64 Output | 0.0088699 | 0.0088699 | 0.0088699 | 0.0 | 0.08 Modify | 0.0021913 | 0.0021913 | 0.0021913 | 0.0 | 0.02 Other | | 0.4817 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74354 ave 74354 max 74354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74354 Ave neighs/atom = 640.983 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 : 1385826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385826 -200.69133 -200.69133 -4.9777737 63.296396 -50.747305 -27.482412 -200.69133 0 1385900 -200.69154 -200.69154 0.54694944 0.52716532 1.8504481 -0.73676513 -200.69154 0 1386000 -200.69154 -200.69154 0.012458276 -0.032633959 0.067371936 0.002636851 -200.69154 0 1386100 -200.69154 -200.69154 0.0042469595 0.044760912 -0.015457446 -0.016562587 -200.69154 0 1386200 -200.69154 -200.69154 0.013952873 0.022173853 0.002116436 0.017568329 -200.69154 0 1386300 -200.69154 -200.69154 -3.5156566e-05 -7.7514253e-05 1.1999311e-05 -3.9954755e-05 -200.69154 0 1386393 -200.69154 -200.69154 1.4704966e-06 -2.5270086e-05 4.5536891e-05 -1.5855316e-05 -200.69154 0 Loop time of 5.9522 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 = -200.691325046 -200.691538493 -200.691538493 Force two-norm initial, final = 0.347572 2.42843e-07 Force max component initial, final = 0.256297 1.84439e-07 Final line search alpha, max atom move = 1 1.84439e-07 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5426 | 5.5426 | 5.5426 | 0.0 | 93.12 Neigh | 0.090253 | 0.090253 | 0.090253 | 0.0 | 1.52 Comm | 0.070654 | 0.070654 | 0.070654 | 0.0 | 1.19 Output | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.00 Modify | 0.0011675 | 0.0011675 | 0.0011675 | 0.0 | 0.02 Other | | 0.2472 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74730 ave 74730 max 74730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74730 Ave neighs/atom = 644.224 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 : 1386393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386393 -200.69609 -200.69609 -1.5138114 55.648465 -51.831533 -8.3583659 -200.69609 0 1386400 -200.69618 -200.69618 0.18749124 0.069261037 0.38323637 0.1099763 -200.69618 0 1386500 -200.69619 -200.69619 0.67123816 0.70115834 0.66245519 0.65010094 -200.69619 0 1386600 -200.69619 -200.69619 -0.015674682 0.22349748 -0.23166742 -0.038854107 -200.69619 0 1386700 -200.69619 -200.69619 -0.0066221928 -0.0036292288 -0.010404979 -0.0058323703 -200.69619 0 1386777 -200.69619 -200.69619 0.0018971271 0.0033108239 0.00061638161 0.0017641759 -200.69619 0 Loop time of 4.04915 on 1 procs for 384 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.696093054 -200.696185699 -200.696185699 Force two-norm initial, final = 0.309886 1.765e-05 Force max component initial, final = 0.225321 1.34006e-05 Final line search alpha, max atom move = 1 1.34006e-05 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7978 | 3.7978 | 3.7978 | 0.0 | 93.79 Neigh | 0.051428 | 0.051428 | 0.051428 | 0.0 | 1.27 Comm | 0.042408 | 0.042408 | 0.042408 | 0.0 | 1.05 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.01 Modify | 0.0089438 | 0.0089438 | 0.0089438 | 0.0 | 0.22 Other | | 0.1484 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74742 ave 74742 max 74742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74742 Ave neighs/atom = 644.328 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1386777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386777 -200.68666 -200.68666 3.2669763 44.320763 -51.041519 16.521685 -200.68666 0 1386800 -200.68676 -200.68676 2.5301793 3.9874146 3.5521371 0.050986106 -200.68676 0 1386900 -200.68677 -200.68677 -0.0305265 0.0018800155 0.11670367 -0.21016318 -200.68677 0 1387000 -200.68677 -200.68677 0.039601755 -0.041769686 -0.020370185 0.18094514 -200.68677 0 1387100 -200.68677 -200.68677 0.10430197 -0.11356983 0.14945268 0.27702307 -200.68677 0 1387200 -200.68677 -200.68677 -0.017127977 -0.013574536 -0.016798376 -0.021011019 -200.68677 0 1387300 -200.68677 -200.68677 0.013682749 0.077875179 -0.013665531 -0.023161402 -200.68677 0 1387393 -200.68677 -200.68677 -0.0043329578 -0.0041349064 -0.0039135552 -0.0049504118 -200.68677 0 Loop time of 6.39724 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 = -200.686657049 -200.686767073 -200.686767073 Force two-norm initial, final = 0.282147 3.32977e-05 Force max component initial, final = 0.206664 2.00432e-05 Final line search alpha, max atom move = 1 2.00432e-05 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0224 | 6.0224 | 6.0224 | 0.0 | 94.14 Neigh | 0.026896 | 0.026896 | 0.026896 | 0.0 | 0.42 Comm | 0.10279 | 0.10279 | 0.10279 | 0.0 | 1.61 Output | 0.00036407 | 0.00036407 | 0.00036407 | 0.0 | 0.01 Modify | 0.0012567 | 0.0012567 | 0.0012567 | 0.0 | 0.02 Other | | 0.2435 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74778 ave 74778 max 74778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74778 Ave neighs/atom = 644.638 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 : 1387393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387393 -200.66126 -200.66126 8.4987955 29.054551 -48.297912 44.739748 -200.66126 0 1387400 -200.66151 -200.66151 1.0499752 0.4080819 0.31618955 2.4256542 -200.66151 0 1387500 -200.66163 -200.66163 -0.45648481 -0.22706265 -0.34412554 -0.79826625 -200.66163 0 1387600 -200.66163 -200.66163 -0.19216837 -0.42331001 -0.20275296 0.049557861 -200.66163 0 1387700 -200.66163 -200.66163 -0.12076704 0.042847255 -0.053208523 -0.35193985 -200.66163 0 1387800 -200.66163 -200.66163 -0.054408528 -0.09436558 -0.12734221 0.058482206 -200.66163 0 1387900 -200.66163 -200.66163 -0.009052646 -0.058536537 0.068131634 -0.036753035 -200.66163 0 1388000 -200.66163 -200.66163 -0.015974626 -0.098608461 -0.084977935 0.13566252 -200.66163 0 1388100 -200.66163 -200.66163 0.029995053 -0.13902537 0.050866561 0.17814397 -200.66163 0 1388200 -200.66163 -200.66163 0.016019059 0.0038932487 0.012040503 0.032123424 -200.66163 0 1388300 -200.66163 -200.66163 0.00013786118 0.00068410895 0.00046911163 -0.00073963703 -200.66163 0 1388394 -200.66163 -200.66163 5.3118039e-05 0.00020323186 0.00019854646 -0.00024242421 -200.66163 0 Loop time of 10.5092 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 = -200.661263935 -200.661630797 -200.661630797 Force two-norm initial, final = 0.293707 1.68511e-06 Force max component initial, final = 0.195561 9.81483e-07 Final line search alpha, max atom move = 1 9.81483e-07 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7864 | 9.7864 | 9.7864 | 0.0 | 93.12 Neigh | 0.10922 | 0.10922 | 0.10922 | 0.0 | 1.04 Comm | 0.1683 | 0.1683 | 0.1683 | 0.0 | 1.60 Output | 0.00057602 | 0.00057602 | 0.00057602 | 0.0 | 0.01 Modify | 0.0020659 | 0.0020659 | 0.0020659 | 0.0 | 0.02 Other | | 0.4427 | | | 4.21 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: 74894 ave 74894 max 74894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74894 Ave neighs/atom = 645.638 Neighbor list builds = 40 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1388394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388394 -200.61992 -200.61992 13.757994 11.437257 -43.95623 73.792954 -200.61992 0 1388400 -200.62048 -200.62048 -0.12373552 0.85303378 1.2691263 -2.4933666 -200.62048 0 1388500 -200.62079 -200.62079 -1.9228105 -6.4887216 -0.71930737 1.4395975 -200.62079 0 1388600 -200.6208 -200.6208 -0.15838895 -0.14606489 -0.23510925 -0.093992714 -200.6208 0 1388700 -200.6208 -200.6208 0.037717667 0.056073828 0.058838006 -0.0017588312 -200.6208 0 1388800 -200.6208 -200.6208 0.0015712928 0.0018419069 0.0062658131 -0.0033938416 -200.6208 0 1388900 -200.6208 -200.6208 5.0515816e-05 1.9462825e-05 0.00016234719 -3.0262568e-05 -200.6208 0 1389000 -200.6208 -200.6208 -3.0671679e-07 -2.6173971e-07 -2.0463956e-07 -4.5377112e-07 -200.6208 0 1389100 -200.6208 -200.6208 -1.43207e-08 -1.6729773e-08 -2.9220502e-09 -2.3310277e-08 -200.6208 0 1389110 -200.6208 -200.6208 -4.9201298e-09 -1.3975078e-08 -2.8853513e-09 2.1000396e-09 -200.6208 0 Loop time of 7.63579 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 = -200.619918352 -200.620801148 -200.620801148 Force two-norm initial, final = 0.355978 5.97908e-11 Force max component initial, final = 0.298813 5.6594e-11 Final line search alpha, max atom move = 1 5.6594e-11 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9675 | 6.9675 | 6.9675 | 0.0 | 91.25 Neigh | 0.19509 | 0.19509 | 0.19509 | 0.0 | 2.55 Comm | 0.14983 | 0.14983 | 0.14983 | 0.0 | 1.96 Output | 0.0004499 | 0.0004499 | 0.0004499 | 0.0 | 0.01 Modify | 0.0014193 | 0.0014193 | 0.0014193 | 0.0 | 0.02 Other | | 0.3215 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74874 ave 74874 max 74874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74874 Ave neighs/atom = 645.466 Neighbor list builds = 73 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 : 1389110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389110 -200.56445 -200.56445 18.519497 -6.5983046 -38.535726 100.69252 -200.56445 0 1389200 -200.56599 -200.56599 -1.7461003 -1.4957931 -1.2882961 -2.4542118 -200.56599 0 1389300 -200.56602 -200.56602 -0.014172482 -0.46942428 0.33673591 0.090170921 -200.56602 0 1389400 -200.56602 -200.56602 0.091063807 -0.15159936 0.36232604 0.062464743 -200.56602 0 1389500 -200.56602 -200.56602 0.002019604 0.01997599 -0.028722514 0.014805335 -200.56602 0 1389600 -200.56602 -200.56602 -0.0041940765 -0.012138323 -0.0094095942 0.008965688 -200.56602 0 1389700 -200.56602 -200.56602 2.8232856e-05 0.0018965152 -0.0010596363 -0.0007521804 -200.56602 0 1389800 -200.56602 -200.56602 0.00014005251 0.00018963954 0.00022011092 1.0407062e-05 -200.56602 0 1389900 -200.56602 -200.56602 2.2830673e-10 4.5094207e-09 -2.0061487e-09 -1.8183518e-09 -200.56602 0 1390000 -200.56602 -200.56602 -3.7223485e-09 -4.0077274e-09 -5.2352343e-09 -1.9240837e-09 -200.56602 0 1390100 -200.56602 -200.56602 -3.0609315e-09 -5.7203862e-09 -5.2581009e-10 -2.9365982e-09 -200.56602 0 1390200 -200.56602 -200.56602 2.4529545e-09 2.9965479e-09 2.216937e-09 2.1453787e-09 -200.56602 0 1390216 -200.56602 -200.56602 4.9235886e-10 1.3295234e-09 1.5425986e-09 -1.3950454e-09 -200.56602 0 Loop time of 11.7449 on 1 procs for 1106 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.564453474 -200.566018239 -200.566018239 Force two-norm initial, final = 0.444925 1.63765e-11 Force max component initial, final = 0.407787 6.24924e-12 Final line search alpha, max atom move = 1 6.24924e-12 Iterations, force evaluations = 1106 2212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.886 | 10.886 | 10.886 | 0.0 | 92.69 Neigh | 0.22981 | 0.22981 | 0.22981 | 0.0 | 1.96 Comm | 0.19324 | 0.19324 | 0.19324 | 0.0 | 1.65 Output | 0.0088606 | 0.0088606 | 0.0088606 | 0.0 | 0.08 Modify | 0.002254 | 0.002254 | 0.002254 | 0.0 | 0.02 Other | | 0.4243 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74862 ave 74862 max 74862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74862 Ave neighs/atom = 645.362 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 : 1390216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390216 -200.49812 -200.49812 22.311005 -23.120375 -32.620012 122.6734 -200.49812 0 1390300 -200.50031 -200.50031 -1.7530699 -5.9441568 -0.68642672 1.3713738 -200.50031 0 1390400 -200.50036 -200.50036 -0.017159995 0.0020551669 0.0081610737 -0.061696226 -200.50036 0 1390500 -200.50036 -200.50036 0.094800326 0.22875006 0.14037775 -0.08472684 -200.50036 0 1390600 -200.50036 -200.50036 -0.009037264 -0.025948571 0.021791534 -0.022954754 -200.50036 0 1390700 -200.50036 -200.50036 0.021487879 0.0048742815 0.038743618 0.020845737 -200.50036 0 1390800 -200.50036 -200.50036 -0.00026697706 -2.369402e-05 -0.00045153743 -0.00032569973 -200.50036 0 1390833 -200.50036 -200.50036 2.0431608e-05 -2.8286792e-05 -2.7783187e-05 0.0001173648 -200.50036 0 Loop time of 6.72257 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 = -200.498115147 -200.500356984 -200.500356984 Force two-norm initial, final = 0.531773 5.5151e-07 Force max component initial, final = 0.496887 4.75263e-07 Final line search alpha, max atom move = 1 4.75263e-07 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0767 | 6.0767 | 6.0767 | 0.0 | 90.39 Neigh | 0.31063 | 0.31063 | 0.31063 | 0.0 | 4.62 Comm | 0.11959 | 0.11959 | 0.11959 | 0.0 | 1.78 Output | 0.00034189 | 0.00034189 | 0.00034189 | 0.0 | 0.01 Modify | 0.0012913 | 0.0012913 | 0.0012913 | 0.0 | 0.02 Other | | 0.2141 | | | 3.18 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: 74854 ave 74854 max 74854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74854 Ave neighs/atom = 645.293 Neighbor list builds = 102 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 : 1390833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390833 -200.4249 -200.4249 24.879553 -36.91288 -26.812618 138.36416 -200.4249 0 1390900 -200.4274 -200.4274 2.6285434 2.408406 0.64051276 4.8367115 -200.4274 0 1391000 -200.42764 -200.42764 -1.8459705 -0.38945809 -1.4990532 -3.6494002 -200.42764 0 1391100 -200.42765 -200.42765 -0.50980062 -0.1782061 -0.58346638 -0.76772937 -200.42765 0 1391200 -200.42765 -200.42765 -0.60037652 0.3134808 -0.34304747 -1.7715629 -200.42765 0 1391300 -200.42765 -200.42765 -0.0020366397 0.29166592 -0.18348513 -0.1142907 -200.42765 0 1391400 -200.42765 -200.42765 -0.0018381497 -5.5582308e-05 -0.0048222724 -0.00063659447 -200.42765 0 1391500 -200.42765 -200.42765 -0.0001467397 -7.5483155e-05 -0.00015903104 -0.00020570491 -200.42765 0 1391600 -200.42765 -200.42765 -2.5419199e-05 -2.4122249e-05 -2.4470342e-05 -2.7665007e-05 -200.42765 0 1391700 -200.42765 -200.42765 -9.2605823e-09 1.7798303e-08 -1.0073309e-07 5.5153035e-08 -200.42765 0 1391800 -200.42765 -200.42765 -5.6864288e-09 -2.349594e-08 7.4992036e-09 -1.0625503e-09 -200.42765 0 1391811 -200.42765 -200.42765 -1.1735848e-09 -1.6763617e-09 -1.6227116e-09 -2.2168122e-10 -200.42765 0 Loop time of 10.6433 on 1 procs for 978 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.424900348 -200.427652211 -200.427652211 Force two-norm initial, final = 0.600362 1.58272e-11 Force max component initial, final = 0.560556 6.79462e-12 Final line search alpha, max atom move = 1 6.79462e-12 Iterations, force evaluations = 978 1955 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5652 | 9.5652 | 9.5652 | 0.0 | 89.87 Neigh | 0.47552 | 0.47552 | 0.47552 | 0.0 | 4.47 Comm | 0.19673 | 0.19673 | 0.19673 | 0.0 | 1.85 Output | 0.0087595 | 0.0087595 | 0.0087595 | 0.0 | 0.08 Modify | 0.0019479 | 0.0019479 | 0.0019479 | 0.0 | 0.02 Other | | 0.3951 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74878 ave 74878 max 74878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74878 Ave neighs/atom = 645.5 Neighbor list builds = 155 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 : 1391811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391811 -200.34891 -200.34891 26.494026 -46.460603 -21.246323 147.189 -200.34891 0 1391900 -200.35186 -200.35186 -1.6413014 -3.0579396 -3.384659 1.5186945 -200.35186 0 1392000 -200.35189 -200.35189 -0.46312176 0.22231924 -1.0314564 -0.58022813 -200.35189 0 1392100 -200.35189 -200.35189 0.50852008 1.0853566 0.073632209 0.36657142 -200.35189 0 1392200 -200.3519 -200.3519 0.0086924888 0.035606974 0.020363309 -0.029892816 -200.3519 0 1392300 -200.35191 -200.35191 0.040236937 0.0090221867 0.0091816258 0.102507 -200.35191 0 1392400 -200.35191 -200.35191 -0.0010092945 -0.0027129347 -0.002749095 0.0024341463 -200.35191 0 1392500 -200.35191 -200.35191 -0.0007226414 -0.00045514106 -0.0010524671 -0.00066031608 -200.35191 0 1392600 -200.35191 -200.35191 -1.6297846e-07 -1.7372133e-07 -1.4676937e-07 -1.6844468e-07 -200.35191 0 1392700 -200.35191 -200.35191 -5.1123822e-09 -7.2370107e-09 -4.6609968e-09 -3.4391391e-09 -200.35191 0 1392794 -200.35191 -200.35191 7.2620646e-10 2.4517343e-10 1.0855722e-10 1.8248887e-09 -200.35191 0 Loop time of 10.7013 on 1 procs for 983 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.348912425 -200.351905115 -200.351905115 Force two-norm initial, final = 0.641781 7.94866e-12 Force max component initial, final = 0.596448 7.39303e-12 Final line search alpha, max atom move = 1 7.39303e-12 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6326 | 9.6326 | 9.6326 | 0.0 | 90.01 Neigh | 0.46355 | 0.46355 | 0.46355 | 0.0 | 4.33 Comm | 0.17124 | 0.17124 | 0.17124 | 0.0 | 1.60 Output | 0.00052071 | 0.00052071 | 0.00052071 | 0.0 | 0.00 Modify | 0.0020747 | 0.0020747 | 0.0020747 | 0.0 | 0.02 Other | | 0.4313 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74862 ave 74862 max 74862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74862 Ave neighs/atom = 645.362 Neighbor list builds = 142 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1392794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392794 -200.27388 -200.27388 26.61675 -51.934748 -16.641223 148.42622 -200.27388 0 1392800 -200.27581 -200.27581 1.7259168 -0.65000495 0.6702008 5.1575546 -200.27581 0 1392900 -200.2768 -200.2768 -0.074219716 0.49295506 -1.1003649 0.38475071 -200.2768 0 1393000 -200.27683 -200.27683 0.20595308 0.10671075 0.0781553 0.43299319 -200.27683 0 1393100 -200.27683 -200.27683 0.1128498 0.36366323 -0.76079114 0.7356773 -200.27683 0 1393200 -200.27683 -200.27683 -0.059205559 -0.0479568 -0.11115307 -0.018506805 -200.27683 0 1393300 -200.27683 -200.27683 -0.055007044 -0.03535216 -0.043836598 -0.085832375 -200.27683 0 1393400 -200.27683 -200.27683 0.0047421987 0.0012931794 0.014189352 -0.0012559357 -200.27683 0 1393500 -200.27683 -200.27683 0.00033964132 0.00041008789 0.00029730309 0.00031153297 -200.27683 0 1393517 -200.27683 -200.27683 -2.9095347e-05 1.3330928e-05 -7.4892679e-05 -2.5724291e-05 -200.27683 0 Loop time of 7.80689 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 = -200.273883639 -200.276828765 -200.276828765 Force two-norm initial, final = 0.651142 1.20707e-06 Force max component initial, final = 0.601616 3.03632e-07 Final line search alpha, max atom move = 1 3.03632e-07 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.05 | 7.05 | 7.05 | 0.0 | 90.30 Neigh | 0.29111 | 0.29111 | 0.29111 | 0.0 | 3.73 Comm | 0.14658 | 0.14658 | 0.14658 | 0.0 | 1.88 Output | 0.00049686 | 0.00049686 | 0.00049686 | 0.0 | 0.01 Modify | 0.0014837 | 0.0014837 | 0.0014837 | 0.0 | 0.02 Other | | 0.3172 | | | 4.06 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: 74946 ave 74946 max 74946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74946 Ave neighs/atom = 646.086 Neighbor list builds = 97 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 : 1393517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393517 -200.29263 -200.29263 -5.4462959 0.86964874 13.333392 -30.541929 -200.29263 0 1393600 -200.29275 -200.29275 -0.55255709 -1.1181182 -1.7505946 1.2110415 -200.29275 0 1393700 -200.29275 -200.29275 0.11362442 -0.023456665 -0.31110916 0.67543909 -200.29275 0 1393800 -200.29275 -200.29275 -0.14685849 -0.13808343 -0.47101791 0.16852586 -200.29275 0 1393900 -200.29275 -200.29275 -0.056058203 -0.082242837 0.0067262849 -0.092658058 -200.29275 0 1394000 -200.29275 -200.29275 -0.034999556 -0.034324279 -0.032022747 -0.038651642 -200.29275 0 1394100 -200.29275 -200.29275 -0.00013235556 8.7990149e-05 -0.00051187166 2.6814836e-05 -200.29275 0 1394104 -200.29275 -200.29275 -0.00023674449 0.000102232 -0.00039920887 -0.00041325659 -200.29275 0 Loop time of 6.40293 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 = -200.292625608 -200.292754517 -200.292754517 Force two-norm initial, final = 0.137169 4.9029e-06 Force max component initial, final = 0.123829 1.67558e-06 Final line search alpha, max atom move = 1 1.67558e-06 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7675 | 5.7675 | 5.7675 | 0.0 | 90.08 Neigh | 0.30636 | 0.30636 | 0.30636 | 0.0 | 4.78 Comm | 0.090166 | 0.090166 | 0.090166 | 0.0 | 1.41 Output | 0.00033188 | 0.00033188 | 0.00033188 | 0.0 | 0.01 Modify | 0.0011864 | 0.0011864 | 0.0011864 | 0.0 | 0.02 Other | | 0.2374 | | | 3.71 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: 74938 ave 74938 max 74938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74938 Ave neighs/atom = 646.017 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 : 1394104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394104 -200.22053 -200.22053 24.721859 -54.0492 -10.551226 138.766 -200.22053 0 1394200 -200.22304 -200.22304 0.49560973 1.3630123 1.4890964 -1.3652794 -200.22304 0 1394300 -200.22306 -200.22306 -0.72284441 -0.79884565 -0.90965826 -0.46002931 -200.22306 0 1394400 -200.22306 -200.22306 0.80728131 0.72424546 0.92205424 0.77554424 -200.22306 0 1394500 -200.22307 -200.22307 0.011512572 0.020866373 -0.013002106 0.026673448 -200.22307 0 1394600 -200.22307 -200.22307 0.0146679 0.03665813 -0.00091174333 0.0082573119 -200.22307 0 1394700 -200.22307 -200.22307 -0.00077352946 4.4892871e-05 0.0042461382 -0.0066116195 -200.22307 0 1394800 -200.22307 -200.22307 -0.00073381757 0.0012367371 -0.0025796483 -0.00085854154 -200.22307 0 1394896 -200.22307 -200.22307 -0.00078106591 -0.00075442638 -0.00053790961 -0.0010508617 -200.22307 0 Loop time of 8.56609 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 = -200.220534081 -200.223066671 -200.223066671 Force two-norm initial, final = 0.614599 6.39794e-06 Force max component initial, final = 0.562579 4.25948e-06 Final line search alpha, max atom move = 1 4.25948e-06 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7978 | 7.7978 | 7.7978 | 0.0 | 91.03 Neigh | 0.25684 | 0.25684 | 0.25684 | 0.0 | 3.00 Comm | 0.15375 | 0.15375 | 0.15375 | 0.0 | 1.79 Output | 0.00039124 | 0.00039124 | 0.00039124 | 0.0 | 0.00 Modify | 0.0016723 | 0.0016723 | 0.0016723 | 0.0 | 0.02 Other | | 0.3557 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74842 ave 74842 max 74842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74842 Ave neighs/atom = 645.19 Neighbor list builds = 105 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 : 1394896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394896 -200.15732 -200.15732 22.51874 -52.685775 -7.7029758 127.94497 -200.15732 0 1394900 -200.15861 -200.15861 17.184051 81.634568 -40.776497 10.694082 -200.15861 0 1395000 -200.1594 -200.1594 0.24266205 -0.052117013 0.89929326 -0.1191901 -200.1594 0 1395100 -200.15942 -200.15942 -0.015519391 -0.042164048 -0.052216512 0.047822386 -200.15942 0 1395200 -200.15942 -200.15942 -0.04498177 -0.061996683 -0.04575388 -0.027194746 -200.15942 0 1395300 -200.15943 -200.15943 0.05883951 -0.078573314 0.0033623475 0.2517295 -200.15943 0 1395400 -200.15943 -200.15943 0.020524195 0.024887108 0.0047899548 0.031895522 -200.15943 0 1395500 -200.15943 -200.15943 -0.018337641 -0.023212278 -0.04521119 0.013410546 -200.15943 0 1395600 -200.15943 -200.15943 0.005343466 -0.0095341395 0.013978509 0.011586029 -200.15943 0 1395700 -200.15943 -200.15943 0.0014625008 0.0082615909 0.00042671109 -0.0043007996 -200.15943 0 1395800 -200.15943 -200.15943 -0.0011131721 0.0098673528 -0.0091322638 -0.0040746052 -200.15943 0 1395829 -200.15943 -200.15943 0.00076951659 0.0023452985 -0.0011905527 0.0011538039 -200.15943 0 Loop time of 9.98847 on 1 procs for 933 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.157316046 -200.159425064 -200.159425064 Force two-norm initial, final = 0.570395 1.16959e-05 Force max component initial, final = 0.518841 9.51522e-06 Final line search alpha, max atom move = 1 9.51522e-06 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1628 | 9.1628 | 9.1628 | 0.0 | 91.73 Neigh | 0.25864 | 0.25864 | 0.25864 | 0.0 | 2.59 Comm | 0.19738 | 0.19738 | 0.19738 | 0.0 | 1.98 Output | 0.00057149 | 0.00057149 | 0.00057149 | 0.0 | 0.01 Modify | 0.010053 | 0.010053 | 0.010053 | 0.0 | 0.10 Other | | 0.359 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74798 ave 74798 max 74798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74798 Ave neighs/atom = 644.81 Neighbor list builds = 98 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1395829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395829 -200.10231 -200.10231 19.821643 -47.704723 -5.3142042 112.48386 -200.10231 0 1395900 -200.10385 -200.10385 -1.0142508 -0.093695136 0.014606593 -2.9636637 -200.10385 0 1396000 -200.1039 -200.1039 -1.1700925 -2.0331628 -0.28840774 -1.1887068 -200.1039 0 1396100 -200.10391 -200.10391 -0.081898772 -1.0793645 -0.15316096 0.98682911 -200.10391 0 1396200 -200.10392 -200.10392 0.026793758 0.05895351 0.03391372 -0.012485955 -200.10392 0 1396300 -200.10392 -200.10392 -0.0082356638 -0.026396645 -0.053500858 0.055190512 -200.10392 0 1396400 -200.10392 -200.10392 0.0030934508 0.026449869 0.12518544 -0.14235496 -200.10392 0 1396500 -200.10392 -200.10392 0.0057057341 0.0051142525 0.0082925397 0.0037104101 -200.10392 0 1396600 -200.10392 -200.10392 0.0026530798 0.0086700774 -0.0062447298 0.0055338918 -200.10392 0 1396671 -200.10392 -200.10392 0.0008351458 0.0071473469 -0.0078408816 0.0031989721 -200.10392 0 Loop time of 9.10444 on 1 procs for 842 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.102313938 -200.103916231 -200.103916231 Force two-norm initial, final = 0.503318 4.90034e-05 Force max component initial, final = 0.45625 3.18083e-05 Final line search alpha, max atom move = 1 3.18083e-05 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1879 | 8.1879 | 8.1879 | 0.0 | 89.93 Neigh | 0.32143 | 0.32143 | 0.32143 | 0.0 | 3.53 Comm | 0.16895 | 0.16895 | 0.16895 | 0.0 | 1.86 Output | 0.0004952 | 0.0004952 | 0.0004952 | 0.0 | 0.01 Modify | 0.0098627 | 0.0098627 | 0.0098627 | 0.0 | 0.11 Other | | 0.4158 | | | 4.57 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: 74734 ave 74734 max 74734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74734 Ave neighs/atom = 644.259 Neighbor list builds = 110 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1396671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396671 -200.057 -200.057 16.38234 -40.338503 -3.6418019 93.127324 -200.057 0 1396700 -200.05799 -200.05799 -0.26680736 1.4647175 1.1639485 -3.4290881 -200.05799 0 1396800 -200.05809 -200.05809 -0.18394122 -0.99300127 0.44383114 -0.0026535181 -200.05809 0 1396900 -200.05809 -200.05809 -0.0086321554 0.23369653 -0.51509753 0.25550454 -200.05809 0 1397000 -200.05809 -200.05809 0.064111919 0.14387968 0.011393616 0.037062462 -200.05809 0 1397100 -200.05809 -200.05809 0.0094544086 -0.14580212 0.078473889 0.095691459 -200.05809 0 1397200 -200.05809 -200.05809 0.054949281 0.066212302 0.011957418 0.086678123 -200.05809 0 1397300 -200.05809 -200.05809 0.014363583 0.025412107 -0.0015368748 0.019215518 -200.05809 0 1397400 -200.05809 -200.05809 -2.275264e-06 -4.5856458e-05 -1.890782e-05 5.7938486e-05 -200.05809 0 1397500 -200.05809 -200.05809 0.00045237747 0.0008883762 0.001780354 -0.0013115977 -200.05809 0 1397600 -200.05809 -200.05809 -3.4138988e-05 0.00011410006 3.0613078e-05 -0.0002471301 -200.05809 0 1397700 -200.05809 -200.05809 -0.00011026762 -3.4780401e-05 -0.00010213951 -0.00019388294 -200.05809 0 1397789 -200.05809 -200.05809 1.0330713e-08 6.216987e-07 -5.8422201e-07 -6.4845481e-09 -200.05809 0 Loop time of 11.7194 on 1 procs for 1118 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.057002623 -200.058091846 -200.058091846 Force two-norm initial, final = 0.417955 6.77411e-09 Force max component initial, final = 0.377818 2.52313e-09 Final line search alpha, max atom move = 0.5 1.26156e-09 Iterations, force evaluations = 1118 2236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.961 | 10.961 | 10.961 | 0.0 | 93.53 Neigh | 0.14833 | 0.14833 | 0.14833 | 0.0 | 1.27 Comm | 0.18186 | 0.18186 | 0.18186 | 0.0 | 1.55 Output | 0.00064802 | 0.00064802 | 0.00064802 | 0.0 | 0.01 Modify | 0.0022824 | 0.0022824 | 0.0022824 | 0.0 | 0.02 Other | | 0.4254 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74734 ave 74734 max 74734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74734 Ave neighs/atom = 644.259 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1397789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397789 -200.02243 -200.02243 12.516337 -31.435882 -2.3871991 71.372092 -200.02243 0 1397800 -200.02293 -200.02293 -0.13361943 -1.8711599 -0.72086095 2.1911625 -200.02293 0 1397900 -200.02306 -200.02306 0.50402259 0.36997012 0.070484534 1.0716131 -200.02306 0 1398000 -200.02307 -200.02307 0.26719856 0.10466168 0.014119376 0.68281461 -200.02307 0 1398100 -200.02307 -200.02307 0.23476839 0.11231987 0.072498297 0.51948702 -200.02307 0 1398200 -200.02307 -200.02307 0.13124193 -0.019544551 -0.019962213 0.43323257 -200.02307 0 1398300 -200.02307 -200.02307 0.007998513 -0.087137504 0.065748976 0.045384066 -200.02307 0 1398400 -200.02307 -200.02307 -0.034565672 -0.086324144 -0.01038375 -0.0069891215 -200.02307 0 1398500 -200.02307 -200.02307 0.044337805 0.051273177 0.017729546 0.064010693 -200.02307 0 1398600 -200.02307 -200.02307 0.0050461824 0.005157362 -0.00067052872 0.010651714 -200.02307 0 1398700 -200.02307 -200.02307 -0.0036567764 -0.0026180983 -0.0031425748 -0.0052096561 -200.02307 0 1398800 -200.02307 -200.02307 0.0015376262 0.0015307281 0.0010965974 0.0019855531 -200.02307 0 1398851 -200.02307 -200.02307 1.1204954e-06 2.3794607e-05 -1.7419958e-05 -3.0131629e-06 -200.02307 0 Loop time of 11.1964 on 1 procs for 1062 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.022431138 -200.023068524 -200.023068524 Force two-norm initial, final = 0.321118 1.45814e-06 Force max component initial, final = 0.28961 2.94682e-07 Final line search alpha, max atom move = 0.5 1.47341e-07 Iterations, force evaluations = 1062 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.438 | 10.438 | 10.438 | 0.0 | 93.23 Neigh | 0.15175 | 0.15175 | 0.15175 | 0.0 | 1.36 Comm | 0.15252 | 0.15252 | 0.15252 | 0.0 | 1.36 Output | 0.00062704 | 0.00062704 | 0.00062704 | 0.0 | 0.01 Modify | 0.010338 | 0.010338 | 0.010338 | 0.0 | 0.09 Other | | 0.4432 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74698 ave 74698 max 74698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74698 Ave neighs/atom = 643.948 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 : 1398851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398851 -199.99932 -199.99932 8.1859479 -21.546994 -1.4679795 47.572817 -199.99932 0 1398900 -199.99959 -199.99959 0.26881298 0.23667306 0.34229663 0.22746925 -199.99959 0 1399000 -199.99961 -199.99961 -0.092064468 -0.096116447 -0.36384717 0.18377022 -199.99961 0 1399100 -199.99961 -199.99961 -0.09909833 -0.045191368 -0.14373246 -0.10837116 -199.99961 0 1399200 -199.99961 -199.99961 -0.022213918 0.0078215991 -0.061750097 -0.012713255 -199.99961 0 1399300 -199.99961 -199.99961 -0.013549203 -0.0025125595 0.0087901498 -0.046925199 -199.99961 0 1399400 -199.99961 -199.99961 0.018771609 0.018805365 0.023668687 0.013840776 -199.99961 0 1399500 -199.99961 -199.99961 0.015876819 0.0090771471 0.0065683481 0.03198496 -199.99961 0 1399600 -199.99961 -199.99961 0.00028576519 0.0012140046 0.00051499932 -0.00087170836 -199.99961 0 1399700 -199.99961 -199.99961 -0.00036662246 0.00090434321 8.0914518e-05 -0.0020851251 -199.99961 0 1399800 -199.99961 -199.99961 -0.0014476296 -0.0019577252 -0.00029389259 -0.0020912709 -199.99961 0 1399900 -199.99961 -199.99961 -0.00012306087 -6.6212072e-05 0.0001110833 -0.00041405384 -199.99961 0 1399908 -199.99961 -199.99961 1.1724234e-06 -1.1975774e-06 1.0300259e-05 -5.5854117e-06 -199.99961 0 Loop time of 11.1314 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -199.999320717 -199.999608371 -199.999608371 Force two-norm initial, final = 0.215059 2.64807e-06 Force max component initial, final = 0.193064 6.89646e-07 Final line search alpha, max atom move = 0.5 3.44823e-07 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.337 | 10.337 | 10.337 | 0.0 | 92.86 Neigh | 0.20857 | 0.20857 | 0.20857 | 0.0 | 1.87 Comm | 0.15127 | 0.15127 | 0.15127 | 0.0 | 1.36 Output | 0.00063372 | 0.00063372 | 0.00063372 | 0.0 | 0.01 Modify | 0.0021722 | 0.0021722 | 0.0021722 | 0.0 | 0.02 Other | | 0.4321 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74686 ave 74686 max 74686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74686 Ave neighs/atom = 643.845 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 : 1399908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399908 -199.98811 -199.98811 3.8410872 -10.60808 -0.59480929 22.726151 -199.98811 0 1400000 -199.98818 -199.98818 -0.19281672 -0.78118006 -0.73977434 0.94250423 -199.98818 0 1400100 -199.98818 -199.98818 0.019178592 -0.032208998 0.24300474 -0.15325997 -199.98818 0 1400200 -199.98818 -199.98818 -0.010596082 -0.062803693 0.0082569535 0.022758493 -199.98818 0 1400300 -199.98818 -199.98818 -0.0058601844 0.068973356 -0.025208968 -0.061344941 -199.98818 0 1400400 -199.98818 -199.98818 -0.034453368 -0.10975799 0.019137782 -0.012739899 -199.98818 0 1400500 -199.98818 -199.98818 0.031005848 0.010369842 0.044187584 0.038460119 -199.98818 0 1400600 -199.98818 -199.98818 -0.028937367 -0.0254016 -0.041174883 -0.02023562 -199.98818 0 1400700 -199.98818 -199.98818 0.019081133 0.00017985313 0.034839816 0.02222373 -199.98818 0 1400800 -199.98818 -199.98818 0.018753428 0.0096472055 0.019005538 0.02760754 -199.98818 0 1400900 -199.98818 -199.98818 0.0070884973 0.011148837 0.0093903041 0.00072635053 -199.98818 0 1401000 -199.98818 -199.98818 -0.015269799 -0.017852817 -0.023599822 -0.0043567571 -199.98818 0 1401100 -199.98818 -199.98818 0.00016664514 -0.002211928 0.00012095626 0.0025909072 -199.98818 0 1401200 -199.98818 -199.98818 -0.00083514634 -0.0066151406 -0.0029360926 0.0070457942 -199.98818 0 1401300 -199.98818 -199.98818 -0.00050806861 -0.00088543835 -0.00022466253 -0.00041410495 -199.98818 0 1401332 -199.98818 -199.98818 5.5359098e-06 5.5042931e-06 -9.8262188e-07 1.2086058e-05 -199.98818 0 Loop time of 14.8421 on 1 procs for 1424 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -199.988109949 -199.988182115 -199.988182115 Force two-norm initial, final = 0.103402 8.98706e-07 Force max component initial, final = 0.0922377 2.1551e-07 Final line search alpha, max atom move = 0.5 1.07755e-07 Iterations, force evaluations = 1424 2848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.92 | 13.92 | 13.92 | 0.0 | 93.79 Neigh | 0.047255 | 0.047255 | 0.047255 | 0.0 | 0.32 Comm | 0.23379 | 0.23379 | 0.23379 | 0.0 | 1.58 Output | 0.00084949 | 0.00084949 | 0.00084949 | 0.0 | 0.01 Modify | 0.011075 | 0.011075 | 0.011075 | 0.0 | 0.07 Other | | 0.629 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9378 ave 9378 max 9378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74658 ave 74658 max 74658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74658 Ave neighs/atom = 643.603 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 : 1401332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401332 -199.98899 -199.98899 -0.31022728 0.67296026 0.1208809 -1.724523 -199.98899 0 1401400 -199.989 -199.989 -0.030843131 -0.24056238 0.10687599 0.041156995 -199.989 0 1401500 -199.989 -199.989 0.076177271 0.16359038 -0.050932455 0.11587388 -199.989 0 1401600 -199.989 -199.989 -0.046266933 -0.0042298211 0.19045621 -0.32502719 -199.989 0 1401700 -199.989 -199.989 0.01443447 -0.080399965 0.045472385 0.078230992 -199.989 0 1401800 -199.989 -199.989 -0.023477782 -0.022866791 0.01664409 -0.064210645 -199.989 0 1401900 -199.989 -199.989 -0.015299088 -0.0080617581 -0.00051590002 -0.037319606 -199.989 0 1402000 -199.989 -199.989 0.0027326982 0.012287136 0.00491171 -0.0090007513 -199.989 0 1402100 -199.989 -199.989 0.0028058942 -0.010343286 0.014894594 0.0038663745 -199.989 0 1402200 -199.989 -199.989 -0.00045731134 -0.00084336595 -0.0012519696 0.00072340148 -199.989 0 1402300 -199.989 -199.989 0.00011977538 0.00026436408 -3.2584606e-05 0.00012754667 -199.989 0 1402400 -199.989 -199.989 -6.6052304e-06 -1.1168504e-05 2.9681124e-07 -8.9439983e-06 -199.989 0 1402500 -199.989 -199.989 2.7379405e-07 -1.2455741e-06 5.6685641e-06 -3.6016079e-06 -199.989 0 1402600 -199.989 -199.989 -4.4368175e-07 -9.6010528e-07 -1.5931182e-07 -2.1162814e-07 -199.989 0 1402700 -199.989 -199.989 2.4609842e-07 2.7912285e-07 -2.7444232e-07 7.3361475e-07 -199.989 0 1402800 -199.989 -199.989 2.068864e-08 2.2978498e-08 2.4347746e-08 1.4739676e-08 -199.989 0 1402801 -199.989 -199.989 -2.7108039e-08 -6.3130583e-08 -5.5480456e-08 3.7286923e-08 -199.989 0 Loop time of 15.2855 on 1 procs for 1469 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -199.988994781 -199.989001127 -199.989001127 Force two-norm initial, final = 0.0092269 4.19799e-10 Force max component initial, final = 0.00699951 2.56233e-10 Final line search alpha, max atom move = 1 2.56233e-10 Iterations, force evaluations = 1469 2937 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.385 | 14.385 | 14.385 | 0.0 | 94.11 Neigh | 0.011585 | 0.011585 | 0.011585 | 0.0 | 0.08 Comm | 0.22847 | 0.22847 | 0.22847 | 0.0 | 1.49 Output | 0.00090289 | 0.00090289 | 0.00090289 | 0.0 | 0.01 Modify | 0.019233 | 0.019233 | 0.019233 | 0.0 | 0.13 Other | | 0.6408 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74626 ave 74626 max 74626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74626 Ave neighs/atom = 643.328 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 : 1402801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402801 -200.00196 -200.00196 -4.6252081 11.684593 0.5305798 -26.090797 -200.00196 0 1402900 -200.00206 -200.00206 0.053113142 -0.34030402 0.21904151 0.28060193 -200.00206 0 1403000 -200.00206 -200.00206 -0.061552922 -0.033017051 -0.11800775 -0.033633963 -200.00206 0 1403100 -200.00206 -200.00206 0.13873885 0.11109745 0.078521355 0.22659775 -200.00206 0 1403200 -200.00206 -200.00206 0.026237555 0.025936194 0.0025327796 0.050243691 -200.00206 0 1403300 -200.00206 -200.00206 0.033097001 0.046742752 0.039230077 0.013318174 -200.00206 0 1403400 -200.00206 -200.00206 0.0038772098 -0.0063764723 -0.010601435 0.028609536 -200.00206 0 1403500 -200.00206 -200.00206 -0.00036207392 0.0028330764 0.0027622676 -0.0066815658 -200.00206 0 1403569 -200.00206 -200.00206 -0.0032210466 -0.0050962504 -0.0039331841 -0.00063370533 -200.00206 0 Loop time of 8.0451 on 1 procs for 768 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.001964974 -200.002057288 -200.002057288 Force two-norm initial, final = 0.117787 2.79327e-05 Force max component initial, final = 0.105897 2.06825e-05 Final line search alpha, max atom move = 1 2.06825e-05 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4682 | 7.4682 | 7.4682 | 0.0 | 92.83 Neigh | 0.079424 | 0.079424 | 0.079424 | 0.0 | 0.99 Comm | 0.1417 | 0.1417 | 0.1417 | 0.0 | 1.76 Output | 0.00044942 | 0.00044942 | 0.00044942 | 0.0 | 0.01 Modify | 0.001606 | 0.001606 | 0.001606 | 0.0 | 0.02 Other | | 0.3537 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74630 ave 74630 max 74630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74630 Ave neighs/atom = 643.362 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 : 1403569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403569 -200.02678 -200.02678 -8.7017368 22.28015 1.5607516 -49.946112 -200.02678 0 1403600 -200.02705 -200.02705 -0.71162051 2.1503192 -1.2405374 -3.0446433 -200.02705 0 1403700 -200.02709 -200.02709 -0.037603402 0.039347029 0.046212463 -0.1983697 -200.02709 0 1403800 -200.0271 -200.0271 -0.028324541 0.029346935 -0.1166653 0.0023447401 -200.0271 0 1403900 -200.0271 -200.0271 0.0014325962 -0.030320185 -0.10810182 0.14271979 -200.0271 0 1404000 -200.0271 -200.0271 -0.039171267 -0.052152199 -0.02217937 -0.043182233 -200.0271 0 1404100 -200.0271 -200.0271 0.030715452 0.056800682 0.028778366 0.0065673063 -200.0271 0 1404200 -200.0271 -200.0271 -0.016877245 -0.028424706 -0.052787814 0.030580784 -200.0271 0 1404300 -200.0271 -200.0271 -0.0083812975 -0.010506563 0.0046628184 -0.019300148 -200.0271 0 1404327 -200.0271 -200.0271 -0.0019293003 -0.0067779591 -0.0045259624 0.0055160206 -200.0271 0 Loop time of 8.24755 on 1 procs for 758 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.026779129 -200.027100569 -200.027100569 Force two-norm initial, final = 0.22519 4.66319e-05 Force max component initial, final = 0.202712 2.75038e-05 Final line search alpha, max atom move = 1 2.75038e-05 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3842 | 7.3842 | 7.3842 | 0.0 | 89.53 Neigh | 0.3761 | 0.3761 | 0.3761 | 0.0 | 4.56 Comm | 0.1436 | 0.1436 | 0.1436 | 0.0 | 1.74 Output | 0.0086517 | 0.0086517 | 0.0086517 | 0.0 | 0.10 Modify | 0.0015631 | 0.0015631 | 0.0015631 | 0.0 | 0.02 Other | | 0.3335 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74662 ave 74662 max 74662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74662 Ave neighs/atom = 643.638 Neighbor list builds = 118 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1404327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404327 -200.06296 -200.06296 -12.711085 31.483175 2.4615917 -72.078021 -200.06296 0 1404400 -200.06359 -200.06359 -0.16789202 0.47197212 0.95422278 -1.929871 -200.06359 0 1404500 -200.06363 -200.06363 0.28544797 -0.99888015 2.0571354 -0.20191136 -200.06363 0 1404600 -200.06364 -200.06364 -0.41497774 -0.80132285 -0.56168479 0.11807443 -200.06364 0 1404700 -200.06364 -200.06364 -0.42641406 -0.020154063 -0.86408699 -0.39500112 -200.06364 0 1404800 -200.06364 -200.06364 0.050169267 0.0098474562 0.00076083851 0.13989951 -200.06364 0 1404900 -200.06364 -200.06364 -0.010130668 0.0081335419 0.06656577 -0.10509132 -200.06364 0 1405000 -200.06364 -200.06364 0.013087358 0.0041378322 0.012714892 0.022409351 -200.06364 0 1405100 -200.06364 -200.06364 -0.0063299642 -0.011706203 -0.0096492869 0.0023655977 -200.06364 0 1405200 -200.06364 -200.06364 0.011529751 0.005998075 0.010318586 0.018272593 -200.06364 0 1405300 -200.06364 -200.06364 0.0017851798 0.0043679944 0.01085006 -0.0098625154 -200.06364 0 1405400 -200.06364 -200.06364 0.001195569 0.00071442991 0.00095558588 0.0019166911 -200.06364 0 1405500 -200.06364 -200.06364 2.0046312e-06 2.9344925e-06 2.6164314e-06 4.6296965e-07 -200.06364 0 1405600 -200.06364 -200.06364 -3.3885496e-09 -2.0467542e-09 -3.8825277e-09 -4.2363668e-09 -200.06364 0 1405700 -200.06364 -200.06364 -3.7036403e-09 1.163325e-09 -1.7534448e-08 5.2602018e-09 -200.06364 0 1405705 -200.06364 -200.06364 -1.9211608e-09 8.3424267e-09 -9.6409274e-09 -4.4649817e-09 -200.06364 0 Loop time of 14.7367 on 1 procs for 1378 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.062961482 -200.063636789 -200.063636789 Force two-norm initial, final = 0.323869 5.52257e-11 Force max component initial, final = 0.292507 3.91215e-11 Final line search alpha, max atom move = 1 3.91215e-11 Iterations, force evaluations = 1378 2756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.541 | 13.541 | 13.541 | 0.0 | 91.89 Neigh | 0.36914 | 0.36914 | 0.36914 | 0.0 | 2.50 Comm | 0.24252 | 0.24252 | 0.24252 | 0.0 | 1.65 Output | 0.00080204 | 0.00080204 | 0.00080204 | 0.0 | 0.01 Modify | 0.0027816 | 0.0027816 | 0.0027816 | 0.0 | 0.02 Other | | 0.5802 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74686 ave 74686 max 74686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74686 Ave neighs/atom = 643.845 Neighbor list builds = 128 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1405705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405705 -200.10974 -200.10974 -15.975854 39.817162 3.9464746 -91.6912 -200.10974 0 1405800 -200.11083 -200.11083 -2.2313827 -3.3163052 -1.5227869 -1.855056 -200.11083 0 1405900 -200.11085 -200.11085 0.62364881 -0.071035631 0.027755173 1.9142269 -200.11085 0 1406000 -200.11086 -200.11086 0.25262666 0.42024889 0.22520317 0.11242791 -200.11086 0 1406100 -200.11086 -200.11086 -0.0046586732 -0.012731582 0.015910725 -0.017155163 -200.11086 0 1406200 -200.11086 -200.11086 0.014043657 0.010855191 0.025029114 0.0062466641 -200.11086 0 1406300 -200.11086 -200.11086 0.010800752 0.031904794 0.021696231 -0.021198769 -200.11086 0 1406400 -200.11086 -200.11086 0.019203005 0.011475409 0.020478095 0.025655512 -200.11086 0 1406500 -200.11086 -200.11086 0.0030639193 0.0016251728 0.0047969647 0.0027696204 -200.11086 0 1406600 -200.11086 -200.11086 0.00078810293 0.0007452274 0.0010034724 0.00061560901 -200.11086 0 1406700 -200.11086 -200.11086 1.3698984e-05 2.723789e-05 9.9315174e-06 3.9275457e-06 -200.11086 0 1406762 -200.11086 -200.11086 7.7680064e-10 -1.9733235e-09 1.1140473e-08 -6.836748e-09 -200.11086 0 Loop time of 11.7398 on 1 procs for 1057 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.109740878 -200.110857266 -200.110857266 Force two-norm initial, final = 0.411759 1.52762e-08 Force max component initial, final = 0.37205 3.3845e-09 Final line search alpha, max atom move = 0.5 1.69225e-09 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.445 | 10.445 | 10.445 | 0.0 | 88.97 Neigh | 0.66012 | 0.66012 | 0.66012 | 0.0 | 5.62 Comm | 0.20594 | 0.20594 | 0.20594 | 0.0 | 1.75 Output | 0.00061512 | 0.00061512 | 0.00061512 | 0.0 | 0.01 Modify | 0.0021462 | 0.0021462 | 0.0021462 | 0.0 | 0.02 Other | | 0.4263 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74762 ave 74762 max 74762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74762 Ave neighs/atom = 644.5 Neighbor list builds = 228 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1406762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406762 -200.16598 -200.16598 -19.178917 46.001318 5.5351922 -109.07326 -200.16598 0 1406800 -200.16746 -200.16746 9.0219171 -3.3098075 20.496869 9.8786892 -200.16746 0 1406900 -200.16758 -200.16758 0.21854878 -0.023480103 0.83224335 -0.15311691 -200.16758 0 1407000 -200.16759 -200.16759 -0.23114334 0.13019209 -0.4662137 -0.3574084 -200.16759 0 1407100 -200.16759 -200.16759 0.045015769 0.095379291 0.002093271 0.037574744 -200.16759 0 1407200 -200.16759 -200.16759 -0.011308731 -0.024315138 -0.031166276 0.021555221 -200.16759 0 1407300 -200.16759 -200.16759 -0.059207603 -0.045654551 -0.035680043 -0.096288213 -200.16759 0 1407400 -200.16759 -200.16759 0.018967827 0.016668278 0.016304052 0.023931151 -200.16759 0 1407500 -200.16759 -200.16759 -0.0013513836 -0.0023320334 -0.00145213 -0.00026998747 -200.16759 0 1407600 -200.16759 -200.16759 -0.0041004566 -0.0057806935 -0.0028162546 -0.0037044217 -200.16759 0 1407700 -200.16759 -200.16759 4.3694698e-05 3.6630548e-05 1.7479525e-05 7.6974021e-05 -200.16759 0 1407800 -200.16759 -200.16759 -3.4251163e-05 -0.00010910505 -4.2856448e-05 4.920801e-05 -200.16759 0 1407867 -200.16759 -200.16759 -1.8724099e-06 -7.2849741e-06 -2.4180438e-06 4.0857883e-06 -200.16759 0 Loop time of 11.7168 on 1 procs for 1105 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.165979854 -200.167586074 -200.167586074 Force two-norm initial, final = 0.48775 3.75942e-08 Force max component initial, final = 0.442499 2.95416e-08 Final line search alpha, max atom move = 1 2.95416e-08 Iterations, force evaluations = 1105 2209 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.9 | 10.9 | 10.9 | 0.0 | 93.03 Neigh | 0.20935 | 0.20935 | 0.20935 | 0.0 | 1.79 Comm | 0.17453 | 0.17453 | 0.17453 | 0.0 | 1.49 Output | 0.00068426 | 0.00068426 | 0.00068426 | 0.0 | 0.01 Modify | 0.0022812 | 0.0022812 | 0.0022812 | 0.0 | 0.02 Other | | 0.4304 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74818 ave 74818 max 74818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74818 Ave neighs/atom = 644.983 Neighbor list builds = 74 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1407867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407867 -200.23011 -200.23011 -21.378772 50.142794 7.999138 -122.27825 -200.23011 0 1407900 -200.23203 -200.23203 -0.32700022 -3.0587889 4.3550478 -2.2772595 -200.23203 0 1408000 -200.23218 -200.23218 0.31814112 0.41619011 -0.052688648 0.59092189 -200.23218 0 1408100 -200.23219 -200.23219 0.050534052 0.039945533 0.08608913 0.025567495 -200.23219 0 1408200 -200.23219 -200.23219 0.17048115 0.23012773 -0.092388718 0.37370444 -200.23219 0 1408300 -200.23219 -200.23219 0.10191842 0.15661135 0.019833032 0.12931089 -200.23219 0 1408400 -200.23219 -200.23219 0.0028188834 0.00086502367 0.0016034003 0.0059882262 -200.23219 0 1408500 -200.23219 -200.23219 0.0026034322 0.0018927169 0.004177915 0.0017396648 -200.23219 0 1408600 -200.23219 -200.23219 -1.8467574e-05 -1.7611213e-05 -1.9019284e-05 -1.8772224e-05 -200.23219 0 1408700 -200.23219 -200.23219 -7.3931358e-05 -7.0927418e-05 -6.6854675e-05 -8.4011981e-05 -200.23219 0 1408800 -200.23219 -200.23219 -7.6497476e-06 -1.4720668e-05 -1.4517437e-05 6.2888625e-06 -200.23219 0 1408900 -200.23219 -200.23219 5.7342687e-06 -2.2272224e-06 -2.7738737e-06 2.2203902e-05 -200.23219 0 1409000 -200.23219 -200.23219 1.1486669e-06 1.7740161e-06 2.0688132e-06 -3.9682857e-07 -200.23219 0 1409100 -200.23219 -200.23219 7.8056809e-08 1.8926023e-07 1.0524389e-07 -6.0333695e-08 -200.23219 0 1409200 -200.23219 -200.23219 3.1684658e-08 -1.0174648e-07 4.005971e-07 -2.0379664e-07 -200.23219 0 1409300 -200.23219 -200.23219 -1.0462965e-09 -4.476155e-09 4.8452348e-09 -3.5079694e-09 -200.23219 0 1409388 -200.23219 -200.23219 -1.323495e-08 -3.6386178e-09 -2.3862639e-08 -1.2203595e-08 -200.23219 0 Loop time of 16.0331 on 1 procs for 1521 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.230114539 -200.232188646 -200.232188646 Force two-norm initial, final = 0.545 1.13289e-10 Force max component initial, final = 0.495963 9.67713e-11 Final line search alpha, max atom move = 1 9.67713e-11 Iterations, force evaluations = 1521 3040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.934 | 14.934 | 14.934 | 0.0 | 93.15 Neigh | 0.22467 | 0.22467 | 0.22467 | 0.0 | 1.40 Comm | 0.25897 | 0.25897 | 0.25897 | 0.0 | 1.62 Output | 0.00088429 | 0.00088429 | 0.00088429 | 0.0 | 0.01 Modify | 0.0030591 | 0.0030591 | 0.0030591 | 0.0 | 0.02 Other | | 0.6112 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74894 ave 74894 max 74894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74894 Ave neighs/atom = 645.638 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 : 1409388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409388 -200.30006 -200.30006 -23.359375 50.889045 10.54447 -131.51164 -200.30006 0 1409400 -200.30199 -200.30199 -4.801811 -10.699588 -4.634524 0.928679 -200.30199 0 1409500 -200.30247 -200.30247 0.55017344 -0.11045093 -1.0026362 2.7636075 -200.30247 0 1409600 -200.3025 -200.3025 -1.1415428 -0.93728756 -0.21855291 -2.2687879 -200.3025 0 1409700 -200.3025 -200.3025 -0.85382573 -0.44940169 -0.86036335 -1.2517121 -200.3025 0 1409800 -200.30251 -200.30251 -0.10654824 -0.30758125 -0.073366306 0.061302832 -200.30251 0 1409900 -200.30251 -200.30251 -0.28982255 -0.12532111 -0.4014099 -0.34273664 -200.30251 0 1410000 -200.30251 -200.30251 0.038551074 0.087795164 -0.060992777 0.088850833 -200.30251 0 1410100 -200.30251 -200.30251 0.10748684 0.038469567 0.044013471 0.23997748 -200.30251 0 1410200 -200.30251 -200.30251 0.024050077 0.028295897 0.02859667 0.015257663 -200.30251 0 1410300 -200.30251 -200.30251 -0.0041701426 -0.0051616269 -0.0018878751 -0.0054609259 -200.30251 0 Loop time of 10.3872 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 = -200.300056328 -200.30251251 -200.30251251 Force two-norm initial, final = 0.58214 3.26836e-05 Force max component initial, final = 0.533287 2.2149e-05 Final line search alpha, max atom move = 1 2.2149e-05 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0111 | 9.0111 | 9.0111 | 0.0 | 86.75 Neigh | 0.82217 | 0.82217 | 0.82217 | 0.0 | 7.92 Comm | 0.18912 | 0.18912 | 0.18912 | 0.0 | 1.82 Output | 0.00051308 | 0.00051308 | 0.00051308 | 0.0 | 0.00 Modify | 0.010058 | 0.010058 | 0.010058 | 0.0 | 0.10 Other | | 0.3542 | | | 3.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74954 ave 74954 max 74954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74954 Ave neighs/atom = 646.155 Neighbor list builds = 279 Dangerous builds = 190 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1410300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410300 -200.37313 -200.37313 -24.092711 48.612762 13.895388 -134.78628 -200.37313 0 1410400 -200.37577 -200.37577 -2.4706886 -3.2842079 -0.76479196 -3.3630661 -200.37577 0 1410500 -200.37579 -200.37579 0.28967113 0.38427441 -0.1513131 0.63605207 -200.37579 0 1410600 -200.37579 -200.37579 -0.020094053 -0.27644546 0.16529262 0.050870679 -200.37579 0 1410700 -200.37579 -200.37579 0.17578916 0.099126434 0.13939595 0.28884509 -200.37579 0 1410800 -200.37579 -200.37579 0.0040060174 0.0068323773 0.0018240969 0.0033615778 -200.37579 0 1410900 -200.37579 -200.37579 0.00029014173 0.0013897453 0.00024279148 -0.00076211156 -200.37579 0 1411000 -200.37579 -200.37579 -1.490999e-05 0.00016612895 -7.4085167e-05 -0.00013677375 -200.37579 0 1411100 -200.37579 -200.37579 1.7725701e-06 3.0844184e-06 5.5082696e-07 1.6824649e-06 -200.37579 0 1411200 -200.37579 -200.37579 1.0324955e-07 1.8548868e-07 -5.1821699e-08 1.7608166e-07 -200.37579 0 1411300 -200.37579 -200.37579 6.992556e-09 2.3239964e-08 -2.7757301e-09 5.1343394e-10 -200.37579 0 1411371 -200.37579 -200.37579 1.4030547e-09 3.0071526e-09 -3.4378478e-10 1.5457962e-09 -200.37579 0 Loop time of 11.4768 on 1 procs for 1071 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.373127668 -200.375792203 -200.375792203 Force two-norm initial, final = 0.592795 1.388e-11 Force max component initial, final = 0.546426 1.21845e-11 Final line search alpha, max atom move = 1 1.21845e-11 Iterations, force evaluations = 1071 2141 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.5 | 10.5 | 10.5 | 0.0 | 91.49 Neigh | 0.29372 | 0.29372 | 0.29372 | 0.0 | 2.56 Comm | 0.23105 | 0.23105 | 0.23105 | 0.0 | 2.01 Output | 0.00058746 | 0.00058746 | 0.00058746 | 0.0 | 0.01 Modify | 0.0022116 | 0.0022116 | 0.0022116 | 0.0 | 0.02 Other | | 0.4489 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9353 ave 9353 max 9353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74830 ave 74830 max 74830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74830 Ave neighs/atom = 645.086 Neighbor list builds = 96 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 : 1411371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411371 -200.44604 -200.44604 -23.777773 42.667571 18.023043 -132.02393 -200.44604 0 1411400 -200.4483 -200.4483 -1.5836839 -3.5588802 5.3762211 -6.5683926 -200.4483 0 1411500 -200.44866 -200.44866 -0.99343036 -4.8953439 1.4457642 0.46928862 -200.44866 0 1411600 -200.44867 -200.44867 -0.25367504 -0.31107286 -0.046557101 -0.40339515 -200.44867 0 1411700 -200.44867 -200.44867 0.033550762 -0.054357361 0.082309277 0.072700371 -200.44867 0 1411800 -200.44867 -200.44867 0.033282001 -0.12602652 0.12817736 0.097695167 -200.44867 0 1411900 -200.44867 -200.44867 -0.019606196 -0.010407756 -0.040105894 -0.0083049375 -200.44867 0 1412000 -200.44867 -200.44867 -0.0046626293 -0.0042671418 -0.0039637904 -0.0057569558 -200.44867 0 1412100 -200.44867 -200.44867 0.0026711096 0.0027619754 0.0028582761 0.0023930772 -200.44867 0 1412200 -200.44867 -200.44867 -1.4577321e-06 -1.6966463e-06 -1.4727746e-06 -1.2037753e-06 -200.44867 0 1412300 -200.44867 -200.44867 8.9006214e-09 6.0876348e-09 5.4696188e-09 1.5144611e-08 -200.44867 0 1412400 -200.44867 -200.44867 -1.7503077e-09 -2.7116771e-10 2.1010204e-09 -7.0807759e-09 -200.44867 0 1412500 -200.44867 -200.44867 -1.5563136e-09 1.4737826e-09 -2.8890081e-09 -3.2537154e-09 -200.44867 0 1412600 -200.44867 -200.44867 -2.3989386e-11 -9.9018085e-11 3.6167447e-11 -9.1175192e-12 -200.44867 0 1412664 -200.44867 -200.44867 1.2634324e-10 5.40575e-10 6.649532e-11 -2.2804061e-10 -200.44867 0 Loop time of 13.809 on 1 procs for 1293 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.446035542 -200.44866911 -200.44866911 Force two-norm initial, final = 0.576325 2.47602e-12 Force max component initial, final = 0.53509 2.18982e-12 Final line search alpha, max atom move = 1 2.18982e-12 Iterations, force evaluations = 1293 2585 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.709 | 12.709 | 12.709 | 0.0 | 92.03 Neigh | 0.29581 | 0.29581 | 0.29581 | 0.0 | 2.14 Comm | 0.29495 | 0.29495 | 0.29495 | 0.0 | 2.14 Output | 0.00081587 | 0.00081587 | 0.00081587 | 0.0 | 0.01 Modify | 0.0026381 | 0.0026381 | 0.0026381 | 0.0 | 0.02 Other | | 0.5062 | | | 3.67 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: 74838 ave 74838 max 74838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74838 Ave neighs/atom = 645.155 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 : 1412664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412664 -200.51498 -200.51498 -22.37265 33.113301 22.961642 -123.19289 -200.51498 0 1412700 -200.51698 -200.51698 1.1642496 -7.1151171 3.0151804 7.5926855 -200.51698 0 1412800 -200.5173 -200.5173 -0.88524492 -2.2986913 -0.52650599 0.16946251 -200.5173 0 1412900 -200.51731 -200.51731 -0.11825569 -1.1794711 -0.25105272 1.0757567 -200.51731 0 1413000 -200.51732 -200.51732 0.05273447 -0.88943311 0.25155659 0.79607992 -200.51732 0 1413100 -200.51732 -200.51732 0.0038624593 0.12612645 -0.085277216 -0.029261855 -200.51732 0 1413200 -200.51732 -200.51732 0.020159902 0.049378895 0.00808926 0.0030115519 -200.51732 0 1413300 -200.51732 -200.51732 0.0089047568 0.020436172 -0.0064073312 0.012685429 -200.51732 0 1413400 -200.51732 -200.51732 -0.00023726458 0.0016211582 -0.0027810552 0.00044810319 -200.51732 0 1413500 -200.51732 -200.51732 -1.8852458e-05 -2.1379569e-05 -2.1573501e-05 -1.3604304e-05 -200.51732 0 1413600 -200.51732 -200.51732 -1.4181349e-08 -1.6378676e-08 -1.2852696e-08 -1.3312675e-08 -200.51732 0 1413700 -200.51732 -200.51732 -3.7256131e-09 -6.49809e-09 8.1724628e-10 -5.4959957e-09 -200.51732 0 1413800 -200.51732 -200.51732 -1.54165e-10 -2.0209095e-09 -7.3082959e-10 2.2892441e-09 -200.51732 0 1413815 -200.51732 -200.51732 -3.7790067e-10 -3.5803615e-10 -2.0178044e-10 -5.7388542e-10 -200.51732 0 Loop time of 12.3763 on 1 procs for 1151 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.514975105 -200.517323084 -200.517323084 Force two-norm initial, final = 0.534017 3.65432e-12 Force max component initial, final = 0.499176 2.32597e-12 Final line search alpha, max atom move = 1 2.32597e-12 Iterations, force evaluations = 1151 2302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.296 | 11.296 | 11.296 | 0.0 | 91.27 Neigh | 0.36887 | 0.36887 | 0.36887 | 0.0 | 2.98 Comm | 0.209 | 0.209 | 0.209 | 0.0 | 1.69 Output | 0.00073624 | 0.00073624 | 0.00073624 | 0.0 | 0.01 Modify | 0.0023336 | 0.0023336 | 0.0023336 | 0.0 | 0.02 Other | | 0.4998 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74894 ave 74894 max 74894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74894 Ave neighs/atom = 645.638 Neighbor list builds = 118 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1413815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413815 -200.57592 -200.57592 -19.445558 20.013251 28.409765 -106.75969 -200.57592 0 1413900 -200.57771 -200.57771 6.0231164 6.1594202 7.314207 4.5957222 -200.57771 0 1414000 -200.57774 -200.57774 -0.23894586 -0.47068521 -0.07503019 -0.17112217 -200.57774 0 1414100 -200.57774 -200.57774 0.30051301 0.66156055 0.17190831 0.068070173 -200.57774 0 1414200 -200.57774 -200.57774 -0.051347652 -0.076925731 -0.03990768 -0.037209546 -200.57774 0 1414300 -200.57774 -200.57774 -0.012419006 -0.01059115 -0.010887238 -0.015778631 -200.57774 0 1414400 -200.57774 -200.57774 -0.0012830366 -0.0011971853 -0.0050606356 0.002408711 -200.57774 0 1414500 -200.57774 -200.57774 7.0507808e-05 5.5572721e-05 0.0001478465 8.1042079e-06 -200.57774 0 1414600 -200.57774 -200.57774 -9.4296345e-07 -6.0180247e-07 -1.4190979e-06 -8.0799001e-07 -200.57774 0 1414700 -200.57774 -200.57774 1.9089914e-10 -2.1812227e-10 3.6578022e-10 4.2503948e-10 -200.57774 0 1414742 -200.57774 -200.57774 -9.7942383e-11 -1.004432e-10 -7.3417785e-11 -1.1996616e-10 -200.57774 0 Loop time of 9.91521 on 1 procs for 927 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.575919887 -200.577744094 -200.577744094 Force two-norm initial, final = 0.462697 1.05814e-12 Force max component initial, final = 0.432492 4.86109e-13 Final line search alpha, max atom move = 1 4.86109e-13 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0791 | 9.0791 | 9.0791 | 0.0 | 91.57 Neigh | 0.21669 | 0.21669 | 0.21669 | 0.0 | 2.19 Comm | 0.14889 | 0.14889 | 0.14889 | 0.0 | 1.50 Output | 0.0005219 | 0.0005219 | 0.0005219 | 0.0 | 0.01 Modify | 0.0019159 | 0.0019159 | 0.0019159 | 0.0 | 0.02 Other | | 0.468 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74894 ave 74894 max 74894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74894 Ave neighs/atom = 645.638 Neighbor list builds = 78 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 : 1414742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414742 -200.62506 -200.62506 -15.481737 4.2378863 34.31478 -84.997879 -200.62506 0 1414800 -200.6261 -200.6261 5.7685481 6.4201399 4.8852388 6.0002655 -200.6261 0 1414900 -200.62622 -200.62622 -1.7893421 -2.3851153 -5.4201788 2.4372679 -200.62622 0 1415000 -200.62625 -200.62625 -0.24935925 0.1717799 -0.23376274 -0.68609491 -200.62625 0 1415100 -200.62625 -200.62625 -0.047274724 -0.025927527 -0.061128034 -0.054768612 -200.62625 0 1415200 -200.62625 -200.62625 -0.00052481773 -0.046589613 -0.015969912 0.060985072 -200.62625 0 1415300 -200.62625 -200.62625 -0.064978114 -0.084588112 -0.076675758 -0.033670473 -200.62625 0 1415400 -200.62625 -200.62625 -0.0080798996 -0.011622875 -0.043690028 0.031073204 -200.62625 0 1415500 -200.62625 -200.62625 0.033649578 0.023015532 0.036075048 0.041858155 -200.62625 0 1415600 -200.62625 -200.62625 0.00026271905 0.0005844641 0.0010523037 -0.00084861062 -200.62625 0 1415626 -200.62625 -200.62625 0.00019388392 0.0012021352 -0.0016215197 0.0010010363 -200.62625 0 Loop time of 9.99305 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 = -200.625064546 -200.626253818 -200.626253818 Force two-norm initial, final = 0.377896 9.38193e-06 Force max component initial, final = 0.344269 6.56574e-06 Final line search alpha, max atom move = 1 6.56574e-06 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6663 | 8.6663 | 8.6663 | 0.0 | 86.72 Neigh | 0.75527 | 0.75527 | 0.75527 | 0.0 | 7.56 Comm | 0.16587 | 0.16587 | 0.16587 | 0.0 | 1.66 Output | 0.00051999 | 0.00051999 | 0.00051999 | 0.0 | 0.01 Modify | 0.0018234 | 0.0018234 | 0.0018234 | 0.0 | 0.02 Other | | 0.4033 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74894 ave 74894 max 74894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74894 Ave neighs/atom = 645.638 Neighbor list builds = 246 Dangerous builds = 187 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1415626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415626 -200.65951 -200.65951 -10.723311 -12.918847 39.560574 -58.811658 -200.65951 0 1415700 -200.66009 -200.66009 0.71245123 0.67634713 -0.27106181 1.7320684 -200.66009 0 1415800 -200.66011 -200.66011 0.15281842 0.013368858 0.40176917 0.043317222 -200.66011 0 1415900 -200.66011 -200.66011 -0.1669434 -0.24487027 -0.039717734 -0.21624219 -200.66011 0 1416000 -200.66011 -200.66011 -0.011594209 0.03464747 -0.021101916 -0.048328181 -200.66011 0 1416100 -200.66011 -200.66011 -0.00010351878 8.9781605e-05 0.00019058694 -0.00059092489 -200.66011 0 1416200 -200.66011 -200.66011 -0.0016486752 -0.0020406001 -0.0013847806 -0.0015206449 -200.66011 0 1416300 -200.66011 -200.66011 -0.00030555058 -0.0006632298 5.3385884e-05 -0.00030680782 -200.66011 0 1416340 -200.66011 -200.66011 4.7850942e-08 -6.7243761e-07 -6.3591876e-07 1.4519092e-06 -200.66011 0 Loop time of 7.68739 on 1 procs for 714 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 = -200.659510075 -200.660106804 -200.660106804 Force two-norm initial, final = 0.295694 6.55485e-08 Force max component initial, final = 0.238172 1.32231e-08 Final line search alpha, max atom move = 1 1.32231e-08 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0533 | 7.0533 | 7.0533 | 0.0 | 91.75 Neigh | 0.20982 | 0.20982 | 0.20982 | 0.0 | 2.73 Comm | 0.12556 | 0.12556 | 0.12556 | 0.0 | 1.63 Output | 0.00040627 | 0.00040627 | 0.00040627 | 0.0 | 0.01 Modify | 0.0014815 | 0.0014815 | 0.0014815 | 0.0 | 0.02 Other | | 0.2968 | | | 3.86 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: 74926 ave 74926 max 74926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74926 Ave neighs/atom = 645.914 Neighbor list builds = 74 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1416340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416340 -200.67784 -200.67784 -5.841794 -30.409196 43.880235 -30.99642 -200.67784 0 1416400 -200.67804 -200.67804 0.12070132 -0.2946674 1.8273747 -1.1706033 -200.67804 0 1416500 -200.67805 -200.67805 -0.040730553 -0.041216298 -0.056437283 -0.024538079 -200.67805 0 1416600 -200.67805 -200.67805 -0.072183559 -0.14356424 0.10824076 -0.1812272 -200.67805 0 1416700 -200.67805 -200.67805 -0.0079640047 -0.070291205 -0.052227286 0.098626477 -200.67805 0 1416800 -200.67805 -200.67805 -0.0020588047 -0.0028944058 -0.00054377909 -0.0027382292 -200.67805 0 1416900 -200.67805 -200.67805 -6.7859497e-05 -0.00017578903 -0.00029433997 0.00026655051 -200.67805 0 1417000 -200.67805 -200.67805 -2.572996e-08 6.2931859e-08 1.1208647e-07 -2.5220821e-07 -200.67805 0 1417100 -200.67805 -200.67805 -3.9648931e-09 -8.4224594e-12 -1.4952153e-08 3.0658962e-09 -200.67805 0 1417200 -200.67805 -200.67805 -6.2763467e-09 -1.1532539e-08 -1.0248597e-07 9.5189467e-08 -200.67805 0 1417233 -200.67805 -200.67805 4.8620048e-11 -1.2918605e-09 -8.5837169e-10 2.2960924e-09 -200.67805 0 Loop time of 9.40512 on 1 procs for 893 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.677844456 -200.678047442 -200.678047442 Force two-norm initial, final = 0.251328 1.37027e-11 Force max component initial, final = 0.177686 9.29838e-12 Final line search alpha, max atom move = 1 9.29838e-12 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7292 | 8.7292 | 8.7292 | 0.0 | 92.81 Neigh | 0.11488 | 0.11488 | 0.11488 | 0.0 | 1.22 Comm | 0.16316 | 0.16316 | 0.16316 | 0.0 | 1.73 Output | 0.00057626 | 0.00057626 | 0.00057626 | 0.0 | 0.01 Modify | 0.0018046 | 0.0018046 | 0.0018046 | 0.0 | 0.02 Other | | 0.3954 | | | 4.20 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: 74918 ave 74918 max 74918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74918 Ave neighs/atom = 645.845 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 : 1417233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417233 -200.68051 -200.68051 -0.77173049 -45.094346 46.803454 -4.0243001 -200.68051 0 1417300 -200.68057 -200.68057 -0.32824384 -0.72235523 -0.29454855 0.032172245 -200.68057 0 1417400 -200.68057 -200.68057 -0.22923533 -0.31083243 -0.17075958 -0.20611399 -200.68057 0 1417500 -200.68057 -200.68057 -0.094707798 -0.054085374 -0.075848726 -0.15418929 -200.68057 0 1417600 -200.68057 -200.68057 0.041939424 0.051731213 0.03281311 0.041273949 -200.68057 0 1417700 -200.68057 -200.68057 -0.064406609 -0.074979212 -0.035745301 -0.082495315 -200.68057 0 1417800 -200.68057 -200.68057 0.020770358 0.017291015 -0.009060399 0.054080458 -200.68057 0 1417900 -200.68057 -200.68057 -0.0022135652 -0.0036736391 -0.0050694389 0.0021023823 -200.68057 0 1418000 -200.68057 -200.68057 0.00023196036 0.00055790672 0.00026082741 -0.00012285305 -200.68057 0 1418100 -200.68057 -200.68057 0.00054076769 0.00061613007 0.00063766502 0.00036850799 -200.68057 0 1418200 -200.68057 -200.68057 0.00047203453 0.0007218884 -0.00036195538 0.0010561706 -200.68057 0 1418300 -200.68057 -200.68057 4.3965192e-05 4.1092319e-05 2.1227009e-05 6.9576248e-05 -200.68057 0 1418400 -200.68057 -200.68057 -2.4768108e-06 -1.2213405e-06 -1.3098302e-06 -4.8992616e-06 -200.68057 0 1418500 -200.68057 -200.68057 3.7802513e-08 -4.6437382e-07 -1.9519945e-07 7.7298081e-07 -200.68057 0 1418600 -200.68057 -200.68057 1.6828739e-08 2.0422803e-08 2.3835938e-08 6.2274754e-09 -200.68057 0 1418700 -200.68057 -200.68057 6.5168671e-10 1.2998507e-11 2.0372302e-09 -9.5168624e-11 -200.68057 0 1418717 -200.68057 -200.68057 -9.3759115e-10 -4.2246314e-10 -3.690091e-10 -2.0213012e-09 -200.68057 0 Loop time of 15.5434 on 1 procs for 1484 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.680507644 -200.680572441 -200.680572441 Force two-norm initial, final = 0.263756 8.6419e-12 Force max component initial, final = 0.189514 8.1846e-12 Final line search alpha, max atom move = 1 8.1846e-12 Iterations, force evaluations = 1484 2967 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.623 | 14.623 | 14.623 | 0.0 | 94.08 Neigh | 0.051291 | 0.051291 | 0.051291 | 0.0 | 0.33 Comm | 0.23185 | 0.23185 | 0.23185 | 0.0 | 1.49 Output | 0.00088501 | 0.00088501 | 0.00088501 | 0.0 | 0.01 Modify | 0.011265 | 0.011265 | 0.011265 | 0.0 | 0.07 Other | | 0.6255 | | | 4.02 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: 74818 ave 74818 max 74818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74818 Ave neighs/atom = 644.983 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 : 1418717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418717 -200.66966 -200.66966 3.5861151 -57.126296 48.072743 19.811899 -200.66966 0 1418800 -200.66979 -200.66979 0.70482985 0.43712032 0.87843773 0.7989315 -200.66979 0 1418900 -200.6698 -200.6698 0.26487193 0.012345359 0.66227559 0.11999483 -200.6698 0 1419000 -200.6698 -200.6698 0.075879523 -0.046357819 0.030671968 0.24332442 -200.6698 0 1419100 -200.6698 -200.6698 -0.023930782 0.02663191 -0.030405968 -0.068018288 -200.6698 0 1419200 -200.6698 -200.6698 -0.008974019 -0.015941049 -0.0091990463 -0.0017819621 -200.6698 0 1419300 -200.6698 -200.6698 4.5442287e-05 0.001593585 0.00042161287 -0.001878871 -200.6698 0 1419400 -200.6698 -200.6698 0.00036546631 0.00052646779 -0.0018986323 0.0024685635 -200.6698 0 1419428 -200.6698 -200.6698 -3.113728e-07 -4.5145658e-05 4.0320946e-05 3.8905931e-06 -200.6698 0 Loop time of 7.46678 on 1 procs for 711 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.669657036 -200.669796308 -200.669796308 Force two-norm initial, final = 0.313214 1.52262e-06 Force max component initial, final = 0.231311 3.44021e-07 Final line search alpha, max atom move = 0.5 1.72011e-07 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9431 | 6.9431 | 6.9431 | 0.0 | 92.99 Neigh | 0.083161 | 0.083161 | 0.083161 | 0.0 | 1.11 Comm | 0.10231 | 0.10231 | 0.10231 | 0.0 | 1.37 Output | 0.00042248 | 0.00042248 | 0.00042248 | 0.0 | 0.01 Modify | 0.0014262 | 0.0014262 | 0.0014262 | 0.0 | 0.02 Other | | 0.3363 | | | 4.50 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: 74798 ave 74798 max 74798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74798 Ave neighs/atom = 644.81 Neighbor list builds = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1419428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419428 -200.64867 -200.64867 6.7759664 -64.074927 47.263751 37.139075 -200.64867 0 1419500 -200.64897 -200.64897 -0.7998224 -0.10121928 -1.729116 -0.56913196 -200.64897 0 1419600 -200.64898 -200.64898 0.013078532 0.14912065 0.060503766 -0.17038882 -200.64898 0 1419700 -200.64898 -200.64898 0.13158987 0.27021463 0.075453749 0.049101216 -200.64898 0 1419800 -200.64898 -200.64898 -0.030519371 -0.031512593 -0.044859149 -0.015186372 -200.64898 0 1419900 -200.64898 -200.64898 0.001117807 0.00795408 -8.9475399e-05 -0.0045111836 -200.64898 0 1420000 -200.64898 -200.64898 -0.019055383 -0.0079222159 -0.014805421 -0.034438511 -200.64898 0 1420100 -200.64898 -200.64898 0.0096123982 0.011422146 0.0039738541 0.013441195 -200.64898 0 1420176 -200.64898 -200.64898 -1.3837046e-05 0.00014383437 -0.00038954254 0.00020419703 -200.64898 0 Loop time of 7.97334 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 = -200.648672427 -200.64897841 -200.64897841 Force two-norm initial, final = 0.35706 4.5113e-06 Force max component initial, final = 0.259455 1.57696e-06 Final line search alpha, max atom move = 1 1.57696e-06 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3812 | 7.3812 | 7.3812 | 0.0 | 92.57 Neigh | 0.13416 | 0.13416 | 0.13416 | 0.0 | 1.68 Comm | 0.11742 | 0.11742 | 0.11742 | 0.0 | 1.47 Output | 0.00040579 | 0.00040579 | 0.00040579 | 0.0 | 0.01 Modify | 0.0014951 | 0.0014951 | 0.0014951 | 0.0 | 0.02 Other | | 0.3386 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74590 ave 74590 max 74590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74590 Ave neighs/atom = 643.017 Neighbor list builds = 48 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 : 1420176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420176 -200.62146 -200.62146 9.06313 -66.098497 44.234796 49.053091 -200.62146 0 1420200 -200.62187 -200.62187 1.7870983 1.8272718 1.596692 1.9373309 -200.62187 0 1420300 -200.6219 -200.6219 -0.40947708 -0.38830932 1.1734544 -2.0135763 -200.6219 0 1420400 -200.62191 -200.62191 -0.84417773 -1.2305385 -0.41498532 -0.88700939 -200.62191 0 1420500 -200.62191 -200.62191 0.37654672 0.57713079 0.17156379 0.38094557 -200.62191 0 1420600 -200.62192 -200.62192 -0.10189878 -0.096872544 -0.15247551 -0.056348278 -200.62192 0 1420700 -200.62192 -200.62192 -0.057817531 -0.074392132 -0.048572759 -0.050487703 -200.62192 0 1420800 -200.62192 -200.62192 -0.042656123 -0.033967005 -0.049050659 -0.044950704 -200.62192 0 1420900 -200.62192 -200.62192 0.00036601113 -0.0013990969 0.0019785711 0.00051855922 -200.62192 0 1421000 -200.62192 -200.62192 2.1883548e-05 5.3657811e-05 3.8201258e-05 -2.6208424e-05 -200.62192 0 1421100 -200.62192 -200.62192 1.4592744e-08 1.4664907e-08 1.4474909e-08 1.4638415e-08 -200.62192 0 1421181 -200.62192 -200.62192 -3.3834566e-10 -2.537989e-09 -1.4025343e-09 2.9254863e-09 -200.62192 0 Loop time of 10.8128 on 1 procs for 1005 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.621463713 -200.621915781 -200.621915781 Force two-norm initial, final = 0.380459 1.72317e-11 Force max component initial, final = 0.267663 1.18453e-11 Final line search alpha, max atom move = 1 1.18453e-11 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.861 | 9.861 | 9.861 | 0.0 | 91.20 Neigh | 0.34946 | 0.34946 | 0.34946 | 0.0 | 3.23 Comm | 0.19305 | 0.19305 | 0.19305 | 0.0 | 1.79 Output | 0.00059795 | 0.00059795 | 0.00059795 | 0.0 | 0.01 Modify | 0.0020392 | 0.0020392 | 0.0020392 | 0.0 | 0.02 Other | | 0.4066 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74406 ave 74406 max 74406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74406 Ave neighs/atom = 641.431 Neighbor list builds = 106 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 : 1421181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421181 -200.59186 -200.59186 9.8428208 -63.841907 39.871042 53.499328 -200.59186 0 1421200 -200.59229 -200.59229 -3.8431505 -11.709844 7.9628225 -7.7824296 -200.59229 0 1421300 -200.59237 -200.59237 -1.522752 -0.17090633 -3.4124189 -0.98493078 -200.59237 0 1421400 -200.59237 -200.59237 0.15511847 0.25054644 -0.076880157 0.29168912 -200.59237 0 1421500 -200.59237 -200.59237 0.065061169 0.30993073 -0.052220136 -0.06252709 -200.59237 0 1421600 -200.59237 -200.59237 0.11267894 0.24836663 0.08025325 0.0094169512 -200.59237 0 1421700 -200.59237 -200.59237 -0.036539892 -0.052875433 -0.033902239 -0.022842004 -200.59237 0 1421800 -200.59237 -200.59237 -0.00072897398 -0.0034540356 -0.0013295332 0.0025966469 -200.59237 0 1421900 -200.59237 -200.59237 0.00014500064 0.00042028515 -0.00073292056 0.00074763734 -200.59237 0 1421971 -200.59237 -200.59237 0.00042883424 0.00044125029 0.0013236169 -0.00047836444 -200.59237 0 Loop time of 8.44664 on 1 procs for 790 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.591861871 -200.592370389 -200.592370389 Force two-norm initial, final = 0.376451 6.86866e-06 Force max component initial, final = 0.258546 5.35946e-06 Final line search alpha, max atom move = 1 5.35946e-06 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7381 | 7.7381 | 7.7381 | 0.0 | 91.61 Neigh | 0.16836 | 0.16836 | 0.16836 | 0.0 | 1.99 Comm | 0.1247 | 0.1247 | 0.1247 | 0.0 | 1.48 Output | 0.00046253 | 0.00046253 | 0.00046253 | 0.0 | 0.01 Modify | 0.0016034 | 0.0016034 | 0.0016034 | 0.0 | 0.02 Other | | 0.4135 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74126 ave 74126 max 74126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74126 Ave neighs/atom = 639.017 Neighbor list builds = 66 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 : 1421971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421971 -200.56328 -200.56328 9.6069808 -56.893093 33.835885 51.87815 -200.56328 0 1422000 -200.5637 -200.5637 14.641126 15.635371 12.894051 15.393955 -200.5637 0 1422100 -200.56374 -200.56374 0.44311936 0.16708976 1.3077284 -0.14546011 -200.56374 0 1422200 -200.56374 -200.56374 0.1663825 -0.10746559 0.16804944 0.43856366 -200.56374 0 1422300 -200.56374 -200.56374 0.028108296 0.28654104 0.40164138 -0.60385754 -200.56374 0 1422400 -200.56375 -200.56375 0.039602696 0.05174555 -0.11974192 0.18680446 -200.56375 0 1422500 -200.56375 -200.56375 -0.0067495983 -0.014180519 -0.0051290847 -0.00093919126 -200.56375 0 1422600 -200.56375 -200.56375 -0.0034063179 0.0063625027 -0.0023900453 -0.014191411 -200.56375 0 1422648 -200.56375 -200.56375 0.0037539555 0.0049221402 0.0073443143 -0.001004588 -200.56375 0 Loop time of 7.30152 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 = -200.563281949 -200.563745314 -200.563745314 Force two-norm initial, final = 0.343162 4.45501e-05 Force max component initial, final = 0.230422 2.97413e-05 Final line search alpha, max atom move = 1 2.97413e-05 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6389 | 6.6389 | 6.6389 | 0.0 | 90.93 Neigh | 0.2443 | 0.2443 | 0.2443 | 0.0 | 3.35 Comm | 0.13022 | 0.13022 | 0.13022 | 0.0 | 1.78 Output | 0.00039864 | 0.00039864 | 0.00039864 | 0.0 | 0.01 Modify | 0.0013628 | 0.0013628 | 0.0013628 | 0.0 | 0.02 Other | | 0.2863 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74142 ave 74142 max 74142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74142 Ave neighs/atom = 639.155 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 : 1422648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422648 -200.5385 -200.5385 8.0183937 -47.745007 26.965703 44.834485 -200.5385 0 1422700 -200.53881 -200.53881 -0.047247186 -0.53052818 -0.60881056 0.99759718 -200.53881 0 1422800 -200.53883 -200.53883 0.076350579 -0.027270862 0.18693444 0.069388162 -200.53883 0 1422900 -200.53884 -200.53884 0.15589324 0.1526374 0.11151738 0.20352493 -200.53884 0 1423000 -200.53884 -200.53884 -0.061576078 -0.050344215 -0.10376532 -0.030618701 -200.53884 0 1423100 -200.53884 -200.53884 0.0048571445 -0.01052795 0.049045191 -0.023945807 -200.53884 0 1423200 -200.53884 -200.53884 -0.0099848692 -0.043642082 0.012178473 0.0015090012 -200.53884 0 1423300 -200.53884 -200.53884 -0.00065125473 -0.010559528 0.002362721 0.0062430427 -200.53884 0 1423400 -200.53884 -200.53884 -0.0060143104 0.004927362 -0.0041923881 -0.018777905 -200.53884 0 1423500 -200.53884 -200.53884 0.00044981408 0.00067194426 0.0008971825 -0.00021968452 -200.53884 0 1423600 -200.53884 -200.53884 -3.9126651e-06 -3.9580477e-05 -2.685047e-05 5.4692951e-05 -200.53884 0 1423700 -200.53884 -200.53884 -1.5748087e-06 -2.8968395e-06 1.8066915e-06 -3.6342781e-06 -200.53884 0 1423800 -200.53884 -200.53884 1.1662357e-10 2.4919683e-09 -1.6746506e-09 -4.6744705e-10 -200.53884 0 1423894 -200.53884 -200.53884 -6.3090945e-10 -2.5480427e-09 -1.5997403e-09 2.2550547e-09 -200.53884 0 Loop time of 13.3093 on 1 procs for 1246 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.538495594 -200.538836054 -200.538836054 Force two-norm initial, final = 0.289173 1.68103e-11 Force max component initial, final = 0.193386 1.0324e-11 Final line search alpha, max atom move = 1 1.0324e-11 Iterations, force evaluations = 1246 2491 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.324 | 12.324 | 12.324 | 0.0 | 92.60 Neigh | 0.2054 | 0.2054 | 0.2054 | 0.0 | 1.54 Comm | 0.22313 | 0.22313 | 0.22313 | 0.0 | 1.68 Output | 0.00069833 | 0.00069833 | 0.00069833 | 0.0 | 0.01 Modify | 0.0025458 | 0.0025458 | 0.0025458 | 0.0 | 0.02 Other | | 0.5537 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74338 ave 74338 max 74338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74338 Ave neighs/atom = 640.845 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 : 1423894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423894 -200.51958 -200.51958 6.4897775 -34.73706 19.357794 34.848598 -200.51958 0 1423900 -200.51971 -200.51971 1.4388984 1.7508317 1.3791992 1.1866643 -200.51971 0 1424000 -200.51978 -200.51978 -0.33605636 -0.67122974 0.20719649 -0.54413582 -200.51978 0 1424100 -200.51978 -200.51978 0.06703228 0.10771005 0.00067011345 0.09271668 -200.51978 0 1424200 -200.51978 -200.51978 -0.2378016 -0.31262675 -0.15794451 -0.24283353 -200.51978 0 1424300 -200.51978 -200.51978 -0.069187676 -0.073919749 -0.039439264 -0.094204016 -200.51978 0 1424400 -200.51978 -200.51978 0.0046715252 -0.015385896 -0.023553535 0.052954006 -200.51978 0 1424500 -200.51978 -200.51978 0.011329232 0.0099926288 0.009936284 0.014058783 -200.51978 0 1424600 -200.51978 -200.51978 0.0039626026 0.0039780362 0.0039447313 0.0039650404 -200.51978 0 1424684 -200.51978 -200.51978 -6.7615066e-07 -1.1492483e-05 1.8060699e-05 -8.5966681e-06 -200.51978 0 Loop time of 8.33458 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 = -200.519579646 -200.519778469 -200.519778469 Force two-norm initial, final = 0.21598 1.22706e-07 Force max component initial, final = 0.141161 7.31545e-08 Final line search alpha, max atom move = 1 7.31545e-08 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7662 | 7.7662 | 7.7662 | 0.0 | 93.18 Neigh | 0.062805 | 0.062805 | 0.062805 | 0.0 | 0.75 Comm | 0.16821 | 0.16821 | 0.16821 | 0.0 | 2.02 Output | 0.00047994 | 0.00047994 | 0.00047994 | 0.0 | 0.01 Modify | 0.0016143 | 0.0016143 | 0.0016143 | 0.0 | 0.02 Other | | 0.3353 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74146 ave 74146 max 74146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74146 Ave neighs/atom = 639.19 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 : 1424684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424684 -200.50798 -200.50798 4.1810127 -20.969226 11.611791 21.900472 -200.50798 0 1424700 -200.50804 -200.50804 -1.5154068 1.3122766 -3.2370355 -2.6214614 -200.50804 0 1424800 -200.50805 -200.50805 0.34341018 0.52043985 0.29601524 0.21377544 -200.50805 0 1424900 -200.50805 -200.50805 -0.042403953 0.21305126 -0.031133722 -0.30912939 -200.50805 0 1425000 -200.50805 -200.50805 -0.059758928 -0.12077722 -0.2486946 0.19019504 -200.50805 0 1425100 -200.50806 -200.50806 -0.00040440955 0.013731557 -0.053320937 0.038376151 -200.50806 0 1425200 -200.50806 -200.50806 0.014094218 -0.018337386 0.0051064539 0.055513586 -200.50806 0 1425300 -200.50806 -200.50806 0.015072571 0.0081258871 -0.002923857 0.040015684 -200.50806 0 1425400 -200.50806 -200.50806 0.045650404 0.037658722 0.044231311 0.05506118 -200.50806 0 1425500 -200.50806 -200.50806 0.0018321708 0.0062759658 0.0019146141 -0.0026940676 -200.50806 0 1425600 -200.50806 -200.50806 -0.00057925056 -0.00014578711 -6.4022026e-05 -0.0015279425 -200.50806 0 1425700 -200.50806 -200.50806 -1.602246e-05 -3.2143631e-05 -9.1268167e-06 -6.7969334e-06 -200.50806 0 1425800 -200.50806 -200.50806 -7.3574171e-07 6.6688354e-07 8.3465227e-08 -2.9575739e-06 -200.50806 0 1425884 -200.50806 -200.50806 1.5317215e-08 1.3292767e-08 1.0011771e-08 2.2647108e-08 -200.50806 0 Loop time of 12.5638 on 1 procs for 1200 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.507978725 -200.508056382 -200.508056382 Force two-norm initial, final = 0.132659 1.16918e-10 Force max component initial, final = 0.0887172 9.17378e-11 Final line search alpha, max atom move = 1 9.17378e-11 Iterations, force evaluations = 1200 2400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.79 | 11.79 | 11.79 | 0.0 | 93.84 Neigh | 0.054695 | 0.054695 | 0.054695 | 0.0 | 0.44 Comm | 0.19422 | 0.19422 | 0.19422 | 0.0 | 1.55 Output | 0.00069141 | 0.00069141 | 0.00069141 | 0.0 | 0.01 Modify | 0.0024188 | 0.0024188 | 0.0024188 | 0.0 | 0.02 Other | | 0.5223 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74158 ave 74158 max 74158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74158 Ave neighs/atom = 639.293 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1425884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425884 -200.50451 -200.50451 0.93326969 -6.4775735 3.3389966 5.9383859 -200.50451 0 1425900 -200.50451 -200.50451 0.039406445 0.44147555 0.29514227 -0.61839849 -200.50451 0 1426000 -200.50452 -200.50452 0.24278062 0.14982678 0.17928457 0.39923052 -200.50452 0 1426100 -200.50452 -200.50452 0.093421902 0.16260293 -0.034734356 0.15239713 -200.50452 0 1426200 -200.50452 -200.50452 0.055309354 0.14104336 -0.035472566 0.06035727 -200.50452 0 1426300 -200.50452 -200.50452 -0.0063548365 -0.014404081 0.0039903047 -0.0086507331 -200.50452 0 1426400 -200.50452 -200.50452 0.0089575534 0.018256608 0.0042046985 0.0044113542 -200.50452 0 1426500 -200.50452 -200.50452 -0.0020925936 -0.0097101728 0.0033710426 6.1349347e-05 -200.50452 0 1426600 -200.50452 -200.50452 2.9186112e-06 -0.00049800494 -0.00097774899 0.0014845098 -200.50452 0 1426700 -200.50452 -200.50452 5.4220162e-06 6.4907147e-06 -6.7661108e-08 9.8429952e-06 -200.50452 0 1426800 -200.50452 -200.50452 6.9329717e-08 4.798974e-07 9.7930845e-08 -3.698391e-07 -200.50452 0 1426900 -200.50452 -200.50452 5.7946835e-09 -3.0398003e-08 1.0859225e-08 3.6922829e-08 -200.50452 0 1426963 -200.50452 -200.50452 -1.480921e-08 -1.537621e-08 -1.1855184e-08 -1.7196236e-08 -200.50452 0 Loop time of 11.295 on 1 procs for 1079 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.504506513 -200.504515797 -200.504515797 Force two-norm initial, final = 0.0385792 1.43432e-10 Force max component initial, final = 0.0262412 6.96625e-11 Final line search alpha, max atom move = 1 6.96625e-11 Iterations, force evaluations = 1079 2157 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.627 | 10.627 | 10.627 | 0.0 | 94.08 Neigh | 0.019815 | 0.019815 | 0.019815 | 0.0 | 0.18 Comm | 0.1574 | 0.1574 | 0.1574 | 0.0 | 1.39 Output | 0.00063181 | 0.00063181 | 0.00063181 | 0.0 | 0.01 Modify | 0.010487 | 0.010487 | 0.010487 | 0.0 | 0.09 Other | | 0.4802 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74162 ave 74162 max 74162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74162 Ave neighs/atom = 639.328 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1426963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426963 -200.50937 -200.50937 -1.2912536 8.8381328 -4.5766312 -8.1352623 -200.50937 0 1427000 -200.50939 -200.50939 0.052541233 -0.84201784 1.4998512 -0.50020967 -200.50939 0 1427100 -200.50939 -200.50939 0.028514033 0.086063685 0.052098668 -0.052620256 -200.50939 0 1427200 -200.50939 -200.50939 -0.02461788 -0.023721264 -0.034832594 -0.015299784 -200.50939 0 1427300 -200.50939 -200.50939 -0.0058782456 -0.035434233 -0.019277659 0.037077155 -200.50939 0 1427400 -200.50939 -200.50939 0.0020609406 0.0058500838 0.012535268 -0.01220253 -200.50939 0 1427500 -200.50939 -200.50939 0.0012239035 0.0071219316 -0.001923894 -0.0015263269 -200.50939 0 1427600 -200.50939 -200.50939 0.00035946554 -2.5655993e-05 0.0021478138 -0.0010437612 -200.50939 0 1427700 -200.50939 -200.50939 0.0033957976 0.0045789069 0.0033788585 0.0022296274 -200.50939 0 1427800 -200.50939 -200.50939 -0.0076662679 -0.0027310323 -0.0068358015 -0.01343197 -200.50939 0 1427900 -200.50939 -200.50939 0.00041885204 -0.0020303701 -0.0010873657 0.0043742919 -200.50939 0 1427971 -200.50939 -200.50939 -0.0001476743 0.0017988707 0.0004106947 -0.0026525883 -200.50939 0 Loop time of 10.5685 on 1 procs for 1008 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.509374701 -200.509389259 -200.509389259 Force two-norm initial, final = 0.0526386 1.38567e-05 Force max component initial, final = 0.0358044 1.07462e-05 Final line search alpha, max atom move = 1 1.07462e-05 Iterations, force evaluations = 1008 2015 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9699 | 9.9699 | 9.9699 | 0.0 | 94.34 Neigh | 0.01932 | 0.01932 | 0.01932 | 0.0 | 0.18 Comm | 0.17271 | 0.17271 | 0.17271 | 0.0 | 1.63 Output | 0.00057364 | 0.00057364 | 0.00057364 | 0.0 | 0.01 Modify | 0.0021141 | 0.0021141 | 0.0021141 | 0.0 | 0.02 Other | | 0.4039 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74154 ave 74154 max 74154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74154 Ave neighs/atom = 639.259 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 : 1427971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427971 -200.52225 -200.52225 -4.3981771 22.833461 -12.663528 -23.364464 -200.52225 0 1428000 -200.52233 -200.52233 0.21751515 -1.0515328 0.7581393 0.94593892 -200.52233 0 1428100 -200.52234 -200.52234 -0.077045148 -0.36364834 -0.11263984 0.24515274 -200.52234 0 1428200 -200.52234 -200.52234 0.056085003 0.13387547 0.091085468 -0.056705932 -200.52234 0 1428300 -200.52234 -200.52234 -0.0060952615 -0.067162964 -0.029376409 0.078253588 -200.52234 0 1428400 -200.52234 -200.52234 -0.0028554332 -0.010702571 0.0010523019 0.0010839692 -200.52234 0 1428500 -200.52234 -200.52234 0.00036570483 -0.0022016526 0.0036930346 -0.00039426758 -200.52234 0 1428547 -200.52234 -200.52234 0.0026062888 0.0027193485 0.0027759754 0.0023235425 -200.52234 0 Loop time of 6.12407 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 = -200.522253257 -200.522343978 -200.522343978 Force two-norm initial, final = 0.143166 1.93635e-05 Force max component initial, final = 0.0946511 1.1246e-05 Final line search alpha, max atom move = 1 1.1246e-05 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.701 | 5.701 | 5.701 | 0.0 | 93.09 Neigh | 0.08226 | 0.08226 | 0.08226 | 0.0 | 1.34 Comm | 0.11342 | 0.11342 | 0.11342 | 0.0 | 1.85 Output | 0.00037003 | 0.00037003 | 0.00037003 | 0.0 | 0.01 Modify | 0.0012307 | 0.0012307 | 0.0012307 | 0.0 | 0.02 Other | | 0.2258 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9371 ave 9371 max 9371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74138 ave 74138 max 74138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74138 Ave neighs/atom = 639.121 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 : 1428547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428547 -200.54221 -200.54221 -6.6150083 36.126477 -20.256375 -35.715127 -200.54221 0 1428600 -200.54241 -200.54241 -1.0645208 -1.0028737 0.072968715 -2.2636573 -200.54241 0 1428700 -200.54242 -200.54242 0.61514344 0.49282412 1.1434271 0.20917908 -200.54242 0 1428800 -200.54243 -200.54243 0.34036293 0.80299621 0.46526038 -0.2471678 -200.54243 0 1428900 -200.54243 -200.54243 0.34359681 0.81339743 -2.3203741 2.5377671 -200.54243 0 1429000 -200.54243 -200.54243 -0.022236742 -0.0470278 -0.047173122 0.027490697 -200.54243 0 1429100 -200.54243 -200.54243 0.016509948 0.027587447 0.02727862 -0.0053362243 -200.54243 0 1429200 -200.54243 -200.54243 -0.013273241 0.016355563 0.0090316082 -0.065206893 -200.54243 0 1429300 -200.54243 -200.54243 -0.0034487181 -0.0030517498 -0.0071382867 -0.00015611785 -200.54243 0 1429400 -200.54243 -200.54243 -0.0030567273 -0.003911187 -0.0032698204 -0.0019891745 -200.54243 0 1429500 -200.54243 -200.54243 0.00042140417 8.214159e-05 -0.00053592424 0.0017179952 -200.54243 0 1429600 -200.54243 -200.54243 0.0010837662 0.001301296 0.0015245212 0.0004254814 -200.54243 0 1429700 -200.54243 -200.54243 2.9475663e-07 3.4811722e-06 1.3868596e-06 -3.9837619e-06 -200.54243 0 1429800 -200.54243 -200.54243 3.9187118e-05 -1.0218329e-06 -5.265457e-06 0.00012384864 -200.54243 0 1429900 -200.54243 -200.54243 -1.1432304e-05 -1.5108417e-05 -1.1038496e-05 -8.1499982e-06 -200.54243 0 1430000 -200.54243 -200.54243 1.9881866e-06 -1.0987097e-06 -1.8078502e-07 7.2440544e-06 -200.54243 0 1430100 -200.54243 -200.54243 -8.7218307e-09 -1.0121918e-08 -8.2270203e-09 -7.8165539e-09 -200.54243 0 1430200 -200.54243 -200.54243 -2.2939411e-08 -1.6658086e-08 -2.0835899e-08 -3.1324247e-08 -200.54243 0 1430231 -200.54243 -200.54243 8.5667164e-10 2.8170444e-09 -7.7702565e-10 5.2999616e-10 -200.54243 0 Loop time of 17.7442 on 1 procs for 1684 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.542214469 -200.542429719 -200.542429719 Force two-norm initial, final = 0.223385 1.79258e-11 Force max component initial, final = 0.146345 1.14087e-11 Final line search alpha, max atom move = 1 1.14087e-11 Iterations, force evaluations = 1684 3367 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.579 | 16.579 | 16.579 | 0.0 | 93.43 Neigh | 0.12444 | 0.12444 | 0.12444 | 0.0 | 0.70 Comm | 0.30587 | 0.30587 | 0.30587 | 0.0 | 1.72 Output | 0.0010419 | 0.0010419 | 0.0010419 | 0.0 | 0.01 Modify | 0.003423 | 0.003423 | 0.003423 | 0.0 | 0.02 Other | | 0.7303 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74362 ave 74362 max 74362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74362 Ave neighs/atom = 641.052 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 : 1430231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430231 -200.56771 -200.56771 -8.4343941 47.637024 -27.576999 -45.363207 -200.56771 0 1430300 -200.56806 -200.56806 -1.132965 -2.0194623 -0.81226216 -0.5671706 -200.56806 0 1430400 -200.56807 -200.56807 0.34112535 -0.16480666 0.30902351 0.8791592 -200.56807 0 1430500 -200.56807 -200.56807 0.20621868 0.085031467 0.11408446 0.41954013 -200.56807 0 1430600 -200.56807 -200.56807 0.036686933 0.23162624 0.19062127 -0.31218671 -200.56807 0 1430700 -200.56807 -200.56807 0.026715636 0.002185147 0.017821105 0.060140654 -200.56807 0 1430800 -200.56807 -200.56807 -0.010132346 0.0081002918 0.00017654353 -0.038673872 -200.56807 0 1430900 -200.56807 -200.56807 -0.0090330579 -0.012525903 -0.011014695 -0.0035585759 -200.56807 0 1431000 -200.56807 -200.56807 -0.0011200324 0.00036359849 -0.003023921 -0.00069977486 -200.56807 0 1431100 -200.56807 -200.56807 0.0042839652 0.005810118 0.0047416323 0.0023001452 -200.56807 0 1431107 -200.56807 -200.56807 0.0022948552 0.004121128 0.00087044381 0.0018929938 -200.56807 0 Loop time of 9.47122 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 = -200.567713763 -200.568067431 -200.568067431 Force two-norm initial, final = 0.291197 1.94281e-05 Force max component initial, final = 0.192961 1.66876e-05 Final line search alpha, max atom move = 1 1.66876e-05 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5938 | 8.5938 | 8.5938 | 0.0 | 90.74 Neigh | 0.28886 | 0.28886 | 0.28886 | 0.0 | 3.05 Comm | 0.1706 | 0.1706 | 0.1706 | 0.0 | 1.80 Output | 0.00051785 | 0.00051785 | 0.00051785 | 0.0 | 0.01 Modify | 0.0017722 | 0.0017722 | 0.0017722 | 0.0 | 0.02 Other | | 0.4157 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74142 ave 74142 max 74142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74142 Ave neighs/atom = 639.155 Neighbor list builds = 103 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 : 1431107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431107 -200.59655 -200.59655 -9.5151789 56.526327 -33.978918 -51.092946 -200.59655 0 1431200 -200.59699 -200.59699 1.1975095 2.6381856 -0.76984167 1.7241846 -200.59699 0 1431300 -200.59701 -200.59701 -0.93951289 0.14172149 -1.6581435 -1.3021166 -200.59701 0 1431400 -200.59701 -200.59701 0.18672287 0.02564278 0.046376118 0.48814972 -200.59701 0 1431500 -200.59701 -200.59701 -0.0078290245 -0.036629311 0.016915401 -0.003773164 -200.59701 0 1431600 -200.59701 -200.59701 0.029893396 0.039042361 0.0097256938 0.040912132 -200.59701 0 1431700 -200.59701 -200.59701 -0.0043255833 -0.0027802969 -0.0024980918 -0.0076983612 -200.59701 0 1431800 -200.59701 -200.59701 0.0030418884 0.0028322526 0.0030053065 0.0032881062 -200.59701 0 1431900 -200.59701 -200.59701 0.0016709782 -0.00033713791 -0.00099763751 0.0063477102 -200.59701 0 1431930 -200.59701 -200.59701 0.0016304004 0.00050920309 -0.00054318944 0.0049251875 -200.59701 0 Loop time of 8.88849 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 = -200.596549295 -200.597010824 -200.597010824 Force two-norm initial, final = 0.340378 2.11277e-05 Force max component initial, final = 0.228951 1.99512e-05 Final line search alpha, max atom move = 1 1.99512e-05 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0787 | 8.0787 | 8.0787 | 0.0 | 90.89 Neigh | 0.29828 | 0.29828 | 0.29828 | 0.0 | 3.36 Comm | 0.12423 | 0.12423 | 0.12423 | 0.0 | 1.40 Output | 0.00047016 | 0.00047016 | 0.00047016 | 0.0 | 0.01 Modify | 0.0016899 | 0.0016899 | 0.0016899 | 0.0 | 0.02 Other | | 0.3851 | | | 4.33 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: 74150 ave 74150 max 74150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74150 Ave neighs/atom = 639.224 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 : 1431930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431930 -200.62589 -200.62589 -9.5748835 62.403663 -39.525813 -51.6025 -200.62589 0 1432000 -200.62636 -200.62636 0.56069051 0.27817896 -0.32073934 1.7246319 -200.62636 0 1432100 -200.62638 -200.62638 -0.024325114 -0.026107964 -0.016191738 -0.030675641 -200.62638 0 1432200 -200.62638 -200.62638 0.025679142 0.091123726 0.036046738 -0.050133037 -200.62638 0 1432300 -200.62638 -200.62638 0.019045519 0.011807381 -0.012014049 0.057343225 -200.62638 0 1432400 -200.62638 -200.62638 -0.040137462 -0.011328002 -0.055488396 -0.053595989 -200.62638 0 1432500 -200.62638 -200.62638 -0.020609003 -0.023442796 -0.015866209 -0.022518003 -200.62638 0 1432600 -200.62638 -200.62638 0.00033658553 -0.005573034 0.00033622915 0.0062465614 -200.62638 0 1432700 -200.62638 -200.62638 0.020457338 0.0084516465 0.03512834 0.017792029 -200.62638 0 1432800 -200.62638 -200.62638 -7.6859448e-06 0.0004878756 0.00011640835 -0.00062734179 -200.62638 0 1432900 -200.62638 -200.62638 -4.0271839e-05 -3.311225e-05 -4.0299241e-05 -4.7404026e-05 -200.62638 0 1433000 -200.62638 -200.62638 5.5486781e-06 3.5489084e-06 7.820989e-06 5.2761368e-06 -200.62638 0 1433100 -200.62638 -200.62638 -7.2608341e-09 -4.0495232e-08 -5.0022363e-08 6.8735092e-08 -200.62638 0 1433200 -200.62638 -200.62638 -6.1409962e-10 -1.3849683e-09 -6.4753386e-10 1.9020334e-10 -200.62638 0 1433220 -200.62638 -200.62638 -8.5273262e-10 -9.2982664e-10 -1.7219071e-10 -1.4561805e-09 -200.62638 0 Loop time of 13.6452 on 1 procs for 1290 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.625886405 -200.626379151 -200.626379151 Force two-norm initial, final = 0.367283 7.41849e-12 Force max component initial, final = 0.252737 5.89834e-12 Final line search alpha, max atom move = 1 5.89834e-12 Iterations, force evaluations = 1290 2580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.582 | 12.582 | 12.582 | 0.0 | 92.21 Neigh | 0.21647 | 0.21647 | 0.21647 | 0.0 | 1.59 Comm | 0.22273 | 0.22273 | 0.22273 | 0.0 | 1.63 Output | 0.00074887 | 0.00074887 | 0.00074887 | 0.0 | 0.01 Modify | 0.01088 | 0.01088 | 0.01088 | 0.0 | 0.08 Other | | 0.6119 | | | 4.48 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: 74358 ave 74358 max 74358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74358 Ave neighs/atom = 641.017 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 : 1433220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433220 -200.65227 -200.65227 -8.5709665 64.236905 -43.76714 -46.182664 -200.65227 0 1433300 -200.65268 -200.65268 1.0775393 2.0623472 2.6515881 -1.4813175 -200.65268 0 1433400 -200.65269 -200.65269 0.20327105 0.42979527 0.055647773 0.12437011 -200.65269 0 1433500 -200.65269 -200.65269 0.25068514 0.20240494 0.19423565 0.35541482 -200.65269 0 1433600 -200.65269 -200.65269 0.011450609 0.010969721 -0.048757593 0.072139699 -200.65269 0 1433700 -200.65269 -200.65269 0.1113185 0.12292637 0.085662119 0.12536701 -200.65269 0 1433800 -200.65269 -200.65269 0.078318322 0.14292809 0.057021301 0.035005574 -200.65269 0 1433900 -200.65269 -200.65269 -0.012360377 0.0056190219 -0.011086555 -0.031613598 -200.65269 0 1434000 -200.65269 -200.65269 7.2086558e-05 0.00012467815 0.00014127541 -4.9693886e-05 -200.65269 0 1434100 -200.65269 -200.65269 -0.00042588882 -0.00077301903 -0.00087720272 0.0003725553 -200.65269 0 1434197 -200.65269 -200.65269 3.1283017e-06 9.6371395e-06 1.3024482e-05 -1.3276717e-05 -200.65269 0 Loop time of 10.2495 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 = -200.652271284 -200.652693086 -200.652693086 Force two-norm initial, final = 0.368043 8.51999e-08 Force max component initial, final = 0.260142 5.37731e-08 Final line search alpha, max atom move = 1 5.37731e-08 Iterations, force evaluations = 977 1953 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5468 | 9.5468 | 9.5468 | 0.0 | 93.14 Neigh | 0.12078 | 0.12078 | 0.12078 | 0.0 | 1.18 Comm | 0.18174 | 0.18174 | 0.18174 | 0.0 | 1.77 Output | 0.00057769 | 0.00057769 | 0.00057769 | 0.0 | 0.01 Modify | 0.0019615 | 0.0019615 | 0.0019615 | 0.0 | 0.02 Other | | 0.3976 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74606 ave 74606 max 74606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74606 Ave neighs/atom = 643.155 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 : 1434197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434197 -200.67188 -200.67188 -6.0879766 62.275522 -46.585007 -33.954444 -200.67188 0 1434200 -200.67197 -200.67197 2.849356 2.9448468 8.9476833 -3.3444622 -200.67197 0 1434300 -200.67214 -200.67214 -0.11856191 0.30166562 0.89983196 -1.5571833 -200.67214 0 1434400 -200.67215 -200.67215 0.14345266 0.53444541 0.0041384252 -0.10822584 -200.67215 0 1434500 -200.67215 -200.67215 0.011528909 -0.31242803 0.36726138 -0.020246628 -200.67215 0 1434600 -200.67215 -200.67215 -0.093519582 0.016229063 -0.026695924 -0.27009189 -200.67215 0 1434673 -200.67215 -200.67215 -0.0010541523 0.0020166005 0.00044253266 -0.00562159 -200.67215 0 Loop time of 5.09569 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 = -200.671876457 -200.672148252 -200.672148252 Force two-norm initial, final = 0.34476 4.91309e-05 Force max component initial, final = 0.25218 2.27662e-05 Final line search alpha, max atom move = 1 2.27662e-05 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6648 | 4.6648 | 4.6648 | 0.0 | 91.54 Neigh | 0.11862 | 0.11862 | 0.11862 | 0.0 | 2.33 Comm | 0.088737 | 0.088737 | 0.088737 | 0.0 | 1.74 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.01 Modify | 0.00098372 | 0.00098372 | 0.00098372 | 0.0 | 0.02 Other | | 0.2222 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74738 ave 74738 max 74738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74738 Ave neighs/atom = 644.293 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 : 1434673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434673 -200.68087 -200.68087 -2.753472 54.990803 -47.528482 -15.722736 -200.68087 0 1434700 -200.68098 -200.68098 -0.90976664 -0.30320421 -1.6719154 -0.75418028 -200.68098 0 1434800 -200.68099 -200.68099 -0.1918587 -0.08473015 -0.21519263 -0.27565332 -200.68099 0 1434900 -200.68099 -200.68099 0.019022719 -0.042517479 0.14378004 -0.044194402 -200.68099 0 1435000 -200.68099 -200.68099 -0.083205507 -0.077591008 -0.066188656 -0.10583686 -200.68099 0 1435100 -200.68099 -200.68099 -0.00041113727 -0.0014758196 0.0014193443 -0.0011769364 -200.68099 0 1435200 -200.68099 -200.68099 -0.0047750162 -0.0010058194 0.0010975056 -0.014416735 -200.68099 0 1435300 -200.68099 -200.68099 -0.001014292 -0.001794875 0.010287321 -0.011535322 -200.68099 0 1435379 -200.68099 -200.68099 -1.4838183e-06 1.0514971e-05 -3.4490539e-05 1.9524113e-05 -200.68099 0 Loop time of 7.38217 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.680874335 -200.680989986 -200.680989986 Force two-norm initial, final = 0.301429 3.58522e-06 Force max component initial, final = 0.22267 8.95452e-07 Final line search alpha, max atom move = 0.5 4.47726e-07 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9288 | 6.9288 | 6.9288 | 0.0 | 93.86 Neigh | 0.055483 | 0.055483 | 0.055483 | 0.0 | 0.75 Comm | 0.10927 | 0.10927 | 0.10927 | 0.0 | 1.48 Output | 0.00041127 | 0.00041127 | 0.00041127 | 0.0 | 0.01 Modify | 0.0014336 | 0.0014336 | 0.0014336 | 0.0 | 0.02 Other | | 0.2868 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74762 ave 74762 max 74762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74762 Ave neighs/atom = 644.5 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 : 1435379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435379 -200.67604 -200.67604 1.6625379 43.42614 -46.798579 8.3600532 -200.67604 0 1435400 -200.67611 -200.67611 -0.12520119 -0.031605518 0.018936471 -0.36293451 -200.67611 0 1435500 -200.67611 -200.67611 0.24942434 0.60303194 0.30420868 -0.15896761 -200.67611 0 1435600 -200.67611 -200.67611 -0.30991078 -0.44733686 -0.4724071 -0.0099883753 -200.67611 0 1435700 -200.67611 -200.67611 -0.29309092 -0.35193633 -0.21792779 -0.30940864 -200.67611 0 1435800 -200.67611 -200.67611 0.09603564 0.1111504 0.13944085 0.037515675 -200.67611 0 1435900 -200.67611 -200.67611 -0.0016468546 -0.0016945586 -0.0013094079 -0.0019365972 -200.67611 0 1436000 -200.67611 -200.67611 5.8416818e-05 9.5592933e-05 1.3947443e-05 6.5710078e-05 -200.67611 0 1436100 -200.67611 -200.67611 3.8894386e-08 3.4134161e-08 4.3135504e-08 3.9413494e-08 -200.67611 0 1436200 -200.67611 -200.67611 -8.6466593e-10 -6.4558499e-09 2.6930637e-09 1.1687884e-09 -200.67611 0 1436300 -200.67611 -200.67611 -1.0654929e-09 8.2210905e-09 -9.7362111e-10 -1.0443948e-08 -200.67611 0 1436339 -200.67611 -200.67611 8.76915e-10 2.3169759e-09 6.327511e-10 -3.1898203e-10 -200.67611 0 Loop time of 10.0092 on 1 procs for 960 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.676040923 -200.676112375 -200.676112375 Force two-norm initial, final = 0.260876 9.98159e-12 Force max component initial, final = 0.189493 9.3793e-12 Final line search alpha, max atom move = 1 9.3793e-12 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4543 | 9.4543 | 9.4543 | 0.0 | 94.46 Neigh | 0.026877 | 0.026877 | 0.026877 | 0.0 | 0.27 Comm | 0.14377 | 0.14377 | 0.14377 | 0.0 | 1.44 Output | 0.00060892 | 0.00060892 | 0.00060892 | 0.0 | 0.01 Modify | 0.0019407 | 0.0019407 | 0.0019407 | 0.0 | 0.02 Other | | 0.3816 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74838 ave 74838 max 74838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74838 Ave neighs/atom = 645.155 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 : 1436339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436339 -200.65538 -200.65538 6.8998298 28.412849 -44.070071 36.356711 -200.65538 0 1436400 -200.65562 -200.65562 1.5361703 2.4505962 1.3433775 0.81453716 -200.65562 0 1436500 -200.65563 -200.65563 -0.90333437 -1.1605039 -1.9715135 0.42201424 -200.65563 0 1436600 -200.65564 -200.65564 -0.018706591 -0.069832993 -0.10709089 0.12080411 -200.65564 0 1436700 -200.65564 -200.65564 0.054068229 0.16733216 0.16048153 -0.165609 -200.65564 0 1436800 -200.65564 -200.65564 -0.021461722 -0.0035017438 -0.017124502 -0.043758921 -200.65564 0 1436900 -200.65564 -200.65564 0.0075809281 0.027150731 -0.0077865688 0.0033786223 -200.65564 0 1437000 -200.65564 -200.65564 0.00025840596 0.00034932804 -1.7460014e-05 0.00044334985 -200.65564 0 1437100 -200.65564 -200.65564 -4.7170939e-05 -0.00021738485 -0.0002040277 0.00027989974 -200.65564 0 1437200 -200.65564 -200.65564 -3.1199561e-07 1.3757173e-06 -1.7392151e-06 -5.7248906e-07 -200.65564 0 1437300 -200.65564 -200.65564 -2.8924245e-09 -4.4871415e-09 -8.5007605e-10 -3.3400561e-09 -200.65564 0 1437400 -200.65564 -200.65564 -8.9151288e-10 6.2293613e-10 -1.7265466e-09 -1.5709282e-09 -200.65564 0 1437450 -200.65564 -200.65564 1.9504448e-09 8.0039612e-10 2.7990828e-10 4.77103e-09 -200.65564 0 Loop time of 11.7729 on 1 procs for 1111 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.655383859 -200.655636998 -200.655636998 Force two-norm initial, final = 0.260125 2.00816e-11 Force max component initial, final = 0.178448 1.93171e-11 Final line search alpha, max atom move = 1 1.93171e-11 Iterations, force evaluations = 1111 2222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.833 | 10.833 | 10.833 | 0.0 | 92.02 Neigh | 0.28343 | 0.28343 | 0.28343 | 0.0 | 2.41 Comm | 0.17078 | 0.17078 | 0.17078 | 0.0 | 1.45 Output | 0.0006299 | 0.0006299 | 0.0006299 | 0.0 | 0.01 Modify | 0.0022614 | 0.0022614 | 0.0022614 | 0.0 | 0.02 Other | | 0.4828 | | | 4.10 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: 74914 ave 74914 max 74914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74914 Ave neighs/atom = 645.81 Neighbor list builds = 106 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 : 1437450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437450 -200.61864 -200.61864 12.223622 11.047141 -39.875436 65.499162 -200.61864 0 1437500 -200.61931 -200.61931 -0.059934176 2.2505662 -1.7652466 -0.6651221 -200.61931 0 1437600 -200.61933 -200.61933 -0.85472204 -0.9087849 -1.4357353 -0.21964588 -200.61933 0 1437700 -200.61934 -200.61934 -0.83843068 -0.73085453 -0.94172456 -0.84271294 -200.61934 0 1437800 -200.61934 -200.61934 0.0041290472 -0.022687869 0.074517857 -0.039442847 -200.61934 0 1437900 -200.61934 -200.61934 0.0011753618 0.0025437739 0.0031478932 -0.0021655816 -200.61934 0 1438000 -200.61934 -200.61934 0.00069739389 0.0016024668 0.00015524219 0.0003344727 -200.61934 0 1438100 -200.61934 -200.61934 4.2185964e-06 2.9477913e-05 1.6688098e-05 -3.3510223e-05 -200.61934 0 1438200 -200.61934 -200.61934 6.3009205e-06 3.0264043e-05 -2.908088e-05 1.7719598e-05 -200.61934 0 1438300 -200.61934 -200.61934 2.9973675e-06 9.3330214e-06 -1.150561e-05 1.1164691e-05 -200.61934 0 1438400 -200.61934 -200.61934 -2.6989436e-06 -2.8504857e-07 -8.2836067e-06 4.718244e-07 -200.61934 0 1438500 -200.61934 -200.61934 5.7523339e-07 3.2917606e-06 -9.1447991e-06 7.5787386e-06 -200.61934 0 1438527 -200.61934 -200.61934 2.0309599e-07 -3.0923434e-06 -7.4195434e-06 1.1121175e-05 -200.61934 0 Loop time of 11.3776 on 1 procs for 1077 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.61864388 -200.619342899 -200.619342899 Force two-norm initial, final = 0.318226 5.59051e-08 Force max component initial, final = 0.265233 4.50274e-08 Final line search alpha, max atom move = 1 4.50274e-08 Iterations, force evaluations = 1077 2153 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.601 | 10.601 | 10.601 | 0.0 | 93.17 Neigh | 0.17069 | 0.17069 | 0.17069 | 0.0 | 1.50 Comm | 0.16137 | 0.16137 | 0.16137 | 0.0 | 1.42 Output | 0.00063658 | 0.00063658 | 0.00063658 | 0.0 | 0.01 Modify | 0.0021636 | 0.0021636 | 0.0021636 | 0.0 | 0.02 Other | | 0.442 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74906 ave 74906 max 74906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74906 Ave neighs/atom = 645.741 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1438527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438527 -200.56741 -200.56741 16.977464 -6.9197025 -34.762877 92.61497 -200.56741 0 1438600 -200.5687 -200.5687 -0.88274877 0.78831893 -1.1981781 -2.2383871 -200.5687 0 1438700 -200.56874 -200.56874 0.75064172 -0.56991531 0.64186188 2.1799786 -200.56874 0 1438800 -200.56874 -200.56874 0.15839615 0.25414826 -0.47651052 0.69755071 -200.56874 0 1438900 -200.56875 -200.56875 0.57930007 -0.027387912 0.24568359 1.5196045 -200.56875 0 1439000 -200.56875 -200.56875 -0.034620573 -0.12140192 -0.035571202 0.0531114 -200.56875 0 1439100 -200.56875 -200.56875 0.0061306715 0.0048331811 0.0097447094 0.003814124 -200.56875 0 1439200 -200.56875 -200.56875 -1.1194566e-05 -7.1006624e-05 7.7975075e-05 -4.0552147e-05 -200.56875 0 1439300 -200.56875 -200.56875 -1.8595831e-08 -2.2668574e-08 -1.9250795e-08 -1.3868126e-08 -200.56875 0 1439353 -200.56875 -200.56875 -8.3764673e-08 -8.3427006e-08 -9.08976e-08 -7.6969412e-08 -200.56875 0 Loop time of 9.12831 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 = -200.567414611 -200.568747901 -200.568747901 Force two-norm initial, final = 0.408532 5.89517e-10 Force max component initial, final = 0.375076 3.68228e-10 Final line search alpha, max atom move = 1 3.68228e-10 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1142 | 8.1142 | 8.1142 | 0.0 | 88.89 Neigh | 0.46914 | 0.46914 | 0.46914 | 0.0 | 5.14 Comm | 0.18992 | 0.18992 | 0.18992 | 0.0 | 2.08 Output | 0.0004487 | 0.0004487 | 0.0004487 | 0.0 | 0.00 Modify | 0.0016818 | 0.0016818 | 0.0016818 | 0.0 | 0.02 Other | | 0.3529 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74898 ave 74898 max 74898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74898 Ave neighs/atom = 645.672 Neighbor list builds = 168 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1439353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439353 -200.50478 -200.50478 20.936418 -23.538417 -29.13807 115.48574 -200.50478 0 1439400 -200.50667 -200.50667 -2.9012314 -3.5534946 -3.8557679 -1.2944317 -200.50667 0 1439500 -200.50677 -200.50677 0.093489046 0.23094618 0.79985716 -0.7503362 -200.50677 0 1439600 -200.50677 -200.50677 0.094394999 -0.094046159 -0.18237917 0.55961033 -200.50677 0 1439700 -200.50678 -200.50678 -0.15888386 -0.13227651 -0.14557927 -0.19879581 -200.50678 0 1439800 -200.50678 -200.50678 -0.0010914509 -0.005571514 -0.0029138103 0.0052109716 -200.50678 0 1439900 -200.50678 -200.50678 -0.0041955888 -0.0055528204 0.00085853432 -0.0078924803 -200.50678 0 1440000 -200.50678 -200.50678 -4.3103418e-07 -9.2248212e-07 1.0665419e-06 -1.4371623e-06 -200.50678 0 1440100 -200.50678 -200.50678 3.3727697e-06 2.3316851e-06 2.668915e-06 5.1177091e-06 -200.50678 0 1440200 -200.50678 -200.50678 1.1262455e-08 6.0743631e-09 -3.8137118e-08 6.5850119e-08 -200.50678 0 1440202 -200.50678 -200.50678 -6.1971095e-09 -3.0797734e-08 8.7927801e-09 3.4136256e-09 -200.50678 0 Loop time of 9.073 on 1 procs for 849 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.504782209 -200.506779119 -200.506779119 Force two-norm initial, final = 0.500401 1.44054e-10 Force max component initial, final = 0.46777 1.24789e-10 Final line search alpha, max atom move = 1 1.24789e-10 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2982 | 8.2982 | 8.2982 | 0.0 | 91.46 Neigh | 0.27373 | 0.27373 | 0.27373 | 0.0 | 3.02 Comm | 0.14488 | 0.14488 | 0.14488 | 0.0 | 1.60 Output | 0.00056291 | 0.00056291 | 0.00056291 | 0.0 | 0.01 Modify | 0.0017152 | 0.0017152 | 0.0017152 | 0.0 | 0.02 Other | | 0.3539 | | | 3.90 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: 74886 ave 74886 max 74886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74886 Ave neighs/atom = 645.569 Neighbor list builds = 88 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 : 1440202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440202 -200.43468 -200.43468 24.007958 -37.070909 -23.376188 132.47097 -200.43468 0 1440300 -200.43715 -200.43715 1.1445456 1.2654109 1.220957 0.94726888 -200.43715 0 1440400 -200.4372 -200.4372 0.2958531 -0.10892901 0.45449193 0.54199639 -200.4372 0 1440500 -200.4372 -200.4372 -0.016799624 -0.58130364 0.080947604 0.44995716 -200.4372 0 1440600 -200.4372 -200.4372 -0.28913379 -0.3195892 -0.25324649 -0.29456568 -200.4372 0 1440700 -200.4372 -200.4372 -0.20048809 -0.22033991 -0.16958341 -0.21154094 -200.4372 0 1440800 -200.4372 -200.4372 -0.058267768 -0.083789827 0.014565001 -0.10557848 -200.4372 0 1440900 -200.4372 -200.4372 -0.091414833 -0.11425341 -0.10877789 -0.051213208 -200.4372 0 1441000 -200.4372 -200.4372 -0.0016076379 -0.0069298938 0.0083295139 -0.0062225339 -200.4372 0 1441100 -200.4372 -200.4372 -0.00011901035 -2.545828e-05 -7.7597786e-05 -0.00025397497 -200.4372 0 1441200 -200.4372 -200.4372 -1.42851e-05 -2.0129898e-05 2.8422406e-05 -5.1147808e-05 -200.4372 0 1441300 -200.4372 -200.4372 -1.3087401e-08 3.8550903e-09 4.9229584e-08 -9.2346876e-08 -200.4372 0 1441321 -200.4372 -200.4372 8.8977477e-08 3.9309855e-07 7.8807758e-07 -9.142437e-07 -200.4372 0 Loop time of 11.9186 on 1 procs for 1119 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.434676553 -200.437202678 -200.437202678 Force two-norm initial, final = 0.574926 5.15781e-09 Force max component initial, final = 0.536669 3.70286e-09 Final line search alpha, max atom move = 1 3.70286e-09 Iterations, force evaluations = 1119 2237 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.93 | 10.93 | 10.93 | 0.0 | 91.71 Neigh | 0.26117 | 0.26117 | 0.26117 | 0.0 | 2.19 Comm | 0.22348 | 0.22348 | 0.22348 | 0.0 | 1.88 Output | 0.00067091 | 0.00067091 | 0.00067091 | 0.0 | 0.01 Modify | 0.0023143 | 0.0023143 | 0.0023143 | 0.0 | 0.02 Other | | 0.5005 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74886 ave 74886 max 74886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74886 Ave neighs/atom = 645.569 Neighbor list builds = 90 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1441321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441321 -200.36123 -200.36123 25.293231 -46.961716 -18.560589 141.402 -200.36123 0 1441400 -200.36396 -200.36396 -0.62843412 -1.2028292 -0.84733045 0.1648573 -200.36396 0 1441500 -200.36403 -200.36403 0.054332264 0.16115851 0.15946841 -0.15763013 -200.36403 0 1441600 -200.36403 -200.36403 0.15571687 -0.0062913126 0.17720946 0.29623246 -200.36403 0 1441700 -200.36403 -200.36403 7.2153381e-05 0.0020254737 0.00029261774 -0.0021016313 -200.36403 0 1441800 -200.36403 -200.36403 0.010535905 -0.0059597953 0.029535757 0.0080317518 -200.36403 0 1441900 -200.36403 -200.36403 -7.123409e-06 -0.0016218155 0.0022491322 -0.00064868701 -200.36403 0 1441997 -200.36403 -200.36403 -9.4112037e-06 -9.8623047e-06 -1.0618726e-05 -7.7525808e-06 -200.36403 0 Loop time of 7.25571 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 = -200.361233384 -200.364027351 -200.364027351 Force two-norm initial, final = 0.618481 8.05425e-08 Force max component initial, final = 0.57298 4.30383e-08 Final line search alpha, max atom move = 1 4.30383e-08 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6748 | 6.6748 | 6.6748 | 0.0 | 91.99 Neigh | 0.21102 | 0.21102 | 0.21102 | 0.0 | 2.91 Comm | 0.13028 | 0.13028 | 0.13028 | 0.0 | 1.80 Output | 0.00034213 | 0.00034213 | 0.00034213 | 0.0 | 0.00 Modify | 0.0014398 | 0.0014398 | 0.0014398 | 0.0 | 0.02 Other | | 0.2378 | | | 3.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9353 ave 9353 max 9353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74822 ave 74822 max 74822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74822 Ave neighs/atom = 645.017 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 : 1441997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441997 -200.28824 -200.28824 25.643654 -52.488929 -14.140281 143.56017 -200.28824 0 1442000 -200.28872 -200.28872 -15.473649 46.132901 -122.04509 29.491242 -200.28872 0 1442100 -200.29101 -200.29101 -0.83511721 -1.210944 0.24879898 -1.5432066 -200.29101 0 1442200 -200.29102 -200.29102 -0.1457821 -0.38755977 0.076332325 -0.12611886 -200.29102 0 1442300 -200.29102 -200.29102 0.036376298 -0.30810382 0.10895149 0.30828122 -200.29102 0 1442400 -200.29102 -200.29102 0.01061929 0.017674144 0.026174949 -0.011991224 -200.29102 0 1442500 -200.29102 -200.29102 -0.009319928 0.0064814737 0.026952042 -0.0613933 -200.29102 0 1442600 -200.29102 -200.29102 -0.013893145 -0.010879219 -0.017283392 -0.013516823 -200.29102 0 1442687 -200.29102 -200.29102 0.0010264784 0.0017389678 0.0003227999 0.0010176674 -200.29102 0 Loop time of 7.48995 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 = -200.288235873 -200.29102132 -200.29102132 Force two-norm initial, final = 0.632087 8.78715e-06 Force max component initial, final = 0.581869 7.05206e-06 Final line search alpha, max atom move = 1 7.05206e-06 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7125 | 6.7125 | 6.7125 | 0.0 | 89.62 Neigh | 0.3491 | 0.3491 | 0.3491 | 0.0 | 4.66 Comm | 0.1032 | 0.1032 | 0.1032 | 0.0 | 1.38 Output | 0.00039196 | 0.00039196 | 0.00039196 | 0.0 | 0.01 Modify | 0.0095129 | 0.0095129 | 0.0095129 | 0.0 | 0.13 Other | | 0.3153 | | | 4.21 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: 74970 ave 74970 max 74970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74970 Ave neighs/atom = 646.293 Neighbor list builds = 110 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 : 1442687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442687 -200.30967 -200.30967 -6.3477712 1.0914522 15.682415 -35.817181 -200.30967 0 1442700 -200.30981 -200.30981 -0.27123193 -1.3581525 0.0096618786 0.53479485 -200.30981 0 1442800 -200.30984 -200.30984 0.30046117 0.29383357 1.1399815 -0.53243151 -200.30984 0 1442900 -200.30985 -200.30985 -0.43816434 -0.51959666 0.54682291 -1.3417193 -200.30985 0 1443000 -200.30985 -200.30985 -0.17293352 -0.18840893 0.15457962 -0.48497125 -200.30985 0 1443100 -200.30985 -200.30985 0.0013960723 -0.015908738 0.018820872 0.0012760829 -200.30985 0 1443200 -200.30985 -200.30985 0.0075788195 0.031713487 -0.015069572 0.0060925436 -200.30985 0 1443300 -200.30985 -200.30985 -0.0096528731 -0.014580532 -0.018346906 0.0039688188 -200.30985 0 1443400 -200.30985 -200.30985 -0.030859144 -0.028050334 -0.030730772 -0.033796327 -200.30985 0 1443480 -200.30985 -200.30985 6.8302296e-06 1.9315026e-05 2.1280142e-06 -9.5235124e-07 -200.30985 0 Loop time of 8.65819 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 = -200.309668932 -200.309848279 -200.309848279 Force two-norm initial, final = 0.160957 3.80393e-07 Force max component initial, final = 0.145209 7.83019e-08 Final line search alpha, max atom move = 1 7.83019e-08 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7869 | 7.7869 | 7.7869 | 0.0 | 89.94 Neigh | 0.39172 | 0.39172 | 0.39172 | 0.0 | 4.52 Comm | 0.12467 | 0.12467 | 0.12467 | 0.0 | 1.44 Output | 0.00049305 | 0.00049305 | 0.00049305 | 0.0 | 0.01 Modify | 0.0016091 | 0.0016091 | 0.0016091 | 0.0 | 0.02 Other | | 0.3528 | | | 4.08 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: 74926 ave 74926 max 74926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74926 Ave neighs/atom = 645.914 Neighbor list builds = 126 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 : 1443480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443480 -200.23971 -200.23971 23.936862 -54.503799 -7.9430827 134.25747 -200.23971 0 1443500 -200.24176 -200.24176 1.3860795 16.95406 -25.327105 12.531284 -200.24176 0 1443600 -200.24209 -200.24209 -0.24472192 0.25124003 -1.0754377 0.090031932 -200.24209 0 1443700 -200.2421 -200.2421 0.11553388 0.10112949 0.15563434 0.089837806 -200.2421 0 1443800 -200.2421 -200.2421 -0.033204821 -0.2747899 -0.026302485 0.20147792 -200.2421 0 1443900 -200.2421 -200.2421 -0.02003894 -0.032381205 -0.02461967 -0.0031159447 -200.2421 0 1444000 -200.2421 -200.2421 -0.0024927822 -0.0044028958 -0.004850551 0.0017751002 -200.2421 0 1444100 -200.2421 -200.2421 0.00098977565 0.00093423006 0.00095822336 0.0010768735 -200.2421 0 1444200 -200.2421 -200.2421 -2.4654767e-07 0.00010032046 -9.693981e-05 -4.1202933e-06 -200.2421 0 1444257 -200.2421 -200.2421 -2.1035641e-06 -7.9220408e-06 -1.231945e-06 2.8432936e-06 -200.2421 0 Loop time of 8.32152 on 1 procs for 777 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.239709677 -200.242104575 -200.242104575 Force two-norm initial, final = 0.597332 4.51537e-08 Force max component initial, final = 0.544267 3.21319e-08 Final line search alpha, max atom move = 0.5 1.60659e-08 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5231 | 7.5231 | 7.5231 | 0.0 | 90.41 Neigh | 0.24932 | 0.24932 | 0.24932 | 0.0 | 3.00 Comm | 0.14206 | 0.14206 | 0.14206 | 0.0 | 1.71 Output | 0.00047612 | 0.00047612 | 0.00047612 | 0.0 | 0.01 Modify | 0.0016139 | 0.0016139 | 0.0016139 | 0.0 | 0.02 Other | | 0.405 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74862 ave 74862 max 74862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74862 Ave neighs/atom = 645.362 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 : 1444257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444257 -200.17797 -200.17797 22.097523 -52.939103 -5.435477 124.66715 -200.17797 0 1444300 -200.17987 -200.17987 4.4399962 3.6061035 5.3166051 4.39728 -200.17987 0 1444400 -200.17997 -200.17997 0.084703824 0.14247972 1.5012738 -1.3896421 -200.17997 0 1444500 -200.17998 -200.17998 -0.80448171 -0.57876426 -0.3111547 -1.5235262 -200.17998 0 1444600 -200.17998 -200.17998 -0.33618822 -0.53909103 -0.001175596 -0.46829803 -200.17998 0 1444700 -200.17999 -200.17999 -0.11792217 -0.22977067 -0.18900101 0.065005159 -200.17999 0 1444800 -200.17999 -200.17999 -0.035465923 -0.10924485 -0.076152349 0.078999434 -200.17999 0 1444900 -200.17999 -200.17999 0.064098779 0.068292719 0.078207782 0.045795836 -200.17999 0 1445000 -200.17999 -200.17999 -0.013330087 -0.0306509 -0.0029967411 -0.0063426198 -200.17999 0 1445100 -200.17999 -200.17999 -0.0032836142 -0.0026888233 -0.0040494163 -0.003112603 -200.17999 0 1445200 -200.17999 -200.17999 0.0016351029 0.0010455637 0.0022193228 0.0016404221 -200.17999 0 1445300 -200.17999 -200.17999 0.00010384966 0.00036785745 0.0022169061 -0.0022732146 -200.17999 0 1445400 -200.17999 -200.17999 3.4914392e-06 6.53456e-06 1.2414393e-05 -8.4746353e-06 -200.17999 0 1445500 -200.17999 -200.17999 7.0919474e-06 1.0081634e-05 5.3318952e-06 5.8623133e-06 -200.17999 0 1445600 -200.17999 -200.17999 2.6568245e-07 5.1016953e-08 7.9972102e-08 6.660583e-07 -200.17999 0 1445676 -200.17999 -200.17999 4.618861e-10 6.1917753e-08 -4.8666434e-08 -1.186566e-08 -200.17999 0 Loop time of 14.9965 on 1 procs for 1419 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.17797309 -200.179987465 -200.179987465 Force two-norm initial, final = 0.557816 4.88052e-10 Force max component initial, final = 0.505513 2.51191e-10 Final line search alpha, max atom move = 1 2.51191e-10 Iterations, force evaluations = 1419 2837 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.857 | 13.857 | 13.857 | 0.0 | 92.40 Neigh | 0.23073 | 0.23073 | 0.23073 | 0.0 | 1.54 Comm | 0.24366 | 0.24366 | 0.24366 | 0.0 | 1.62 Output | 0.00080705 | 0.00080705 | 0.00080705 | 0.0 | 0.01 Modify | 0.0028894 | 0.0028894 | 0.0028894 | 0.0 | 0.02 Other | | 0.6613 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74842 ave 74842 max 74842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74842 Ave neighs/atom = 645.19 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 : 1445676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445676 -200.12413 -200.12413 19.284696 -48.126746 -3.5119033 109.49274 -200.12413 0 1445700 -200.12551 -200.12551 1.6536219 6.6498776 3.0831718 -4.7721837 -200.12551 0 1445800 -200.12566 -200.12566 -0.92002999 -2.0153481 1.6880187 -2.4327605 -200.12566 0 1445900 -200.12567 -200.12567 -0.12383741 -0.63077193 0.89916674 -0.63990703 -200.12567 0 1446000 -200.12567 -200.12567 0.27965491 0.44463718 -0.17861188 0.57293943 -200.12567 0 1446100 -200.12567 -200.12567 0.11928574 0.023129986 0.21107106 0.12365618 -200.12567 0 1446200 -200.12567 -200.12567 9.1746357e-05 0.047291477 0.028489345 -0.075505583 -200.12567 0 1446300 -200.12567 -200.12567 0.014734352 -0.011196898 0.0049050266 0.050494928 -200.12567 0 1446400 -200.12567 -200.12567 -0.00049103316 -0.00099844041 0.0036354005 -0.0041100596 -200.12567 0 1446500 -200.12567 -200.12567 -0.00063987933 0.00080532334 -0.00057179137 -0.00215317 -200.12567 0 1446600 -200.12567 -200.12567 0.0009544772 0.001374472 0.00071278832 0.00077617127 -200.12567 0 1446700 -200.12567 -200.12567 -5.7728817e-06 -0.002482149 0.00084843587 0.0016163945 -200.12567 0 1446800 -200.12567 -200.12567 -0.000257126 -0.00043909487 -3.7548038e-05 -0.00029473508 -200.12567 0 1446900 -200.12567 -200.12567 -4.4536073e-08 -3.0248131e-07 9.8767703e-08 7.0105387e-08 -200.12567 0 1447000 -200.12567 -200.12567 1.0313531e-07 1.7816892e-07 4.0527904e-08 9.0709117e-08 -200.12567 0 1447100 -200.12567 -200.12567 1.0652052e-09 6.0243492e-10 7.565257e-10 1.8366551e-09 -200.12567 0 1447200 -200.12567 -200.12567 -2.2073956e-10 -6.1814231e-10 -6.1391754e-10 5.6984118e-10 -200.12567 0 1447220 -200.12567 -200.12567 -3.9781381e-10 -4.5036375e-10 -1.8114181e-10 -5.6193586e-10 -200.12567 0 Loop time of 16.2541 on 1 procs for 1544 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.124134322 -200.125669729 -200.125669729 Force two-norm initial, final = 0.492378 4.30356e-12 Force max component initial, final = 0.444084 2.27879e-12 Final line search alpha, max atom move = 1 2.27879e-12 Iterations, force evaluations = 1544 3087 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.973 | 14.973 | 14.973 | 0.0 | 92.12 Neigh | 0.30584 | 0.30584 | 0.30584 | 0.0 | 1.88 Comm | 0.26842 | 0.26842 | 0.26842 | 0.0 | 1.65 Output | 0.00092888 | 0.00092888 | 0.00092888 | 0.0 | 0.01 Modify | 0.0031133 | 0.0031133 | 0.0031133 | 0.0 | 0.02 Other | | 0.7029 | | | 4.32 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: 74786 ave 74786 max 74786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74786 Ave neighs/atom = 644.707 Neighbor list builds = 94 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 : 1447220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447220 -200.07973 -200.07973 16.064543 -40.546298 -2.2839253 91.023852 -200.07973 0 1447300 -200.08077 -200.08077 0.097104351 0.17368007 0.097712746 0.019920235 -200.08077 0 1447400 -200.08077 -200.08077 0.46749919 0.88511363 0.065933499 0.45145043 -200.08077 0 1447500 -200.08078 -200.08078 -0.24542961 0.6289686 -0.11206181 -1.2531956 -200.08078 0 1447600 -200.08078 -200.08078 -0.0034984438 -0.037988741 -0.0050559874 0.032549397 -200.08078 0 1447700 -200.08078 -200.08078 0.044608178 0.15295887 -0.077274124 0.058139785 -200.08078 0 1447800 -200.08078 -200.08078 -0.035067127 -0.055301358 -0.011028373 -0.038871649 -200.08078 0 1447900 -200.08078 -200.08078 -0.012732583 -0.017313345 -0.015146934 -0.0057374715 -200.08078 0 1448000 -200.08078 -200.08078 0.023826473 0.025571656 0.002019303 0.04388846 -200.08078 0 1448100 -200.08078 -200.08078 0.0075554196 0.0172081 0.012985646 -0.007527487 -200.08078 0 1448200 -200.08078 -200.08078 0.006421578 0.0039843255 0.0017498821 0.013530526 -200.08078 0 1448247 -200.08078 -200.08078 0.0055624464 0.010064332 0.013457786 -0.0068347785 -200.08078 0 Loop time of 10.8807 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 = -200.079730856 -200.080778776 -200.080778776 Force two-norm initial, final = 0.410135 7.39095e-05 Force max component initial, final = 0.369253 5.45995e-05 Final line search alpha, max atom move = 1 5.45995e-05 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.076 | 10.076 | 10.076 | 0.0 | 92.61 Neigh | 0.23176 | 0.23176 | 0.23176 | 0.0 | 2.13 Comm | 0.17607 | 0.17607 | 0.17607 | 0.0 | 1.62 Output | 0.00058627 | 0.00058627 | 0.00058627 | 0.0 | 0.01 Modify | 0.0020504 | 0.0020504 | 0.0020504 | 0.0 | 0.02 Other | | 0.3938 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74706 ave 74706 max 74706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74706 Ave neighs/atom = 644.017 Neighbor list builds = 78 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1448247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448247 -200.04588 -200.04588 11.896568 -31.992766 -1.4806623 69.163132 -200.04588 0 1448300 -200.04643 -200.04643 0.71437049 2.6946079 -0.88423955 0.33274309 -200.04643 0 1448400 -200.04647 -200.04647 -1.4545602 -1.258719 -3.4711153 0.36615363 -200.04647 0 1448500 -200.04649 -200.04649 0.26873755 0.3134679 0.078437376 0.41430736 -200.04649 0 1448600 -200.04649 -200.04649 0.085641084 -0.6754234 0.48676134 0.44558532 -200.04649 0 1448700 -200.04649 -200.04649 0.094348098 0.068687626 0.10163101 0.11272565 -200.04649 0 1448800 -200.04649 -200.04649 0.051284884 0.029988139 0.048661632 0.075204881 -200.04649 0 1448900 -200.04649 -200.04649 -0.010407978 -0.022622846 -0.011978751 0.0033776625 -200.04649 0 1449000 -200.04649 -200.04649 0.0044161157 -0.035282105 0.0020065787 0.046523874 -200.04649 0 1449100 -200.04649 -200.04649 -0.010046234 -0.010777505 -0.012899312 -0.0064618846 -200.04649 0 1449200 -200.04649 -200.04649 -0.00027565516 6.8406119e-06 -2.5569106e-05 -0.00080823698 -200.04649 0 1449244 -200.04649 -200.04649 0.0010088717 0.00046903914 0.0018739725 0.00068360347 -200.04649 0 Loop time of 10.8621 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 = -200.045877466 -200.046486598 -200.046486598 Force two-norm initial, final = 0.313656 8.70905e-06 Force max component initial, final = 0.28062 7.60399e-06 Final line search alpha, max atom move = 1 7.60399e-06 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8007 | 9.8007 | 9.8007 | 0.0 | 90.23 Neigh | 0.43453 | 0.43453 | 0.43453 | 0.0 | 4.00 Comm | 0.19025 | 0.19025 | 0.19025 | 0.0 | 1.75 Output | 0.00060654 | 0.00060654 | 0.00060654 | 0.0 | 0.01 Modify | 0.0020134 | 0.0020134 | 0.0020134 | 0.0 | 0.02 Other | | 0.434 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74726 ave 74726 max 74726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74726 Ave neighs/atom = 644.19 Neighbor list builds = 154 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1449244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449244 -200.02332 -200.02332 8.3146028 -21.262296 -0.50513417 46.711238 -200.02332 0 1449300 -200.02359 -200.02359 0.57473597 0.37456803 0.64317054 0.70646934 -200.02359 0 1449400 -200.02359 -200.02359 -0.14557421 -0.052859397 0.064642451 -0.44850568 -200.02359 0 1449500 -200.0236 -200.0236 0.055121545 -0.14555385 0.10177867 0.20913981 -200.0236 0 1449600 -200.0236 -200.0236 0.016086951 0.029712313 0.0014137129 0.017134826 -200.0236 0 1449700 -200.0236 -200.0236 0.051037417 0.068644434 0.12343857 -0.038970756 -200.0236 0 1449800 -200.0236 -200.0236 -0.0049657664 -0.0099486761 -0.011672271 0.006723648 -200.0236 0 1449900 -200.0236 -200.0236 -0.010287502 -0.013734779 -0.013521352 -0.0036063756 -200.0236 0 1449913 -200.0236 -200.0236 0.004922624 -0.0020482051 -0.00047098724 0.017287064 -200.0236 0 Loop time of 7.06286 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 = -200.023321297 -200.023596723 -200.023596723 Force two-norm initial, final = 0.211211 7.12352e-05 Force max component initial, final = 0.189549 7.0145e-05 Final line search alpha, max atom move = 1 7.0145e-05 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5754 | 6.5754 | 6.5754 | 0.0 | 93.10 Neigh | 0.089783 | 0.089783 | 0.089783 | 0.0 | 1.27 Comm | 0.10326 | 0.10326 | 0.10326 | 0.0 | 1.46 Output | 0.00039029 | 0.00039029 | 0.00039029 | 0.0 | 0.01 Modify | 0.0013649 | 0.0013649 | 0.0013649 | 0.0 | 0.02 Other | | 0.2927 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74658 ave 74658 max 74658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74658 Ave neighs/atom = 643.603 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 : 1449913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449913 -200.01252 -200.01252 3.6303152 -10.518306 -0.37011792 21.779369 -200.01252 0 1450000 -200.01259 -200.01259 -0.21204987 0.14143595 -0.4523798 -0.32520575 -200.01259 0 1450100 -200.01259 -200.01259 -0.24528863 -0.13654705 -0.48575531 -0.11356352 -200.01259 0 1450200 -200.01259 -200.01259 0.28419728 0.27275914 0.4600179 0.11981481 -200.01259 0 1450300 -200.01259 -200.01259 -0.043671793 -0.051368744 -0.046316851 -0.033329784 -200.01259 0 1450400 -200.01259 -200.01259 0.047029144 0.053084053 0.050006134 0.037997245 -200.01259 0 1450500 -200.01259 -200.01259 -0.043447696 -0.03897185 -0.036611628 -0.054759612 -200.01259 0 1450600 -200.01259 -200.01259 -0.017672784 -0.032557222 -0.033022538 0.012561407 -200.01259 0 1450700 -200.01259 -200.01259 -0.014312434 -0.023630405 0.010623998 -0.029930896 -200.01259 0 1450714 -200.01259 -200.01259 -0.0048557083 -0.0049509215 0.0044234285 -0.014039632 -200.01259 0 Loop time of 8.38819 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 = -200.012520667 -200.012587645 -200.012587645 Force two-norm initial, final = 0.0996878 6.53505e-05 Force max component initial, final = 0.0883857 5.69746e-05 Final line search alpha, max atom move = 1 5.69746e-05 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8421 | 7.8421 | 7.8421 | 0.0 | 93.49 Neigh | 0.079001 | 0.079001 | 0.079001 | 0.0 | 0.94 Comm | 0.11192 | 0.11192 | 0.11192 | 0.0 | 1.33 Output | 0.00044584 | 0.00044584 | 0.00044584 | 0.0 | 0.01 Modify | 0.0015635 | 0.0015635 | 0.0015635 | 0.0 | 0.02 Other | | 0.3532 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9378 ave 9378 max 9378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74658 ave 74658 max 74658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74658 Ave neighs/atom = 643.603 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 : 1450714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450714 -200.01369 -200.01369 -0.41290422 0.99967854 0.11649144 -2.3548826 -200.01369 0 1450800 -200.01369 -200.01369 -0.17894801 -0.20234849 -0.094425387 -0.24007016 -200.01369 0 1450900 -200.01369 -200.01369 -0.021700146 -0.12258885 -0.19924175 0.25673017 -200.01369 0 1451000 -200.01369 -200.01369 -0.10031692 -0.078583931 -0.089808852 -0.13255796 -200.01369 0 1451100 -200.01369 -200.01369 0.0072731972 0.0034526507 -0.007737766 0.026104707 -200.01369 0 1451200 -200.01369 -200.01369 -0.010890431 -0.007014326 -0.0077697645 -0.017887201 -200.01369 0 1451300 -200.01369 -200.01369 -0.0024232679 -0.0032064951 -0.0026358359 -0.0014274725 -200.01369 0 1451400 -200.01369 -200.01369 -0.0035133457 -0.0037306457 -0.0037087444 -0.0031006468 -200.01369 0 1451500 -200.01369 -200.01369 -1.0135184e-05 -0.00036954796 -0.00094708966 0.0012862321 -200.01369 0 1451600 -200.01369 -200.01369 2.0485284e-05 -2.3177678e-05 0.00015725771 -7.2624186e-05 -200.01369 0 1451623 -200.01369 -200.01369 -0.00011112631 -0.00023825335 -5.6408013e-05 -3.8717556e-05 -200.01369 0 Loop time of 9.45513 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 = -200.013685156 -200.01369188 -200.01369188 Force two-norm initial, final = 0.0117046 1.22223e-06 Force max component initial, final = 0.00955705 9.66919e-07 Final line search alpha, max atom move = 1 9.66919e-07 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9406 | 8.9406 | 8.9406 | 0.0 | 94.56 Neigh | 0.016023 | 0.016023 | 0.016023 | 0.0 | 0.17 Comm | 0.13687 | 0.13687 | 0.13687 | 0.0 | 1.45 Output | 0.00053048 | 0.00053048 | 0.00053048 | 0.0 | 0.01 Modify | 0.0018451 | 0.0018451 | 0.0018451 | 0.0 | 0.02 Other | | 0.3593 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74638 ave 74638 max 74638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74638 Ave neighs/atom = 643.431 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 : 1451623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451623 -200.02679 -200.02679 -4.5383068 12.123431 0.5061025 -26.244454 -200.02679 0 1451700 -200.02689 -200.02689 -0.041708227 -0.057262763 -0.054032881 -0.013829037 -200.02689 0 1451800 -200.02689 -200.02689 -0.0025905497 0.0080710597 0.031378457 -0.047221166 -200.02689 0 1451900 -200.02689 -200.02689 0.070392134 0.05801168 0.061945711 0.09121901 -200.02689 0 1452000 -200.02689 -200.02689 0.0047372517 0.14422566 -0.06115683 -0.068857074 -200.02689 0 1452100 -200.02689 -200.02689 -0.020786574 0.021763616 -0.0017538501 -0.082369487 -200.02689 0 1452200 -200.02689 -200.02689 -0.022106941 0.021994138 -0.051306617 -0.037008345 -200.02689 0 1452300 -200.02689 -200.02689 0.013513401 0.022160862 -0.015382611 0.033761953 -200.02689 0 1452400 -200.02689 -200.02689 -0.019418835 -0.021742437 -0.03201823 -0.0044958388 -200.02689 0 1452500 -200.02689 -200.02689 -0.0079519585 -0.017884805 -0.015270024 0.0092989535 -200.02689 0 1452600 -200.02689 -200.02689 -0.0036079483 -0.0094673843 -0.0074065779 0.0060501172 -200.02689 0 1452700 -200.02689 -200.02689 3.9316343e-05 -0.001120669 0.00022437728 0.0010142408 -200.02689 0 1452800 -200.02689 -200.02689 0.0027530147 0.0055366359 0.002862618 -0.00014020996 -200.02689 0 1452900 -200.02689 -200.02689 0.00013912911 -0.00013963469 0.00060004242 -4.3020417e-05 -200.02689 0 1452963 -200.02689 -200.02689 -0.00031255793 -0.00085415319 0.00023007925 -0.00031359983 -200.02689 0 Loop time of 13.9728 on 1 procs for 1340 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.026794496 -200.026888286 -200.026888286 Force two-norm initial, final = 0.119083 3.85876e-06 Force max component initial, final = 0.10651 3.46612e-06 Final line search alpha, max atom move = 1 3.46612e-06 Iterations, force evaluations = 1340 2680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.174 | 13.174 | 13.174 | 0.0 | 94.28 Neigh | 0.054802 | 0.054802 | 0.054802 | 0.0 | 0.39 Comm | 0.20043 | 0.20043 | 0.20043 | 0.0 | 1.43 Output | 0.00076652 | 0.00076652 | 0.00076652 | 0.0 | 0.01 Modify | 0.0027695 | 0.0027695 | 0.0027695 | 0.0 | 0.02 Other | | 0.5402 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74638 ave 74638 max 74638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74638 Ave neighs/atom = 643.431 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1452963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452963 -200.05159 -200.05159 -8.5717473 22.965568 0.83012351 -49.510934 -200.05159 0 1453000 -200.05187 -200.05187 1.4184583 -3.9353124 5.9191327 2.2715546 -200.05187 0 1453100 -200.0519 -200.0519 0.29104106 -0.11038776 0.6231311 0.36037983 -200.0519 0 1453200 -200.05191 -200.05191 0.16295064 0.21359417 0.37785129 -0.10259354 -200.05191 0 1453300 -200.05191 -200.05191 -0.0122548 -0.071475732 0.091438071 -0.05672674 -200.05191 0 1453400 -200.05191 -200.05191 -0.069503104 -0.096413691 -0.059742687 -0.052352936 -200.05191 0 1453500 -200.05191 -200.05191 -0.01392858 -0.026296842 -0.039033309 0.023544411 -200.05191 0 1453600 -200.05191 -200.05191 0.028000761 0.030495001 0.021351701 0.03215558 -200.05191 0 1453700 -200.05191 -200.05191 -0.0018620401 0.0018829608 -0.0028436525 -0.0046254286 -200.05191 0 1453800 -200.05191 -200.05191 0.020906588 0.023772871 0.018629114 0.02031778 -200.05191 0 1453900 -200.05191 -200.05191 0.0027575425 0.0073421193 0.007124321 -0.0061938128 -200.05191 0 1454000 -200.05191 -200.05191 -0.0031476664 -0.0035550763 -0.0035772463 -0.0023106767 -200.05191 0 1454100 -200.05191 -200.05191 0.0048605061 0.006274774 0.0051781062 0.003128638 -200.05191 0 1454200 -200.05191 -200.05191 0.0012508527 0.00092900827 0.0010176694 0.0018058804 -200.05191 0 1454300 -200.05191 -200.05191 0.00083081139 5.0810283e-05 0.00014151313 0.0023001108 -200.05191 0 1454400 -200.05191 -200.05191 0.00023836741 -0.00056646302 1.2063824e-05 0.0012695014 -200.05191 0 1454481 -200.05191 -200.05191 3.0460378e-06 6.2216634e-07 -4.2361736e-07 8.9395645e-06 -200.05191 0 Loop time of 16.0493 on 1 procs for 1518 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.051585978 -200.05190751 -200.05190751 Force two-norm initial, final = 0.224639 2.99586e-07 Force max component initial, final = 0.200925 8.17186e-08 Final line search alpha, max atom move = 0.5 4.08593e-08 Iterations, force evaluations = 1518 3036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.933 | 14.933 | 14.933 | 0.0 | 93.04 Neigh | 0.21134 | 0.21134 | 0.21134 | 0.0 | 1.32 Comm | 0.28115 | 0.28115 | 0.28115 | 0.0 | 1.75 Output | 0.00090718 | 0.00090718 | 0.00090718 | 0.0 | 0.01 Modify | 0.003087 | 0.003087 | 0.003087 | 0.0 | 0.02 Other | | 0.6201 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74678 ave 74678 max 74678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74678 Ave neighs/atom = 643.776 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 : 1454481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454481 -200.08755 -200.08755 -12.445825 32.125126 1.4769341 -70.939535 -200.08755 0 1454500 -200.08812 -200.08812 -3.6934304 1.0075493 -4.499954 -7.5878865 -200.08812 0 1454600 -200.08821 -200.08821 -1.1603069 -0.81085837 -0.69905782 -1.9710045 -200.08821 0 1454700 -200.08822 -200.08822 0.027799379 0.68166283 -0.353593 -0.24467169 -200.08822 0 1454800 -200.08822 -200.08822 -0.10726255 -0.1531261 -0.31959687 0.15093533 -200.08822 0 1454900 -200.08822 -200.08822 -0.0069092869 -0.0049349302 -0.001736086 -0.014056844 -200.08822 0 1455000 -200.08822 -200.08822 -0.034285013 -0.033446056 -0.032386716 -0.037022267 -200.08822 0 1455100 -200.08822 -200.08822 0.0021022354 0.0054177368 0.004629226 -0.0037402565 -200.08822 0 1455189 -200.08822 -200.08822 -0.00090722171 -0.00046048223 -0.00045563459 -0.0018055483 -200.08822 0 Loop time of 7.74718 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 = -200.087552109 -200.088217685 -200.088217685 Force two-norm initial, final = 0.320558 9.66265e-06 Force max component initial, final = 0.287859 7.32722e-06 Final line search alpha, max atom move = 1 7.32722e-06 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8764 | 6.8764 | 6.8764 | 0.0 | 88.76 Neigh | 0.36962 | 0.36962 | 0.36962 | 0.0 | 4.77 Comm | 0.15502 | 0.15502 | 0.15502 | 0.0 | 2.00 Output | 0.00037932 | 0.00037932 | 0.00037932 | 0.0 | 0.00 Modify | 0.0014336 | 0.0014336 | 0.0014336 | 0.0 | 0.02 Other | | 0.3444 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74714 ave 74714 max 74714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74714 Ave neighs/atom = 644.086 Neighbor list builds = 120 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 : 1455189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455189 -200.13386 -200.13386 -15.918008 40.331802 2.4334596 -90.519286 -200.13386 0 1455200 -200.13472 -200.13472 3.3192601 -3.0056121 21.489099 -8.5257065 -200.13472 0 1455300 -200.1349 -200.1349 -3.0022231 -2.9770388 -2.0686019 -3.9610286 -200.1349 0 1455400 -200.13493 -200.13493 0.19598185 -3.4299025 1.9715686 2.0462794 -200.13493 0 1455500 -200.13494 -200.13494 -0.1763618 0.58142348 0.14447702 -1.2549859 -200.13494 0 1455600 -200.13496 -200.13496 -0.023902027 -0.07248825 -0.14449204 0.1452742 -200.13496 0 1455700 -200.13496 -200.13496 0.023119809 -0.030785977 0.0081913343 0.091954068 -200.13496 0 1455800 -200.13496 -200.13496 -0.012400859 -0.016424621 -0.020937206 0.00015925135 -200.13496 0 1455900 -200.13496 -200.13496 0.006018376 0.0064722722 0.0082417205 0.0033411353 -200.13496 0 1456000 -200.13496 -200.13496 -0.00096577711 -0.00098218713 -0.00024631339 -0.0016688308 -200.13496 0 1456100 -200.13496 -200.13496 0.0001021566 4.8364121e-05 0.0004985218 -0.00024041612 -200.13496 0 1456200 -200.13496 -200.13496 0.00019371807 0.00030733174 0.00010315993 0.00017066253 -200.13496 0 1456216 -200.13496 -200.13496 -0.00016295378 -0.00017824062 0.00015461291 -0.00046523363 -200.13496 0 Loop time of 11.5875 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 = -200.133860069 -200.134955499 -200.134955499 Force two-norm initial, final = 0.407938 2.17682e-06 Force max component initial, final = 0.367259 1.88779e-06 Final line search alpha, max atom move = 1 1.88779e-06 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.118 | 10.118 | 10.118 | 0.0 | 87.32 Neigh | 0.77293 | 0.77293 | 0.77293 | 0.0 | 6.67 Comm | 0.21821 | 0.21821 | 0.21821 | 0.0 | 1.88 Output | 0.00062609 | 0.00062609 | 0.00062609 | 0.0 | 0.01 Modify | 0.0021169 | 0.0021169 | 0.0021169 | 0.0 | 0.02 Other | | 0.476 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74818 ave 74818 max 74818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74818 Ave neighs/atom = 644.983 Neighbor list builds = 278 Dangerous builds = 184 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1456216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456216 -200.18931 -200.18931 -18.681327 46.82354 4.0601879 -106.92771 -200.18931 0 1456300 -200.19084 -200.19084 0.36254438 -1.5084766 -0.59246466 3.1885744 -200.19084 0 1456400 -200.19085 -200.19085 0.75672582 1.2915405 0.74322956 0.23540738 -200.19085 0 1456500 -200.19086 -200.19086 -0.93137316 -1.4941319 -0.25060549 -1.049382 -200.19086 0 1456600 -200.19087 -200.19087 -0.0047165881 0.0026813759 0.014673851 -0.031504991 -200.19087 0 1456700 -200.19087 -200.19087 -0.014837872 -0.024473062 -0.025012166 0.0049716106 -200.19087 0 1456800 -200.19087 -200.19087 -0.002354067 -0.0086830831 -0.0043369988 0.0059578809 -200.19087 0 1456900 -200.19087 -200.19087 0.0089895701 0.025669522 0.021799915 -0.020500727 -200.19087 0 1457000 -200.19087 -200.19087 -0.0044877364 -0.0040730644 -0.0039701109 -0.0054200339 -200.19087 0 1457100 -200.19087 -200.19087 -0.0096420735 -0.0075176038 0.00017053215 -0.021579149 -200.19087 0 1457200 -200.19087 -200.19087 -2.5813411e-05 -0.00011269378 -0.00021588122 0.00025113476 -200.19087 0 1457285 -200.19087 -200.19087 6.885511e-05 8.3158566e-05 6.7449205e-05 5.5957559e-05 -200.19087 0 Loop time of 11.4358 on 1 procs for 1069 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.189305393 -200.190865422 -200.190865422 Force two-norm initial, final = 0.480671 5.21392e-07 Force max component initial, final = 0.433753 3.37187e-07 Final line search alpha, max atom move = 1 3.37187e-07 Iterations, force evaluations = 1069 2137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.466 | 10.466 | 10.466 | 0.0 | 91.52 Neigh | 0.32875 | 0.32875 | 0.32875 | 0.0 | 2.87 Comm | 0.18282 | 0.18282 | 0.18282 | 0.0 | 1.60 Output | 0.00058889 | 0.00058889 | 0.00058889 | 0.0 | 0.01 Modify | 0.002187 | 0.002187 | 0.002187 | 0.0 | 0.02 Other | | 0.4551 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74878 ave 74878 max 74878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74878 Ave neighs/atom = 645.5 Neighbor list builds = 94 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 : 1457285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457285 -200.25221 -200.25221 -21.123132 50.557529 5.7287798 -119.6557 -200.25221 0 1457300 -200.2538 -200.2538 1.4735813 26.132639 -3.4270986 -18.284796 -200.2538 0 1457400 -200.25418 -200.25418 -0.92565906 -1.5480383 -2.4621503 1.2332115 -200.25418 0 1457500 -200.25421 -200.25421 -1.3799301 -2.4132762 -1.1680756 -0.55843857 -200.25421 0 1457600 -200.25421 -200.25421 0.43489848 0.65531684 0.55883797 0.090540615 -200.25421 0 1457700 -200.25421 -200.25421 -0.10919035 -0.12815331 -0.11983912 -0.079578629 -200.25421 0 1457800 -200.25421 -200.25421 0.0088089561 0.0067302166 0.0091669296 0.010529722 -200.25421 0 1457900 -200.25421 -200.25421 -0.0010707956 -0.0027952771 -0.0025210651 0.0021039552 -200.25421 0 1458000 -200.25421 -200.25421 3.2653905e-05 2.5222251e-05 2.1580333e-05 5.1159131e-05 -200.25421 0 1458002 -200.25421 -200.25421 1.9121046e-07 -3.5644456e-05 3.4016743e-05 2.201344e-06 -200.25421 0 Loop time of 7.93819 on 1 procs for 717 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.252212676 -200.2542129 -200.2542129 Force two-norm initial, final = 0.535139 5.46547e-07 Force max component initial, final = 0.485283 1.44491e-07 Final line search alpha, max atom move = 1 1.44491e-07 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.128 | 7.128 | 7.128 | 0.0 | 89.79 Neigh | 0.39796 | 0.39796 | 0.39796 | 0.0 | 5.01 Comm | 0.14528 | 0.14528 | 0.14528 | 0.0 | 1.83 Output | 0.00045204 | 0.00045204 | 0.00045204 | 0.0 | 0.01 Modify | 0.0014498 | 0.0014498 | 0.0014498 | 0.0 | 0.02 Other | | 0.2651 | | | 3.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74910 ave 74910 max 74910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74910 Ave neighs/atom = 645.776 Neighbor list builds = 164 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 : 1458002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458002 -200.32039 -200.32039 -22.628532 51.402927 8.1514879 -127.44001 -200.32039 0 1458100 -200.32266 -200.32266 -0.64056381 -1.1933703 0.23481488 -0.96313602 -200.32266 0 1458200 -200.3227 -200.3227 -0.44422734 -0.50382415 0.63438512 -1.463243 -200.3227 0 1458300 -200.32271 -200.32271 -0.11127153 -0.53366106 -0.2773004 0.47714686 -200.32271 0 1458400 -200.32272 -200.32272 -0.026584885 -0.35653819 -0.043873663 0.32065719 -200.32272 0 1458500 -200.32272 -200.32272 0.19026275 0.036740807 0.094466937 0.43958052 -200.32272 0 1458600 -200.32272 -200.32272 -0.025205048 -0.004231861 0.0097599881 -0.08114327 -200.32272 0 1458700 -200.32272 -200.32272 -0.0068226988 0.0025462434 -0.0032600576 -0.019754282 -200.32272 0 1458800 -200.32272 -200.32272 0.0018640513 0.0026346492 0.0014728973 0.0014846073 -200.32272 0 1458900 -200.32272 -200.32272 0.0019782442 0.0019237988 0.0019142041 0.0020967298 -200.32272 0 1459000 -200.32272 -200.32272 0.0024360001 4.1473055e-05 0.0044079823 0.0028585451 -200.32272 0 1459069 -200.32272 -200.32272 -3.3404105e-07 1.0968063e-05 1.9854281e-06 -1.3955614e-05 -200.32272 0 Loop time of 11.7125 on 1 procs for 1067 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.320386835 -200.322719973 -200.322719973 Force two-norm initial, final = 0.566664 5.999e-07 Force max component initial, final = 0.516734 1.83758e-07 Final line search alpha, max atom move = 0.5 9.18792e-08 Iterations, force evaluations = 1067 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.552 | 10.552 | 10.552 | 0.0 | 90.09 Neigh | 0.53575 | 0.53575 | 0.53575 | 0.0 | 4.57 Comm | 0.22597 | 0.22597 | 0.22597 | 0.0 | 1.93 Output | 0.00056791 | 0.00056791 | 0.00056791 | 0.0 | 0.00 Modify | 0.0021827 | 0.0021827 | 0.0021827 | 0.0 | 0.02 Other | | 0.3957 | | | 3.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74906 ave 74906 max 74906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74906 Ave neighs/atom = 645.741 Neighbor list builds = 188 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 : 1459069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459069 -200.391 -200.391 -23.2615 48.943693 11.304582 -130.03278 -200.391 0 1459100 -200.39323 -200.39323 3.0151034 4.0392367 2.6661764 2.3398972 -200.39323 0 1459200 -200.39349 -200.39349 0.70963578 0.89204859 -0.010316019 1.2471748 -200.39349 0 1459300 -200.39349 -200.39349 0.093281109 0.24547653 -0.19835773 0.23272453 -200.39349 0 1459400 -200.39349 -200.39349 0.25610511 0.056459 0.66305373 0.048802596 -200.39349 0 1459500 -200.3935 -200.3935 -0.025424898 -0.037391781 -0.03453695 -0.004345964 -200.3935 0 1459600 -200.3935 -200.3935 0.0032744275 -0.010642459 0.00077680742 0.019688934 -200.3935 0 1459700 -200.3935 -200.3935 -0.0087657259 -0.006934259 0.00069668782 -0.020059607 -200.3935 0 1459800 -200.3935 -200.3935 -0.046294787 -0.0023458929 -0.085568765 -0.050969704 -200.3935 0 1459900 -200.3935 -200.3935 -3.3118108e-05 -1.8105765e-05 -2.2122364e-05 -5.9126194e-05 -200.3935 0 1459925 -200.3935 -200.3935 6.4825968e-06 -1.8301782e-05 2.9645153e-05 8.1044193e-06 -200.3935 0 Loop time of 9.173 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 = -200.391002715 -200.393495897 -200.393495897 Force two-norm initial, final = 0.573938 1.92409e-07 Force max component initial, final = 0.527117 1.2015e-07 Final line search alpha, max atom move = 1 1.2015e-07 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4292 | 8.4292 | 8.4292 | 0.0 | 91.89 Neigh | 0.21616 | 0.21616 | 0.21616 | 0.0 | 2.36 Comm | 0.15697 | 0.15697 | 0.15697 | 0.0 | 1.71 Output | 0.00050902 | 0.00050902 | 0.00050902 | 0.0 | 0.01 Modify | 0.001709 | 0.001709 | 0.001709 | 0.0 | 0.02 Other | | 0.3684 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9353 ave 9353 max 9353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74854 ave 74854 max 74854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74854 Ave neighs/atom = 645.293 Neighbor list builds = 82 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 : 1459925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459925 -200.46067 -200.46067 -22.597762 42.858455 15.155273 -125.80702 -200.46067 0 1460000 -200.46299 -200.46299 0.79703633 3.0588623 1.6046527 -2.2724059 -200.46299 0 1460100 -200.46305 -200.46305 1.0673727 0.84914289 -0.70876614 3.0617415 -200.46305 0 1460200 -200.46306 -200.46306 -0.97131374 -0.51237557 -0.72299135 -1.6785743 -200.46306 0 1460300 -200.46307 -200.46307 -0.20162779 -1.422541 0.036253159 0.78140448 -200.46307 0 1460400 -200.46308 -200.46308 -0.27088079 -0.1636098 -0.43761696 -0.2114156 -200.46308 0 1460500 -200.46308 -200.46308 0.023869507 -0.054228463 0.36630565 -0.24046866 -200.46308 0 1460600 -200.46308 -200.46308 -0.23411233 -0.29001031 -0.077354016 -0.33497267 -200.46308 0 1460700 -200.46308 -200.46308 -0.021673882 -0.013967172 0.01968587 -0.070740345 -200.46308 0 1460800 -200.46308 -200.46308 -0.0085648409 -0.026397275 0.0088159276 -0.008113175 -200.46308 0 1460900 -200.46308 -200.46308 -0.012246366 -0.014635373 0.0083226187 -0.030426342 -200.46308 0 1460966 -200.46308 -200.46308 -0.0050554608 -0.006226964 -0.0091981443 0.00025872585 -200.46308 0 Loop time of 11.8462 on 1 procs for 1041 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.46067102 -200.463077658 -200.463077658 Force two-norm initial, final = 0.550969 6.54353e-05 Force max component initial, final = 0.509861 3.72698e-05 Final line search alpha, max atom move = 1 3.72698e-05 Iterations, force evaluations = 1041 2082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.307 | 10.307 | 10.307 | 0.0 | 87.01 Neigh | 0.85731 | 0.85731 | 0.85731 | 0.0 | 7.24 Comm | 0.24153 | 0.24153 | 0.24153 | 0.0 | 2.04 Output | 0.00058913 | 0.00058913 | 0.00058913 | 0.0 | 0.00 Modify | 0.0021498 | 0.0021498 | 0.0021498 | 0.0 | 0.02 Other | | 0.4373 | | | 3.69 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: 74878 ave 74878 max 74878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74878 Ave neighs/atom = 645.5 Neighbor list builds = 300 Dangerous builds = 190 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1460966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460966 -200.52549 -200.52549 -21.173988 32.986554 19.45033 -115.95885 -200.52549 0 1461000 -200.5272 -200.5272 -14.600966 -13.311498 -11.027015 -19.464385 -200.5272 0 1461100 -200.52749 -200.52749 -4.4414936 -5.0440298 -3.7180041 -4.562447 -200.52749 0 1461200 -200.52756 -200.52756 -2.8337555 0.29391677 -8.6622766 -0.13290654 -200.52756 0 1461300 -200.52757 -200.52757 0.82114767 1.0353749 0.39837121 1.0296969 -200.52757 0 1461400 -200.52757 -200.52757 -0.10688925 -0.60346874 0.41096186 -0.12816087 -200.52757 0 1461500 -200.52757 -200.52757 0.0044176714 0.006216822 0.0038560649 0.0031801272 -200.52757 0 1461600 -200.52757 -200.52757 -0.0026450664 0.0046391367 -0.010064576 -0.0025097598 -200.52757 0 1461700 -200.52757 -200.52757 -2.9915982e-06 3.0126853e-05 -2.0092133e-05 -1.9009515e-05 -200.52757 0 1461728 -200.52757 -200.52757 -2.5929762e-05 -1.4735439e-05 -1.0905972e-05 -5.2147874e-05 -200.52757 0 Loop time of 8.91474 on 1 procs for 762 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.525490137 -200.527573771 -200.527573771 Force two-norm initial, final = 0.503088 9.76e-07 Force max component initial, final = 0.469842 2.11344e-07 Final line search alpha, max atom move = 0.5 1.05672e-07 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5075 | 7.5075 | 7.5075 | 0.0 | 84.21 Neigh | 0.90717 | 0.90717 | 0.90717 | 0.0 | 10.18 Comm | 0.17663 | 0.17663 | 0.17663 | 0.0 | 1.98 Output | 0.00047398 | 0.00047398 | 0.00047398 | 0.0 | 0.01 Modify | 0.0016005 | 0.0016005 | 0.0016005 | 0.0 | 0.02 Other | | 0.3214 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74858 ave 74858 max 74858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74858 Ave neighs/atom = 645.328 Neighbor list builds = 297 Dangerous builds = 187 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1461728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461728 -200.58146 -200.58146 -17.785302 19.689951 24.95678 -98.002636 -200.58146 0 1461800 -200.58293 -200.58293 2.011377 2.4089956 1.8154918 1.8096435 -200.58293 0 1461900 -200.583 -200.583 0.29606216 0.6831795 0.28178763 -0.076780648 -200.583 0 1462000 -200.583 -200.583 -0.32362794 -0.43025284 0.047940582 -0.58857154 -200.583 0 1462100 -200.583 -200.583 0.10843963 0.20546544 0.090807496 0.029045954 -200.583 0 1462200 -200.583 -200.583 0.029025877 0.0096523727 -0.0089369151 0.086362174 -200.583 0 1462300 -200.583 -200.583 0.00047849266 -0.0062416311 0.0019580027 0.0057191063 -200.583 0 1462400 -200.583 -200.583 5.9241633e-06 4.7039664e-05 -2.0828942e-05 -8.4382319e-06 -200.583 0 1462462 -200.583 -200.583 5.4199008e-08 2.7775419e-07 2.0377076e-07 -3.1892793e-07 -200.583 0 Loop time of 7.95021 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 = linesearch alpha is zero Energy initial, next-to-last, final = -200.581460492 -200.583004052 -200.583004052 Force two-norm initial, final = 0.424618 2.96671e-08 Force max component initial, final = 0.397004 7.9522e-09 Final line search alpha, max atom move = 0.5 3.9761e-09 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2182 | 7.2182 | 7.2182 | 0.0 | 90.79 Neigh | 0.2459 | 0.2459 | 0.2459 | 0.0 | 3.09 Comm | 0.17165 | 0.17165 | 0.17165 | 0.0 | 2.16 Output | 0.00038433 | 0.00038433 | 0.00038433 | 0.0 | 0.00 Modify | 0.0015478 | 0.0015478 | 0.0015478 | 0.0 | 0.02 Other | | 0.3126 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74870 ave 74870 max 74870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74870 Ave neighs/atom = 645.431 Neighbor list builds = 88 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1462462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462462 -200.6249 -200.6249 -13.88046 3.6644824 30.238719 -75.544583 -200.6249 0 1462500 -200.62566 -200.62566 -5.3230925 -11.008503 -6.0168126 1.0560386 -200.62566 0 1462600 -200.6258 -200.6258 -1.5487976 -1.8238886 -0.32260683 -2.4998974 -200.6258 0 1462700 -200.62582 -200.62582 -1.5351759 -1.0830529 -3.179993 -0.3424817 -200.62582 0 1462800 -200.62583 -200.62583 -0.11896981 0.4534643 -0.20220526 -0.60816847 -200.62583 0 1462900 -200.62583 -200.62583 -0.28772343 -0.13107367 -0.33529699 -0.39679964 -200.62583 0 1463000 -200.62583 -200.62583 0.03769115 0.051694675 0.014843368 0.046535406 -200.62583 0 1463100 -200.62583 -200.62583 0.017339536 0.048628473 0.0095510416 -0.0061609076 -200.62583 0 1463200 -200.62583 -200.62583 -0.00010647543 0.00025578605 -0.00027345489 -0.00030175745 -200.62583 0 1463300 -200.62583 -200.62583 -0.00021725352 -0.00024040778 -0.00056782971 0.00015647691 -200.62583 0 1463400 -200.62583 -200.62583 -7.2487349e-08 1.6822963e-06 -9.8707334e-07 -9.1268501e-07 -200.62583 0 1463500 -200.62583 -200.62583 2.3696601e-08 3.0800757e-08 1.6685766e-08 2.3603279e-08 -200.62583 0 1463600 -200.62583 -200.62583 -1.2716044e-09 4.8656844e-09 -2.854795e-09 -5.8257027e-09 -200.62583 0 1463658 -200.62583 -200.62583 6.3357441e-09 1.2602692e-08 3.3247254e-09 3.0798151e-09 -200.62583 0 Loop time of 13.4462 on 1 procs for 1196 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.624900978 -200.625832192 -200.625832192 Force two-norm initial, final = 0.335428 5.4714e-11 Force max component initial, final = 0.305975 5.10353e-11 Final line search alpha, max atom move = 1 5.10353e-11 Iterations, force evaluations = 1196 2392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.802 | 11.802 | 11.802 | 0.0 | 87.77 Neigh | 0.92508 | 0.92508 | 0.92508 | 0.0 | 6.88 Comm | 0.27567 | 0.27567 | 0.27567 | 0.0 | 2.05 Output | 0.00072908 | 0.00072908 | 0.00072908 | 0.0 | 0.01 Modify | 0.0024202 | 0.0024202 | 0.0024202 | 0.0 | 0.02 Other | | 0.4406 | | | 3.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74874 ave 74874 max 74874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74874 Ave neighs/atom = 645.466 Neighbor list builds = 307 Dangerous builds = 206 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1463658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463658 -200.65318 -200.65318 -8.9251124 -13.580531 35.452455 -48.647261 -200.65318 0 1463700 -200.65353 -200.65353 2.0034699 0.14888369 3.2111959 2.6503301 -200.65353 0 1463800 -200.65358 -200.65358 0.22426653 0.08950179 -0.041916339 0.62521415 -200.65358 0 1463900 -200.65358 -200.65358 -0.9003544 -1.3090052 -0.87520688 -0.51685114 -200.65358 0 1464000 -200.65358 -200.65358 0.03235152 0.024070627 0.132331 -0.059347063 -200.65358 0 1464100 -200.65358 -200.65358 -0.035927257 -0.17314962 -0.10277348 0.16814133 -200.65358 0 1464200 -200.65358 -200.65358 -0.020109397 -0.035210616 -0.037933191 0.012815614 -200.65358 0 1464300 -200.65358 -200.65358 -0.0012477767 -0.0069100072 0.00086969234 0.0022969849 -200.65358 0 1464400 -200.65358 -200.65358 0.0077278948 0.0094580046 0.0058767055 0.0078489742 -200.65358 0 1464500 -200.65358 -200.65358 1.1779573e-07 9.0382021e-07 -2.1276477e-06 1.5772147e-06 -200.65358 0 1464600 -200.65358 -200.65358 -1.2141467e-07 -1.9275027e-07 -5.0313001e-08 -1.2118073e-07 -200.65358 0 1464697 -200.65358 -200.65358 -1.9741399e-10 -3.3209332e-09 -3.8900431e-09 6.6187344e-09 -200.65358 0 Loop time of 11.1711 on 1 procs for 1039 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.653175067 -200.653584047 -200.653584047 Force two-norm initial, final = 0.253025 4.79642e-11 Force max component initial, final = 0.197009 2.68074e-11 Final line search alpha, max atom move = 1 2.68074e-11 Iterations, force evaluations = 1039 2078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.297 | 10.297 | 10.297 | 0.0 | 92.18 Neigh | 0.25592 | 0.25592 | 0.25592 | 0.0 | 2.29 Comm | 0.19546 | 0.19546 | 0.19546 | 0.0 | 1.75 Output | 0.00060415 | 0.00060415 | 0.00060415 | 0.0 | 0.01 Modify | 0.0020549 | 0.0020549 | 0.0020549 | 0.0 | 0.02 Other | | 0.4198 | | | 3.76 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: 74866 ave 74866 max 74866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74866 Ave neighs/atom = 645.397 Neighbor list builds = 102 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1464697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464697 -200.66526 -200.66526 -3.7151402 -30.678446 39.685321 -20.152296 -200.66526 0 1464700 -200.6653 -200.6653 0.93873756 3.5088928 2.7122571 -3.4049373 -200.6653 0 1464800 -200.66537 -200.66537 0.069002472 0.18105413 0.06645469 -0.040501404 -200.66537 0 1464900 -200.66537 -200.66537 0.0010423434 0.024601709 -0.020644438 -0.00083024134 -200.66537 0 1465000 -200.66537 -200.66537 0.012968127 0.011322686 0.014383102 0.013198592 -200.66537 0 1465100 -200.66537 -200.66537 -0.0034835376 0.0025890793 -0.01174228 -0.0012974125 -200.66537 0 1465200 -200.66537 -200.66537 -0.0011985838 -0.001434593 0.0016825947 -0.003843753 -200.66537 0 1465220 -200.66537 -200.66537 -8.899072e-05 0.0002371174 -0.00026282965 -0.00024125991 -200.66537 0 Loop time of 5.54966 on 1 procs for 523 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.665261989 -200.66537003 -200.66537003 Force two-norm initial, final = 0.219616 3.07375e-06 Force max component initial, final = 0.160702 1.06402e-06 Final line search alpha, max atom move = 1 1.06402e-06 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1225 | 5.1225 | 5.1225 | 0.0 | 92.30 Neigh | 0.074629 | 0.074629 | 0.074629 | 0.0 | 1.34 Comm | 0.12401 | 0.12401 | 0.12401 | 0.0 | 2.23 Output | 0.00033116 | 0.00033116 | 0.00033116 | 0.0 | 0.01 Modify | 0.0010674 | 0.0010674 | 0.0010674 | 0.0 | 0.02 Other | | 0.2272 | | | 4.09 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: 74834 ave 74834 max 74834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74834 Ave neighs/atom = 645.121 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1465220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465220 -200.662 -200.662 1.1512558 -45.273788 42.338522 6.389033 -200.662 0 1465300 -200.66207 -200.66207 -0.043509062 -0.062203358 -0.055449463 -0.012874366 -200.66207 0 1465400 -200.66207 -200.66207 0.13003495 0.16062294 0.14908724 0.080394665 -200.66207 0 1465500 -200.66207 -200.66207 0.010632891 -0.058732768 -0.0016107677 0.092242207 -200.66207 0 1465600 -200.66207 -200.66207 -0.018492389 0.021204016 -0.071373424 -0.005307759 -200.66207 0 1465700 -200.66207 -200.66207 -7.0398504e-05 2.3272775e-05 -0.00010561927 -0.00012884902 -200.66207 0 1465800 -200.66207 -200.66207 -5.3890028e-05 -0.00019478976 2.107364e-05 1.2046032e-05 -200.66207 0 1465900 -200.66207 -200.66207 -2.1869531e-08 1.3046734e-07 -3.7906927e-07 1.8299334e-07 -200.66207 0 1465947 -200.66207 -200.66207 -3.9934185e-09 -3.4974616e-08 -3.3606623e-08 5.6600983e-08 -200.66207 0 Loop time of 7.63859 on 1 procs for 727 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.662001563 -200.662065726 -200.662065726 Force two-norm initial, final = 0.252447 3.42795e-10 Force max component initial, final = 0.183327 2.2919e-10 Final line search alpha, max atom move = 1 2.2919e-10 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1617 | 7.1617 | 7.1617 | 0.0 | 93.76 Neigh | 0.039221 | 0.039221 | 0.039221 | 0.0 | 0.51 Comm | 0.094978 | 0.094978 | 0.094978 | 0.0 | 1.24 Output | 0.00040388 | 0.00040388 | 0.00040388 | 0.0 | 0.01 Modify | 0.001488 | 0.001488 | 0.001488 | 0.0 | 0.02 Other | | 0.3408 | | | 4.46 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: 74786 ave 74786 max 74786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74786 Ave neighs/atom = 644.707 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 : 1465947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465947 -200.64587 -200.64587 5.1907453 -56.681995 43.348327 28.905904 -200.64587 0 1466000 -200.64607 -200.64607 0.56136202 0.015700377 0.4673624 1.2010233 -200.64607 0 1466100 -200.64607 -200.64607 0.59623455 0.73583724 0.36819515 0.68467127 -200.64607 0 1466200 -200.64607 -200.64607 -0.12252436 -0.14801654 -0.20100199 -0.018554556 -200.64607 0 1466300 -200.64607 -200.64607 -0.51545649 -0.40945164 -0.9459102 -0.19100763 -200.64607 0 1466400 -200.64608 -200.64608 -0.025345786 -0.0021172548 -0.01056564 -0.063354462 -200.64608 0 1466500 -200.64608 -200.64608 0.0037312894 0.0050911407 0.014723056 -0.0086203285 -200.64608 0 1466600 -200.64608 -200.64608 0.016587735 0.022771693 0.024630149 0.0023613631 -200.64608 0 1466700 -200.64608 -200.64608 9.527081e-05 -0.0014790554 0.0016385961 0.00012627174 -200.64608 0 1466800 -200.64608 -200.64608 1.5199324e-06 -7.4515509e-06 9.7165834e-06 2.2947647e-06 -200.64608 0 1466900 -200.64608 -200.64608 -2.6229962e-09 -1.4269923e-08 -3.9469451e-09 1.0347879e-08 -200.64608 0 1466958 -200.64608 -200.64608 6.2005835e-09 -1.3005878e-08 -2.0851056e-08 5.2458684e-08 -200.64608 0 Loop time of 10.689 on 1 procs for 1011 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 = -200.645870562 -200.646075053 -200.646075053 Force two-norm initial, final = 0.312671 2.34903e-10 Force max component initial, final = 0.229524 2.12407e-10 Final line search alpha, max atom move = 1 2.12407e-10 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9542 | 9.9542 | 9.9542 | 0.0 | 93.13 Neigh | 0.15828 | 0.15828 | 0.15828 | 0.0 | 1.48 Comm | 0.18606 | 0.18606 | 0.18606 | 0.0 | 1.74 Output | 0.00057483 | 0.00057483 | 0.00057483 | 0.0 | 0.01 Modify | 0.0020645 | 0.0020645 | 0.0020645 | 0.0 | 0.02 Other | | 0.3878 | | | 3.63 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: 74790 ave 74790 max 74790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74790 Ave neighs/atom = 644.741 Neighbor list builds = 50 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 : 1466958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466958 -200.62044 -200.62044 8.3770577 -63.343288 42.659689 45.814772 -200.62044 0 1467000 -200.62083 -200.62083 1.9497584 3.5035058 2.1992896 0.14647993 -200.62083 0 1467100 -200.62085 -200.62085 0.850069 -0.50237591 1.3701854 1.6823975 -200.62085 0 1467200 -200.62085 -200.62085 -0.069166726 -0.14609159 0.0092546307 -0.070663219 -200.62085 0 1467300 -200.62085 -200.62085 0.024069725 0.070132045 0.064727671 -0.062650542 -200.62085 0 1467400 -200.62085 -200.62085 0.00084872748 -0.01057732 -0.0019387658 0.015062268 -200.62085 0 1467500 -200.62085 -200.62085 0.13335539 0.12997588 0.18022215 0.089868152 -200.62085 0 1467600 -200.62085 -200.62085 0.016040829 0.018652641 -0.0042241074 0.033693954 -200.62085 0 1467700 -200.62085 -200.62085 -0.00013824131 -0.001309428 -0.00025410582 0.0011488099 -200.62085 0 1467800 -200.62085 -200.62085 9.9122828e-05 -0.00015858361 0.0011596345 -0.00070368243 -200.62085 0 1467900 -200.62085 -200.62085 0.00027129624 0.00043145161 0.00014885564 0.00023358148 -200.62085 0 1468000 -200.62085 -200.62085 4.5609177e-06 -6.7853496e-06 3.0156691e-06 1.7452433e-05 -200.62085 0 1468100 -200.62085 -200.62085 1.5458542e-06 -2.7166475e-06 3.0311339e-08 7.3238987e-06 -200.62085 0 1468200 -200.62085 -200.62085 2.7544556e-06 -6.9478542e-07 4.9197191e-06 4.0384331e-06 -200.62085 0 1468251 -200.62085 -200.62085 -1.7206194e-06 4.7560817e-07 -3.0247467e-06 -2.6127196e-06 -200.62085 0 Loop time of 13.6663 on 1 procs for 1293 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.620444756 -200.620849511 -200.620849511 Force two-norm initial, final = 0.362539 1.65944e-08 Force max component initial, final = 0.256509 1.22462e-08 Final line search alpha, max atom move = 1 1.22462e-08 Iterations, force evaluations = 1293 2585 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.657 | 12.657 | 12.657 | 0.0 | 92.61 Neigh | 0.18999 | 0.18999 | 0.18999 | 0.0 | 1.39 Comm | 0.2596 | 0.2596 | 0.2596 | 0.0 | 1.90 Output | 0.00078917 | 0.00078917 | 0.00078917 | 0.0 | 0.01 Modify | 0.0026276 | 0.0026276 | 0.0026276 | 0.0 | 0.02 Other | | 0.5563 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74734 ave 74734 max 74734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74734 Ave neighs/atom = 644.259 Neighbor list builds = 68 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1468251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468251 -200.5897 -200.5897 10.211688 -65.047827 39.938669 55.744223 -200.5897 0 1468300 -200.59018 -200.59018 1.895359 1.7882172 0.38097285 3.516887 -200.59018 0 1468400 -200.59025 -200.59025 0.1408202 0.009022925 0.35081104 0.062626626 -200.59025 0 1468500 -200.59025 -200.59025 0.15185447 0.12010801 0.21609288 0.11936252 -200.59025 0 1468600 -200.59025 -200.59025 -0.14478129 -0.15590972 -0.21692044 -0.061513713 -200.59025 0 1468700 -200.59025 -200.59025 -0.00029776222 0.020669055 0.0018890497 -0.023451391 -200.59025 0 1468800 -200.59025 -200.59025 0.011522649 0.034370181 0.013535908 -0.013338141 -200.59025 0 1468900 -200.59025 -200.59025 0.0016525698 0.0035026785 0.0017959976 -0.00034096664 -200.59025 0 1469000 -200.59025 -200.59025 -0.00013977624 -0.00087522574 0.0027232568 -0.0022673598 -200.59025 0 1469009 -200.59025 -200.59025 7.4565213e-06 -6.2600974e-05 5.5540605e-05 2.9429932e-05 -200.59025 0 Loop time of 8.10343 on 1 procs for 758 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.589695784 -200.590247071 -200.590247071 Force two-norm initial, final = 0.385402 1.70496e-06 Force max component initial, final = 0.26343 4.79594e-07 Final line search alpha, max atom move = 0.5 2.39797e-07 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4508 | 7.4508 | 7.4508 | 0.0 | 91.95 Neigh | 0.15628 | 0.15628 | 0.15628 | 0.0 | 1.93 Comm | 0.12065 | 0.12065 | 0.12065 | 0.0 | 1.49 Output | 0.00046086 | 0.00046086 | 0.00046086 | 0.0 | 0.01 Modify | 0.0015297 | 0.0015297 | 0.0015297 | 0.0 | 0.02 Other | | 0.3737 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74370 ave 74370 max 74370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74370 Ave neighs/atom = 641.121 Neighbor list builds = 68 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1469009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469009 -200.5574 -200.5574 10.810625 -62.429778 35.906036 58.955617 -200.5574 0 1469100 -200.55798 -200.55798 0.12100228 0.48927711 -1.1743485 1.0480783 -200.55798 0 1469200 -200.55799 -200.55799 -0.072639542 -0.21970971 0.088021783 -0.086230699 -200.55799 0 1469300 -200.55799 -200.55799 0.047078672 0.12497212 0.068968333 -0.05270444 -200.55799 0 1469400 -200.55799 -200.55799 -0.071280393 -0.018226445 -0.21719975 0.021585016 -200.55799 0 1469500 -200.55799 -200.55799 0.015134789 -0.0084807611 0.020965147 0.032919983 -200.55799 0 1469596 -200.55799 -200.55799 0.001689361 -0.00085834346 0.00054933798 0.0053770884 -200.55799 0 Loop time of 6.3387 on 1 procs for 587 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 = -200.557404367 -200.557992515 -200.557992515 Force two-norm initial, final = 0.379911 2.69639e-05 Force max component initial, final = 0.25285 2.17751e-05 Final line search alpha, max atom move = 1 2.17751e-05 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7561 | 5.7561 | 5.7561 | 0.0 | 90.81 Neigh | 0.22536 | 0.22536 | 0.22536 | 0.0 | 3.56 Comm | 0.094578 | 0.094578 | 0.094578 | 0.0 | 1.49 Output | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.00 Modify | 0.0011873 | 0.0011873 | 0.0011873 | 0.0 | 0.02 Other | | 0.2611 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74290 ave 74290 max 74290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74290 Ave neighs/atom = 640.431 Neighbor list builds = 66 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 : 1469596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469596 -200.52688 -200.52688 10.44555 -55.740502 30.600937 56.476216 -200.52688 0 1469600 -200.52708 -200.52708 23.287393 21.183726 -31.984699 80.663153 -200.52708 0 1469700 -200.52739 -200.52739 0.72236597 1.8200458 0.27330946 0.073742647 -200.52739 0 1469800 -200.5274 -200.5274 0.0086401329 -0.056833552 0.22576615 -0.1430122 -200.5274 0 1469900 -200.5274 -200.5274 -0.13759177 -0.14757975 0.060820548 -0.32601611 -200.5274 0 1470000 -200.5274 -200.5274 0.032970016 0.0072002455 0.072813528 0.018896273 -200.5274 0 1470100 -200.5274 -200.5274 -0.02887167 -0.0025754959 -0.033777174 -0.050262339 -200.5274 0 1470200 -200.5274 -200.5274 0.085702594 0.036780378 0.10066693 0.11966048 -200.5274 0 1470300 -200.5274 -200.5274 -0.0036777078 -0.052403796 0.063768618 -0.022397946 -200.5274 0 1470400 -200.5274 -200.5274 0.0017049146 0.0056749778 -0.00057405237 1.3818328e-05 -200.5274 0 1470500 -200.5274 -200.5274 0.00073922568 0.0018457094 0.0021292467 -0.0017572791 -200.5274 0 1470600 -200.5274 -200.5274 -0.0034480688 -0.003245595 -0.0033985226 -0.0037000888 -200.5274 0 1470700 -200.5274 -200.5274 0.00013640628 -0.00097215973 0.0039704586 -0.0025890801 -200.5274 0 1470800 -200.5274 -200.5274 -0.00073933094 -0.0016015305 -0.00051600341 -0.00010045886 -200.5274 0 1470900 -200.5274 -200.5274 -0.00053704455 0.00015327713 -0.0021233189 0.00035890816 -200.5274 0 1471000 -200.5274 -200.5274 0.00056474615 6.5949911e-05 0.00039417559 0.001234113 -200.5274 0 1471100 -200.5274 -200.5274 -0.0024297881 -0.0024762789 -0.0014120799 -0.0034010053 -200.5274 0 1471200 -200.5274 -200.5274 -0.0002584766 -0.00018512021 -0.00027008949 -0.00032022011 -200.5274 0 1471300 -200.5274 -200.5274 -0.00031217701 -0.00032980999 -0.00016269267 -0.00044402837 -200.5274 0 1471400 -200.5274 -200.5274 -4.1796425e-05 9.8549848e-06 -6.9272704e-05 -6.5971557e-05 -200.5274 0 1471500 -200.5274 -200.5274 0.00011933493 0.00020369223 2.8577363e-05 0.0001257352 -200.5274 0 1471600 -200.5274 -200.5274 -9.1684902e-06 -1.1044798e-05 -1.385998e-05 -2.6006921e-06 -200.5274 0 1471700 -200.5274 -200.5274 6.5022897e-06 1.1614452e-05 1.4021321e-06 6.4902854e-06 -200.5274 0 1471727 -200.5274 -200.5274 8.0627129e-08 -1.0919575e-07 -1.417943e-07 4.9287144e-07 -200.5274 0 Loop time of 22.4633 on 1 procs for 2131 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.526883846 -200.52740389 -200.52740389 Force two-norm initial, final = 0.347391 5.86667e-09 Force max component initial, final = 0.228758 1.99613e-09 Final line search alpha, max atom move = 0.5 9.98066e-10 Iterations, force evaluations = 2131 4260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.971 | 20.971 | 20.971 | 0.0 | 93.36 Neigh | 0.19631 | 0.19631 | 0.19631 | 0.0 | 0.87 Comm | 0.3477 | 0.3477 | 0.3477 | 0.0 | 1.55 Output | 0.0012708 | 0.0012708 | 0.0012708 | 0.0 | 0.01 Modify | 0.0042782 | 0.0042782 | 0.0042782 | 0.0 | 0.02 Other | | 0.9427 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74114 ave 74114 max 74114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74114 Ave neighs/atom = 638.914 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 : 1471727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471727 -200.50079 -200.50079 8.5458757 -46.125466 24.041239 47.721854 -200.50079 0 1471800 -200.50115 -200.50115 -0.24371742 2.1346131 0.086593914 -2.9523593 -200.50115 0 1471900 -200.50117 -200.50117 -0.021231187 -0.017122702 -0.11561423 0.069043368 -200.50117 0 1472000 -200.50117 -200.50117 0.089014655 0.065395814 0.11447089 0.087177264 -200.50117 0 1472100 -200.50117 -200.50117 -0.0028882969 -0.0043234691 -0.0026622921 -0.0016791295 -200.50117 0 1472200 -200.50117 -200.50117 0.013438556 0.0099399219 0.0039999662 0.026375781 -200.50117 0 1472300 -200.50117 -200.50117 -0.0030724232 -0.0014773811 -0.0014544521 -0.0062854365 -200.50117 0 1472400 -200.50117 -200.50117 -0.00070492463 -0.00062759996 -0.00044364638 -0.0010435275 -200.50117 0 1472433 -200.50117 -200.50117 1.9535848e-06 -2.0654863e-06 5.7814436e-06 2.144797e-06 -200.50117 0 Loop time of 7.4947 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.500793075 -200.501166069 -200.501166069 Force two-norm initial, final = 0.288517 2.20113e-07 Force max component initial, final = 0.193314 4.4427e-08 Final line search alpha, max atom move = 0.5 2.22135e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9112 | 6.9112 | 6.9112 | 0.0 | 92.21 Neigh | 0.13463 | 0.13463 | 0.13463 | 0.0 | 1.80 Comm | 0.12848 | 0.12848 | 0.12848 | 0.0 | 1.71 Output | 0.00040364 | 0.00040364 | 0.00040364 | 0.0 | 0.01 Modify | 0.001441 | 0.001441 | 0.001441 | 0.0 | 0.02 Other | | 0.3186 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74314 ave 74314 max 74314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74314 Ave neighs/atom = 640.638 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 : 1472433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1472433 -200.4811 -200.4811 6.5621393 -33.833986 17.35192 36.168485 -200.4811 0 1472500 -200.48131 -200.48131 0.12293172 0.61121027 -0.20223591 -0.040179186 -200.48131 0 1472600 -200.48131 -200.48131 -0.63178838 -0.82639813 -0.49259154 -0.57637549 -200.48131 0 1472700 -200.48132 -200.48132 -0.43066744 -0.35844685 -0.67252981 -0.26102566 -200.48132 0 1472800 -200.48132 -200.48132 0.14476434 0.19235329 0.26238675 -0.020447033 -200.48132 0 1472900 -200.48132 -200.48132 0.00018915374 0.0057952374 0.01082181 -0.016049586 -200.48132 0 1473000 -200.48132 -200.48132 0.0023171179 0.010733341 0.035803279 -0.039585266 -200.48132 0 1473100 -200.48132 -200.48132 0.0062770234 0.0069863955 -0.0097587536 0.021603428 -200.48132 0 1473163 -200.48132 -200.48132 0.0012199091 0.0011790691 0.0015200148 0.00096064342 -200.48132 0 Loop time of 7.7186 on 1 procs for 730 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 = -200.481104875 -200.481317151 -200.481317151 Force two-norm initial, final = 0.214583 1.34711e-05 Force max component initial, final = 0.146525 6.15761e-06 Final line search alpha, max atom move = 1 6.15761e-06 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1954 | 7.1954 | 7.1954 | 0.0 | 93.22 Neigh | 0.090505 | 0.090505 | 0.090505 | 0.0 | 1.17 Comm | 0.11331 | 0.11331 | 0.11331 | 0.0 | 1.47 Output | 0.00043535 | 0.00043535 | 0.00043535 | 0.0 | 0.01 Modify | 0.0096972 | 0.0096972 | 0.0096972 | 0.0 | 0.13 Other | | 0.3092 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74346 ave 74346 max 74346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74346 Ave neighs/atom = 640.914 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 : 1473163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473163 -200.46918 -200.46918 4.20778 -20.231652 10.193695 22.661297 -200.46918 0 1473200 -200.46926 -200.46926 0.67484088 -0.88434382 0.18475863 2.7241078 -200.46926 0 1473300 -200.46926 -200.46926 0.25055073 -0.083832777 1.4639846 -0.6284996 -200.46926 0 1473400 -200.46926 -200.46926 -0.16217528 -0.07830688 -0.12902255 -0.27919642 -200.46926 0 1473500 -200.46926 -200.46926 0.0016236175 0.032144144 0.018966085 -0.046239377 -200.46926 0 1473600 -200.46926 -200.46926 0.057933134 0.14847534 0.034030725 -0.0087066638 -200.46926 0 1473700 -200.46926 -200.46926 0.013931723 0.023572514 0.011062564 0.0071600906 -200.46926 0 1473800 -200.46926 -200.46926 0.0038589297 0.0042089067 0.010298177 -0.0029302944 -200.46926 0 1473900 -200.46926 -200.46926 0.0042880103 -0.0038970354 0.01781736 -0.0010562934 -200.46926 0 1473916 -200.46926 -200.46926 -0.0013389172 -0.0015910213 0.0016919676 -0.0041176979 -200.46926 0 Loop time of 7.95328 on 1 procs for 753 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.469180953 -200.469261856 -200.469261856 Force two-norm initial, final = 0.13105 3.47088e-05 Force max component initial, final = 0.0918106 1.66818e-05 Final line search alpha, max atom move = 1 1.66818e-05 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4015 | 7.4015 | 7.4015 | 0.0 | 93.06 Neigh | 0.094307 | 0.094307 | 0.094307 | 0.0 | 1.19 Comm | 0.11551 | 0.11551 | 0.11551 | 0.0 | 1.45 Output | 0.00046301 | 0.00046301 | 0.00046301 | 0.0 | 0.01 Modify | 0.0014956 | 0.0014956 | 0.0014956 | 0.0 | 0.02 Other | | 0.34 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74350 ave 74350 max 74350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74350 Ave neighs/atom = 640.948 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 : 1473916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473916 -200.46577 -200.46577 1.0942114 -6.0739434 3.0070858 6.3494917 -200.46577 0 1474000 -200.46578 -200.46578 0.24230898 0.14516235 0.24565891 0.33610569 -200.46578 0 1474100 -200.46578 -200.46578 0.040648903 0.098430996 0.098034862 -0.07451915 -200.46578 0 1474200 -200.46578 -200.46578 -0.021381931 0.040112041 -0.049181489 -0.055076346 -200.46578 0 1474300 -200.46578 -200.46578 0.00098454626 0.00090142485 0.0024922756 -0.00044006168 -200.46578 0 1474400 -200.46578 -200.46578 0.001531835 0.00088867953 0.0051942468 -0.0014874214 -200.46578 0 1474500 -200.46578 -200.46578 0.00019470517 0.0021264406 -0.00072936143 -0.00081296366 -200.46578 0 1474589 -200.46578 -200.46578 4.5885106e-05 1.0438618e-05 2.2116427e-05 0.00010510027 -200.46578 0 Loop time of 7.01114 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 = -200.465767739 -200.465777387 -200.465777387 Force two-norm initial, final = 0.0381406 6.48701e-07 Force max component initial, final = 0.0257256 4.25818e-07 Final line search alpha, max atom move = 1 4.25818e-07 Iterations, force evaluations = 673 1345 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.559 | 6.559 | 6.559 | 0.0 | 93.55 Neigh | 0.0356 | 0.0356 | 0.0356 | 0.0 | 0.51 Comm | 0.13731 | 0.13731 | 0.13731 | 0.0 | 1.96 Output | 0.00035238 | 0.00035238 | 0.00035238 | 0.0 | 0.01 Modify | 0.0013731 | 0.0013731 | 0.0013731 | 0.0 | 0.02 Other | | 0.2775 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74374 ave 74374 max 74374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74374 Ave neighs/atom = 641.155 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 : 1474589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474589 -200.47106 -200.47106 -1.6501647 8.9184492 -4.3829076 -9.4860357 -200.47106 0 1474600 -200.47108 -200.47108 -0.31388128 0.076153836 -0.46225939 -0.55553829 -200.47108 0 1474700 -200.47108 -200.47108 -0.16099993 -0.52549128 0.070231997 -0.0277405 -200.47108 0 1474800 -200.47108 -200.47108 -0.096294245 -0.082261393 -0.20216124 -0.0044600993 -200.47108 0 1474900 -200.47108 -200.47108 -0.034892085 -0.03721056 -0.17525279 0.10778709 -200.47108 0 1475000 -200.47108 -200.47108 0.032591056 0.042467368 0.032894255 0.022411545 -200.47108 0 1475100 -200.47108 -200.47108 -0.0025832476 -0.025010331 0.00014374375 0.017116844 -200.47108 0 1475200 -200.47108 -200.47108 -0.040458332 -0.039408916 -0.08013583 -0.0018302509 -200.47108 0 1475300 -200.47108 -200.47108 0.0061781865 -0.0061287665 0.0089290282 0.015734298 -200.47108 0 1475400 -200.47108 -200.47108 0.00013597736 0.00011501204 0.00021604817 7.6871873e-05 -200.47108 0 1475500 -200.47108 -200.47108 6.4876025e-06 5.599452e-06 6.4211616e-06 7.4421938e-06 -200.47108 0 1475600 -200.47108 -200.47108 2.5105238e-08 2.9374861e-08 2.7488409e-08 1.8452445e-08 -200.47108 0 1475700 -200.47108 -200.47108 -7.4488111e-09 -5.0589367e-09 -1.4012629e-08 -3.2748674e-09 -200.47108 0 1475707 -200.47108 -200.47108 -1.9778333e-09 -1.2720124e-09 6.6533961e-11 -4.7280215e-09 -200.47108 0 Loop time of 11.6315 on 1 procs for 1118 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.471064035 -200.471081266 -200.471081266 Force two-norm initial, final = 0.0562852 2.02918e-11 Force max component initial, final = 0.038434 1.91566e-11 Final line search alpha, max atom move = 1 1.91566e-11 Iterations, force evaluations = 1118 2236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.9 | 10.9 | 10.9 | 0.0 | 93.71 Neigh | 0.019755 | 0.019755 | 0.019755 | 0.0 | 0.17 Comm | 0.17881 | 0.17881 | 0.17881 | 0.0 | 1.54 Output | 0.00071573 | 0.00071573 | 0.00071573 | 0.0 | 0.01 Modify | 0.0022752 | 0.0022752 | 0.0022752 | 0.0 | 0.02 Other | | 0.5297 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74346 ave 74346 max 74346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74346 Ave neighs/atom = 640.914 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1475707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475707 -200.48474 -200.48474 -4.6137332 22.652887 -11.513714 -24.980372 -200.48474 0 1475800 -200.48483 -200.48483 -0.52891929 -0.65864706 0.31801419 -1.246125 -200.48483 0 1475900 -200.48484 -200.48484 -0.077485429 0.36866051 -0.086150617 -0.51496618 -200.48484 0 1476000 -200.48484 -200.48484 -0.31047901 -0.28858121 -0.15807097 -0.48478485 -200.48484 0 1476100 -200.48484 -200.48484 0.041380742 -0.018652518 -0.052925533 0.19572028 -200.48484 0 1476200 -200.48484 -200.48484 0.098674256 0.032470969 0.10014084 0.16341096 -200.48484 0 1476300 -200.48484 -200.48484 0.017131122 -0.038949137 -0.01351446 0.10385696 -200.48484 0 1476400 -200.48484 -200.48484 -0.029778139 0.029215791 -0.038428494 -0.080121715 -200.48484 0 1476500 -200.48484 -200.48484 0.0034112076 0.0044080379 0.0030653588 0.0027602262 -200.48484 0 1476600 -200.48484 -200.48484 0.0014078652 9.3896994e-06 -0.0001412824 0.0043554883 -200.48484 0 1476654 -200.48484 -200.48484 0.00019783056 0.00035284332 0.00026940158 -2.8753206e-05 -200.48484 0 Loop time of 9.9891 on 1 procs for 947 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.484736119 -200.484837217 -200.484837217 Force two-norm initial, final = 0.145742 3.08154e-06 Force max component initial, final = 0.10121 1.42934e-06 Final line search alpha, max atom move = 1 1.42934e-06 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3167 | 9.3167 | 9.3167 | 0.0 | 93.27 Neigh | 0.070682 | 0.070682 | 0.070682 | 0.0 | 0.71 Comm | 0.16769 | 0.16769 | 0.16769 | 0.0 | 1.68 Output | 0.00057769 | 0.00057769 | 0.00057769 | 0.0 | 0.01 Modify | 0.01013 | 0.01013 | 0.01013 | 0.0 | 0.10 Other | | 0.4233 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9371 ave 9371 max 9371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74362 ave 74362 max 74362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74362 Ave neighs/atom = 641.052 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1476654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476654 -200.50589 -200.50589 -6.9396424 35.727215 -18.299217 -38.246925 -200.50589 0 1476700 -200.50611 -200.50611 -1.0531611 0.63955529 -2.7222439 -1.0767947 -200.50611 0 1476800 -200.50613 -200.50613 0.75584 0.6722162 0.97287714 0.62242666 -200.50613 0 1476900 -200.50613 -200.50613 -0.0025506864 -0.098014669 -0.12899226 0.21935487 -200.50613 0 1477000 -200.50613 -200.50613 0.2105131 0.023234428 0.012503855 0.59580101 -200.50613 0 1477100 -200.50613 -200.50613 -0.028336795 -0.023819985 -0.040153782 -0.021036619 -200.50613 0 1477200 -200.50613 -200.50613 -0.00061968388 -0.0015518917 -0.0024243994 0.0021172395 -200.50613 0 1477300 -200.50613 -200.50613 -1.7849703e-05 -3.1602337e-05 -0.00016236552 0.00014041875 -200.50613 0 1477400 -200.50613 -200.50613 9.7910748e-06 1.0092666e-05 9.358808e-06 9.9217502e-06 -200.50613 0 1477419 -200.50613 -200.50613 -3.1359595e-09 7.3283688e-08 -6.9540613e-08 -1.3150954e-08 -200.50613 0 Loop time of 8.13988 on 1 procs for 765 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.505891057 -200.506130276 -200.506130276 Force two-norm initial, final = 0.226686 8.52654e-10 Force max component initial, final = 0.154953 2.96826e-10 Final line search alpha, max atom move = 0.5 1.48413e-10 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5782 | 7.5782 | 7.5782 | 0.0 | 93.10 Neigh | 0.11398 | 0.11398 | 0.11398 | 0.0 | 1.40 Comm | 0.15071 | 0.15071 | 0.15071 | 0.0 | 1.85 Output | 0.00046515 | 0.00046515 | 0.00046515 | 0.0 | 0.01 Modify | 0.0015583 | 0.0015583 | 0.0015583 | 0.0 | 0.02 Other | | 0.2949 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74350 ave 74350 max 74350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74350 Ave neighs/atom = 640.948 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 : 1477419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1477419 -200.53305 -200.53305 -9.0010165 46.782598 -24.996273 -48.789374 -200.53305 0 1477500 -200.53343 -200.53343 0.83101443 0.85103558 0.65673843 0.98526928 -200.53343 0 1477600 -200.53344 -200.53344 0.27718882 0.80498396 -0.04205313 0.068635639 -200.53344 0 1477700 -200.53344 -200.53344 -0.48451792 -0.26950013 -0.96364663 -0.220407 -200.53344 0 1477800 -200.53344 -200.53344 -0.030858407 -0.51928048 0.096441528 0.33026373 -200.53344 0 1477900 -200.53344 -200.53344 -0.037449311 -0.030156854 -0.031426756 -0.050764323 -200.53344 0 1478000 -200.53344 -200.53344 -0.00015784539 -0.00017735771 -0.00020367417 -9.2504278e-05 -200.53344 0 1478100 -200.53344 -200.53344 -1.4094551e-05 -0.00025507253 -0.00013203303 0.0003448219 -200.53344 0 1478200 -200.53344 -200.53344 -1.8036424e-05 -2.7396867e-05 -1.133295e-05 -1.5379454e-05 -200.53344 0 1478300 -200.53344 -200.53344 8.7298574e-06 1.2471459e-05 4.5176345e-06 9.2004789e-06 -200.53344 0 1478400 -200.53344 -200.53344 -2.903653e-07 -3.9710242e-07 -1.2504208e-07 -3.4895139e-07 -200.53344 0 1478500 -200.53344 -200.53344 -2.2012526e-09 -2.0526995e-10 -2.8081534e-09 -3.5903343e-09 -200.53344 0 1478580 -200.53344 -200.53344 -9.5062367e-12 2.3019156e-10 -1.1184252e-10 -1.4686775e-10 -200.53344 0 Loop time of 12.2623 on 1 procs for 1161 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.533045093 -200.533440782 -200.533440782 Force two-norm initial, final = 0.294531 1.64119e-12 Force max component initial, final = 0.197652 9.3222e-13 Final line search alpha, max atom move = 1 9.3222e-13 Iterations, force evaluations = 1161 2321 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.389 | 11.389 | 11.389 | 0.0 | 92.88 Neigh | 0.17333 | 0.17333 | 0.17333 | 0.0 | 1.41 Comm | 0.17811 | 0.17811 | 0.17811 | 0.0 | 1.45 Output | 0.00064588 | 0.00064588 | 0.00064588 | 0.0 | 0.01 Modify | 0.002394 | 0.002394 | 0.002394 | 0.0 | 0.02 Other | | 0.5188 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74142 ave 74142 max 74142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74142 Ave neighs/atom = 639.155 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 : 1478580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478580 -200.56407 -200.56407 -10.34598 55.465531 -30.942695 -55.560778 -200.56407 0 1478600 -200.56453 -200.56453 0.19874546 1.6391163 -1.1526022 0.10972233 -200.56453 0 1478700 -200.56459 -200.56459 -0.17922764 -0.85504644 -0.17236897 0.4897325 -200.56459 0 1478800 -200.56459 -200.56459 0.012079186 -0.0017590238 -0.036684355 0.074680937 -200.56459 0 1478900 -200.56459 -200.56459 -0.1570738 -0.16590673 -0.21727991 -0.088034763 -200.56459 0 1479000 -200.56459 -200.56459 0.021452537 0.053669854 -0.010902491 0.021590249 -200.56459 0 1479100 -200.56459 -200.56459 -0.011817191 -0.0031491164 -0.018426046 -0.013876411 -200.56459 0 1479200 -200.56459 -200.56459 -0.0088396691 -0.007709218 -0.012568217 -0.0062415721 -200.56459 0 1479300 -200.56459 -200.56459 0.0026156554 0.0011190859 0.0021072161 0.0046206641 -200.56459 0 1479400 -200.56459 -200.56459 -0.00051110948 -0.0021257415 -0.00066745481 0.0012598679 -200.56459 0 1479500 -200.56459 -200.56459 0.00018624609 -0.0010586934 0.0038304155 -0.0022129839 -200.56459 0 1479592 -200.56459 -200.56459 0.0018419453 0.00070114691 0.0022292443 0.0025954447 -200.56459 0 Loop time of 10.6409 on 1 procs for 1012 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.564068437 -200.564593648 -200.564593648 Force two-norm initial, final = 0.344668 1.41996e-05 Force max component initial, final = 0.225065 1.05149e-05 Final line search alpha, max atom move = 1 1.05149e-05 Iterations, force evaluations = 1012 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.914 | 9.914 | 9.914 | 0.0 | 93.17 Neigh | 0.13271 | 0.13271 | 0.13271 | 0.0 | 1.25 Comm | 0.16841 | 0.16841 | 0.16841 | 0.0 | 1.58 Output | 0.00059891 | 0.00059891 | 0.00059891 | 0.0 | 0.01 Modify | 0.0020452 | 0.0020452 | 0.0020452 | 0.0 | 0.02 Other | | 0.4231 | | | 3.98 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: 74310 ave 74310 max 74310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74310 Ave neighs/atom = 640.603 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1479592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479592 -200.59621 -200.59621 -10.416598 61.37864 -35.711912 -56.916521 -200.59621 0 1479600 -200.59659 -200.59659 -2.1186804 -3.9033151 -2.6058432 0.15311704 -200.59659 0 1479700 -200.59678 -200.59678 0.48633981 0.43395101 0.4869907 0.53807772 -200.59678 0 1479800 -200.59678 -200.59678 0.41471174 0.48973041 0.28371199 0.47069283 -200.59678 0 1479900 -200.59678 -200.59678 -0.066795625 -0.15877745 -0.020947054 -0.020662371 -200.59678 0 1480000 -200.59678 -200.59678 0.15022235 0.2230408 -0.063608348 0.2912346 -200.59678 0 1480100 -200.59678 -200.59678 -0.0046474837 -0.0036761071 0.0023386444 -0.012604988 -200.59678 0 1480200 -200.59678 -200.59678 0.015766889 0.024618856 0.020442498 0.002239314 -200.59678 0 1480300 -200.59678 -200.59678 -8.8649368e-05 0.0023626826 -0.0014681092 -0.0011605215 -200.59678 0 1480399 -200.59678 -200.59678 -5.1552292e-09 2.6067793e-07 -5.365941e-08 -2.2248421e-07 -200.59678 0 Loop time of 8.53303 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 = linesearch alpha is zero Energy initial, next-to-last, final = -200.596206372 -200.596780073 -200.596780073 Force two-norm initial, final = 0.371417 2.86993e-09 Force max component initial, final = 0.24861 1.05538e-09 Final line search alpha, max atom move = 0.5 5.2769e-10 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8983 | 7.8983 | 7.8983 | 0.0 | 92.56 Neigh | 0.11994 | 0.11994 | 0.11994 | 0.0 | 1.41 Comm | 0.14877 | 0.14877 | 0.14877 | 0.0 | 1.74 Output | 0.00046492 | 0.00046492 | 0.00046492 | 0.0 | 0.01 Modify | 0.0016747 | 0.0016747 | 0.0016747 | 0.0 | 0.02 Other | | 0.3638 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74346 ave 74346 max 74346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74346 Ave neighs/atom = 640.914 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 : 1480399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480399 -200.62606 -200.62606 -9.7380322 63.149717 -39.612652 -52.751162 -200.62606 0 1480400 -200.62616 -200.62616 9.6218055 12.701323 -1.6063266 17.77042 -200.62616 0 1480500 -200.62656 -200.62656 -0.33993156 -1.4944103 -0.40198193 0.87659755 -200.62656 0 1480600 -200.62658 -200.62658 0.097599371 0.053363556 -0.32361664 0.56305119 -200.62658 0 1480700 -200.62658 -200.62658 0.074806835 0.096676705 -0.076677564 0.20442136 -200.62658 0 1480800 -200.62658 -200.62658 -0.032072431 -0.17023561 0.035766076 0.038252239 -200.62658 0 1480900 -200.62658 -200.62658 0.0015634751 0.014787765 0.024170119 -0.034267458 -200.62658 0 1481000 -200.62658 -200.62658 0.019943945 -0.0044152762 -0.023432946 0.087680058 -200.62658 0 1481100 -200.62658 -200.62658 0.010922517 0.0030162526 0.0098149745 0.019936323 -200.62658 0 1481200 -200.62658 -200.62658 -0.0088082532 -0.0085429834 -0.012842268 -0.0050395079 -200.62658 0 1481300 -200.62658 -200.62658 -0.00015455514 7.1268959e-05 -0.00082739323 0.00029245885 -200.62658 0 1481400 -200.62658 -200.62658 -0.00092345462 -0.0011882985 -0.00057231538 -0.00100975 -200.62658 0 1481500 -200.62658 -200.62658 -5.9639811e-06 -2.4497956e-05 -2.1631025e-05 2.8237038e-05 -200.62658 0 1481579 -200.62658 -200.62658 9.7777986e-09 -4.592138e-08 1.8045331e-08 5.7209445e-08 -200.62658 0 Loop time of 12.5567 on 1 procs for 1180 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.626062426 -200.626576152 -200.626576152 Force two-norm initial, final = 0.372267 9.06366e-10 Force max component initial, final = 0.255762 2.31732e-10 Final line search alpha, max atom move = 0.5 1.15866e-10 Iterations, force evaluations = 1180 2359 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.556 | 11.556 | 11.556 | 0.0 | 92.03 Neigh | 0.26471 | 0.26471 | 0.26471 | 0.0 | 2.11 Comm | 0.21334 | 0.21334 | 0.21334 | 0.0 | 1.70 Output | 0.0006721 | 0.0006721 | 0.0006721 | 0.0 | 0.01 Modify | 0.0023715 | 0.0023715 | 0.0023715 | 0.0 | 0.02 Other | | 0.5197 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74722 ave 74722 max 74722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74722 Ave neighs/atom = 644.155 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 : 1481579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481579 -200.64983 -200.64983 -7.4056665 61.132452 -41.898404 -41.451047 -200.64983 0 1481600 -200.65014 -200.65014 -0.44291398 -6.8230357 4.4695208 1.0247729 -200.65014 0 1481700 -200.65018 -200.65018 0.33146047 1.2912458 0.29627277 -0.59313714 -200.65018 0 1481800 -200.65018 -200.65018 -0.011048831 -0.14492506 -0.045078735 0.1568573 -200.65018 0 1481900 -200.65019 -200.65019 0.1352439 0.019598729 0.10782174 0.27831122 -200.65019 0 1482000 -200.65019 -200.65019 0.001675093 0.0036249186 0.0037933588 -0.0023929985 -200.65019 0 1482100 -200.65019 -200.65019 -1.2966655e-05 -0.00045160601 0.00097996158 -0.00056725554 -200.65019 0 1482200 -200.65019 -200.65019 -6.2012114e-05 0.00041707528 -0.00030239182 -0.0003007198 -200.65019 0 1482262 -200.65019 -200.65019 -1.0299015e-05 -1.1792604e-05 -7.4661309e-06 -1.163831e-05 -200.65019 0 Loop time of 7.22037 on 1 procs for 683 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.649830715 -200.650185567 -200.650185567 Force two-norm initial, final = 0.345537 9.77688e-08 Force max component initial, final = 0.24757 4.77356e-08 Final line search alpha, max atom move = 1 4.77356e-08 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6274 | 6.6274 | 6.6274 | 0.0 | 91.79 Neigh | 0.16019 | 0.16019 | 0.16019 | 0.0 | 2.22 Comm | 0.09454 | 0.09454 | 0.09454 | 0.0 | 1.31 Output | 0.00042343 | 0.00042343 | 0.00042343 | 0.0 | 0.01 Modify | 0.0014033 | 0.0014033 | 0.0014033 | 0.0 | 0.02 Other | | 0.3364 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74702 ave 74702 max 74702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74702 Ave neighs/atom = 643.983 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 : 1482262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482262 -200.66363 -200.66363 -4.3286207 53.993278 -42.757156 -24.221984 -200.66363 0 1482300 -200.66377 -200.66377 0.21379368 -1.2697277 2.1525323 -0.24142355 -200.66377 0 1482400 -200.66379 -200.66379 0.12608354 0.14709262 -0.57828328 0.80944128 -200.66379 0 1482500 -200.66379 -200.66379 0.088028227 0.097438454 0.16779046 -0.0011442361 -200.66379 0 1482600 -200.66379 -200.66379 0.0065116306 -0.14697551 -0.025891348 0.19240175 -200.66379 0 1482700 -200.66379 -200.66379 -0.13145285 -0.14839888 -0.069350598 -0.17660907 -200.66379 0 1482800 -200.66379 -200.66379 -0.0084820101 -0.080668454 0.020289431 0.034932993 -200.66379 0 1482900 -200.66379 -200.66379 -0.0049896827 -0.014597924 0.018435646 -0.018806771 -200.66379 0 1483000 -200.66379 -200.66379 0.0011410134 0.0089498784 0.0019748507 -0.007501689 -200.66379 0 1483100 -200.66379 -200.66379 0.00018850982 0.00010996969 0.0002592955 0.00019626428 -200.66379 0 1483200 -200.66379 -200.66379 -7.5224083e-06 -4.9373157e-06 -8.0010298e-06 -9.6288792e-06 -200.66379 0 1483300 -200.66379 -200.66379 1.9289562e-06 3.1314702e-06 2.4410993e-06 2.1429924e-07 -200.66379 0 1483400 -200.66379 -200.66379 -8.7019192e-08 -2.7946267e-08 -1.387234e-07 -9.4387908e-08 -200.66379 0 1483500 -200.66379 -200.66379 -3.7506635e-09 -1.347415e-09 -8.4171978e-09 -1.4873776e-09 -200.66379 0 1483508 -200.66379 -200.66379 -3.5495723e-09 1.0234124e-08 -1.3457441e-08 -7.4254002e-09 -200.66379 0 Loop time of 12.9885 on 1 procs for 1246 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.663626334 -200.663789916 -200.663789916 Force two-norm initial, final = 0.296325 7.56932e-11 Force max component initial, final = 0.218645 5.45088e-11 Final line search alpha, max atom move = 1 5.45088e-11 Iterations, force evaluations = 1246 2491 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.174 | 12.174 | 12.174 | 0.0 | 93.73 Neigh | 0.086102 | 0.086102 | 0.086102 | 0.0 | 0.66 Comm | 0.22451 | 0.22451 | 0.22451 | 0.0 | 1.73 Output | 0.00078917 | 0.00078917 | 0.00078917 | 0.0 | 0.01 Modify | 0.0025063 | 0.0025063 | 0.0025063 | 0.0 | 0.02 Other | | 0.5007 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74790 ave 74790 max 74790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74790 Ave neighs/atom = 644.741 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 : 1483508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483508 -200.66405 -200.66405 -0.12058608 42.529811 -41.917091 -0.97447806 -200.66405 0 1483600 -200.66411 -200.66411 -0.038259803 -0.016649096 -0.20138312 0.10325281 -200.66411 0 1483700 -200.66411 -200.66411 -0.082692299 -0.0057789696 0.063150352 -0.30544828 -200.66411 0 1483800 -200.66411 -200.66411 -0.030640751 -0.11870399 -0.094398702 0.12118043 -200.66411 0 1483900 -200.66411 -200.66411 -0.0090019976 -0.0069935125 -0.010258007 -0.0097544733 -200.66411 0 1484000 -200.66411 -200.66411 -0.0043289366 0.017082294 -0.024631889 -0.0054372152 -200.66411 0 1484100 -200.66411 -200.66411 -0.00012246537 0.00052580148 0.0016595845 -0.0025527821 -200.66411 0 1484200 -200.66411 -200.66411 -0.0019100234 -0.0029645139 -0.00070184506 -0.0020637113 -200.66411 0 1484291 -200.66411 -200.66411 1.2677017e-07 2.6315175e-06 -1.7258081e-06 -5.2539887e-07 -200.66411 0 Loop time of 8.12287 on 1 procs for 783 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.664054915 -200.664109418 -200.664109418 Force two-norm initial, final = 0.24191 3.58413e-08 Force max component initial, final = 0.172217 1.0653e-08 Final line search alpha, max atom move = 0.5 5.32649e-09 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7039 | 7.7039 | 7.7039 | 0.0 | 94.84 Neigh | 0.0038548 | 0.0038548 | 0.0038548 | 0.0 | 0.05 Comm | 0.098227 | 0.098227 | 0.098227 | 0.0 | 1.21 Output | 0.00043678 | 0.00043678 | 0.00043678 | 0.0 | 0.01 Modify | 0.0015676 | 0.0015676 | 0.0015676 | 0.0 | 0.02 Other | | 0.3149 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74874 ave 74874 max 74874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74874 Ave neighs/atom = 645.466 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 : 1484291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484291 -200.64887 -200.64887 5.1184506 27.879267 -39.220421 26.696506 -200.64887 0 1484300 -200.64898 -200.64898 0.57571837 -4.9779187 10.29148 -3.5864066 -200.64898 0 1484400 -200.64902 -200.64902 -0.0041605766 0.55052045 -0.067051122 -0.49595105 -200.64902 0 1484500 -200.64902 -200.64902 -0.099640826 -0.055071033 -0.18144977 -0.062401671 -200.64902 0 1484600 -200.64902 -200.64902 0.0077419321 -0.069289251 -0.043466494 0.13598154 -200.64902 0 1484700 -200.64902 -200.64902 0.015419812 0.062603217 -0.092429488 0.076085707 -200.64902 0 1484800 -200.64902 -200.64902 0.00047245632 5.592092e-05 9.5923376e-05 0.0012655247 -200.64902 0 1484859 -200.64902 -200.64902 -3.7924716e-05 -0.00012888342 -4.2422296e-05 5.7531569e-05 -200.64902 0 Loop time of 5.99751 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 = -200.648872128 -200.649023049 -200.649023049 Force two-norm initial, final = 0.223972 1.00702e-06 Force max component initial, final = 0.158816 5.21826e-07 Final line search alpha, max atom move = 1 5.21826e-07 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5729 | 5.5729 | 5.5729 | 0.0 | 92.92 Neigh | 0.09389 | 0.09389 | 0.09389 | 0.0 | 1.57 Comm | 0.096991 | 0.096991 | 0.096991 | 0.0 | 1.62 Output | 0.00033069 | 0.00033069 | 0.00033069 | 0.0 | 0.01 Modify | 0.0011718 | 0.0011718 | 0.0011718 | 0.0 | 0.02 Other | | 0.2323 | | | 3.87 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: 74894 ave 74894 max 74894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74894 Ave neighs/atom = 645.638 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 : 1484859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484859 -200.61751 -200.61751 10.289075 10.474669 -35.265526 55.658084 -200.61751 0 1484900 -200.61797 -200.61797 0.3710546 1.7756836 -1.8505427 1.1880229 -200.61797 0 1485000 -200.618 -200.618 -0.28647132 0.062929546 0.38533113 -1.3076746 -200.618 0 1485100 -200.61801 -200.61801 -0.13558122 -0.25136993 -0.54292223 0.3875485 -200.61801 0 1485200 -200.61801 -200.61801 0.42244729 0.29293413 0.24780853 0.7265992 -200.61801 0 1485300 -200.61802 -200.61802 0.0078821439 0.10530126 -0.10194706 0.020292226 -200.61802 0 1485400 -200.61802 -200.61802 0.00038235556 -0.0052118216 0.0031212 0.0032376883 -200.61802 0 1485500 -200.61802 -200.61802 2.8222494e-05 4.0058099e-05 3.1631302e-05 1.2978081e-05 -200.61802 0 1485600 -200.61802 -200.61802 -3.6247648e-07 -3.1601938e-07 -1.5358599e-07 -6.1782406e-07 -200.61802 0 1485682 -200.61802 -200.61802 -2.07167e-07 -4.2496317e-07 -4.6319936e-07 2.6666152e-07 -200.61802 0 Loop time of 8.79462 on 1 procs for 823 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 = -200.617507194 -200.618019253 -200.618019253 Force two-norm initial, final = 0.273985 2.85375e-09 Force max component initial, final = 0.225387 1.87623e-09 Final line search alpha, max atom move = 1 1.87623e-09 Iterations, force evaluations = 823 1645 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1102 | 8.1102 | 8.1102 | 0.0 | 92.22 Neigh | 0.25082 | 0.25082 | 0.25082 | 0.0 | 2.85 Comm | 0.12969 | 0.12969 | 0.12969 | 0.0 | 1.47 Output | 0.00045991 | 0.00045991 | 0.00045991 | 0.0 | 0.01 Modify | 0.0016696 | 0.0016696 | 0.0016696 | 0.0 | 0.02 Other | | 0.3018 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74914 ave 74914 max 74914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74914 Ave neighs/atom = 645.81 Neighbor list builds = 85 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 : 1485682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485682 -200.57126 -200.57126 15.366133 -7.0558405 -30.326826 83.481064 -200.57126 0 1485700 -200.57219 -200.57219 -3.9250917 -6.3761513 4.9183958 -10.31752 -200.57219 0 1485800 -200.57233 -200.57233 1.122866 1.1787179 1.5022902 0.6875899 -200.57233 0 1485900 -200.57234 -200.57234 0.46124745 0.35246996 0.50453888 0.52673352 -200.57234 0 1486000 -200.57234 -200.57234 -0.31082549 -0.63121939 -0.27472219 -0.026534902 -200.57234 0 1486100 -200.57235 -200.57235 -0.0075462717 -0.020455617 -0.043862208 0.04167901 -200.57235 0 1486200 -200.57235 -200.57235 0.0039969275 0.0070939415 -0.0015075767 0.0064044175 -200.57235 0 1486300 -200.57235 -200.57235 -0.00011504147 0.00011257286 -0.00025665402 -0.00020104325 -200.57235 0 1486344 -200.57235 -200.57235 -2.3338588e-05 -6.6332332e-05 2.6549449e-05 -3.0232882e-05 -200.57235 0 Loop time of 7.13679 on 1 procs for 662 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.571258833 -200.572345888 -200.572345888 Force two-norm initial, final = 0.367102 4.55082e-07 Force max component initial, final = 0.338086 2.68691e-07 Final line search alpha, max atom move = 1 2.68691e-07 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5758 | 6.5758 | 6.5758 | 0.0 | 92.14 Neigh | 0.20547 | 0.20547 | 0.20547 | 0.0 | 2.88 Comm | 0.10416 | 0.10416 | 0.10416 | 0.0 | 1.46 Output | 0.00043106 | 0.00043106 | 0.00043106 | 0.0 | 0.01 Modify | 0.001349 | 0.001349 | 0.001349 | 0.0 | 0.02 Other | | 0.2496 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74914 ave 74914 max 74914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74914 Ave neighs/atom = 645.81 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 : 1486344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486344 -200.51301 -200.51301 19.572077 -23.694727 -24.853455 107.26441 -200.51301 0 1486400 -200.51468 -200.51468 -0.23799636 -0.33648406 0.10523068 -0.48273571 -200.51468 0 1486500 -200.51473 -200.51473 0.31658882 0.56153128 0.066880533 0.32135464 -200.51473 0 1486600 -200.51473 -200.51473 -0.13070039 -0.46375308 -0.24381644 0.31546836 -200.51473 0 1486700 -200.51473 -200.51473 -0.66362457 -0.12174639 -1.2208623 -0.64826501 -200.51473 0 1486800 -200.51474 -200.51474 0.033075412 0.14724591 0.17627878 -0.22429845 -200.51474 0 1486900 -200.51474 -200.51474 -0.01341709 0.14760543 -0.014305746 -0.17355095 -200.51474 0 1487000 -200.51474 -200.51474 -0.0046681349 0.0058904062 -0.10593211 0.086037304 -200.51474 0 1487100 -200.51474 -200.51474 0.088456529 0.096494992 0.14332636 0.025548231 -200.51474 0 1487200 -200.51474 -200.51474 0.00034955209 0.0022640452 -0.0024238536 0.0012084647 -200.51474 0 1487287 -200.51474 -200.51474 -0.00015624379 -0.00031463268 -5.9422906e-05 -9.4675775e-05 -200.51474 0 Loop time of 9.93142 on 1 procs for 943 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.513006936 -200.514736257 -200.514736257 Force two-norm initial, final = 0.464208 1.35515e-06 Force max component initial, final = 0.434465 1.27483e-06 Final line search alpha, max atom move = 1 1.27483e-06 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2049 | 9.2049 | 9.2049 | 0.0 | 92.68 Neigh | 0.18445 | 0.18445 | 0.18445 | 0.0 | 1.86 Comm | 0.18007 | 0.18007 | 0.18007 | 0.0 | 1.81 Output | 0.00051737 | 0.00051737 | 0.00051737 | 0.0 | 0.01 Modify | 0.010073 | 0.010073 | 0.010073 | 0.0 | 0.10 Other | | 0.3514 | | | 3.54 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: 74930 ave 74930 max 74930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74930 Ave neighs/atom = 645.948 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 : 1487287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487287 -200.4466 -200.4466 22.482536 -37.538242 -19.823064 124.80892 -200.4466 0 1487300 -200.44842 -200.44842 9.5145827 13.49179 14.910434 0.14152427 -200.44842 0 1487400 -200.44886 -200.44886 0.2866638 0.4152902 -0.70848857 1.1531898 -200.44886 0 1487500 -200.44886 -200.44886 0.37710192 0.052649001 0.0045695136 1.0740873 -200.44886 0 1487600 -200.44886 -200.44886 0.1860505 0.50661904 0.07958475 -0.028052289 -200.44886 0 1487700 -200.44886 -200.44886 0.31594517 0.24448647 0.55492748 0.14842156 -200.44886 0 1487800 -200.44886 -200.44886 -0.039145502 -0.04440665 0.045555292 -0.11858515 -200.44886 0 1487900 -200.44886 -200.44886 -0.046590227 -0.10391492 -0.048960892 0.013105134 -200.44886 0 1488000 -200.44886 -200.44886 0.00032895011 0.023415609 -0.0085137201 -0.013915039 -200.44886 0 1488100 -200.44886 -200.44886 -0.0001668894 -0.0002298646 -3.6184823e-05 -0.00023461876 -200.44886 0 1488200 -200.44886 -200.44886 -1.4805514e-05 -2.540295e-05 -1.7790611e-06 -1.7234529e-05 -200.44886 0 1488300 -200.44886 -200.44886 1.1849008e-07 -3.1995149e-06 1.525094e-06 2.0298911e-06 -200.44886 0 1488400 -200.44886 -200.44886 -1.8900184e-09 4.9086837e-10 8.6681985e-09 -1.4829122e-08 -200.44886 0 1488425 -200.44886 -200.44886 -2.0250171e-09 2.358881e-09 -1.1301199e-09 -7.3038124e-09 -200.44886 0 Loop time of 11.9582 on 1 procs for 1138 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.446597901 -200.448864853 -200.448864853 Force two-norm initial, final = 0.543178 3.27391e-11 Force max component initial, final = 0.505616 2.95814e-11 Final line search alpha, max atom move = 1 2.95814e-11 Iterations, force evaluations = 1138 2276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.161 | 11.161 | 11.161 | 0.0 | 93.34 Neigh | 0.14677 | 0.14677 | 0.14677 | 0.0 | 1.23 Comm | 0.20027 | 0.20027 | 0.20027 | 0.0 | 1.67 Output | 0.0006969 | 0.0006969 | 0.0006969 | 0.0 | 0.01 Modify | 0.0022945 | 0.0022945 | 0.0022945 | 0.0 | 0.02 Other | | 0.4468 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74910 ave 74910 max 74910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74910 Ave neighs/atom = 645.776 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 : 1488425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488425 -200.37617 -200.37617 24.248611 -47.184215 -15.128196 135.05824 -200.37617 0 1488500 -200.37859 -200.37859 3.0537257 -1.4588546 -1.516074 12.136106 -200.37859 0 1488600 -200.37873 -200.37873 -0.13113762 -0.818687 -1.0251324 1.4504066 -200.37873 0 1488700 -200.37873 -200.37873 0.02634317 0.16117604 0.18974513 -0.27189166 -200.37873 0 1488800 -200.37873 -200.37873 0.0040416651 0.014624197 0.0033459569 -0.005845159 -200.37873 0 1488900 -200.37874 -200.37874 -0.023587999 -0.0020367364 -0.032199917 -0.036527345 -200.37874 0 1489000 -200.37874 -200.37874 3.3556596e-05 3.0687202e-05 4.1682392e-06 6.5814347e-05 -200.37874 0 1489100 -200.37874 -200.37874 -1.8417267e-05 -2.9599349e-05 -4.8274179e-05 2.2621728e-05 -200.37874 0 1489180 -200.37874 -200.37874 -4.585958e-09 5.1790999e-08 -2.4625757e-07 1.807087e-07 -200.37874 0 Loop time of 8.24932 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 = linesearch alpha is zero Energy initial, next-to-last, final = -200.37616649 -200.378735016 -200.378735016 Force two-norm initial, final = 0.592528 7.17382e-09 Force max component initial, final = 0.547253 1.38226e-09 Final line search alpha, max atom move = 0.5 6.9113e-10 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.464 | 7.464 | 7.464 | 0.0 | 90.48 Neigh | 0.30515 | 0.30515 | 0.30515 | 0.0 | 3.70 Comm | 0.13728 | 0.13728 | 0.13728 | 0.0 | 1.66 Output | 0.00043011 | 0.00043011 | 0.00043011 | 0.0 | 0.01 Modify | 0.0015655 | 0.0015655 | 0.0015655 | 0.0 | 0.02 Other | | 0.3409 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9353 ave 9353 max 9353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74830 ave 74830 max 74830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74830 Ave neighs/atom = 645.086 Neighbor list builds = 135 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1489180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489180 -200.30557 -200.30557 24.830837 -52.856293 -11.08771 138.43651 -200.30557 0 1489200 -200.3079 -200.3079 1.8514947 0.92227999 7.3601954 -2.7279913 -200.3079 0 1489300 -200.30817 -200.30817 0.7650075 2.3378525 1.0168307 -1.0596607 -200.30817 0 1489400 -200.30818 -200.30818 -0.1514377 -0.1890838 -0.24284329 -0.022386018 -200.30818 0 1489500 -200.30818 -200.30818 -0.0031317249 -0.029802474 0.075444897 -0.055037598 -200.30818 0 1489600 -200.30818 -200.30818 -0.00019409325 -0.0006738493 -0.00084456718 0.00093613673 -200.30818 0 1489700 -200.30818 -200.30818 -6.0658532e-05 -0.00049331266 0.00029213906 1.9198011e-05 -200.30818 0 1489800 -200.30818 -200.30818 -6.1221371e-07 -1.9305816e-06 -1.7863066e-06 1.880247e-06 -200.30818 0 1489893 -200.30818 -200.30818 5.5763056e-09 2.4898787e-07 -1.9403917e-07 -3.8219783e-08 -200.30818 0 Loop time of 7.62786 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 = -200.305568492 -200.308176398 -200.308176398 Force two-norm initial, final = 0.611776 3.7654e-09 Force max component initial, final = 0.561073 1.00967e-09 Final line search alpha, max atom move = 1 1.00967e-09 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9296 | 6.9296 | 6.9296 | 0.0 | 90.85 Neigh | 0.23532 | 0.23532 | 0.23532 | 0.0 | 3.08 Comm | 0.13284 | 0.13284 | 0.13284 | 0.0 | 1.74 Output | 0.00043201 | 0.00043201 | 0.00043201 | 0.0 | 0.01 Modify | 0.0014462 | 0.0014462 | 0.0014462 | 0.0 | 0.02 Other | | 0.3283 | | | 4.30 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: 74942 ave 74942 max 74942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74942 Ave neighs/atom = 646.052 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 : 1489893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489893 -200.3295 -200.3295 -7.2469546 1.2673947 17.800816 -40.809074 -200.3295 0 1489900 -200.32966 -200.32966 1.371362 3.1676105 -1.4499567 2.3964323 -200.32966 0 1490000 -200.32972 -200.32972 0.085709651 0.96699605 0.64452802 -1.3543951 -200.32972 0 1490100 -200.32973 -200.32973 0.40417775 0.24781097 1.2425883 -0.27786604 -200.32973 0 1490200 -200.32974 -200.32974 -0.49114407 -0.46398854 -0.54159097 -0.46785271 -200.32974 0 1490300 -200.32974 -200.32974 0.20289696 0.11693136 0.3041147 0.18764481 -200.32974 0 1490400 -200.32974 -200.32974 0.076150884 0.12099457 0.13118119 -0.023723114 -200.32974 0 1490500 -200.32974 -200.32974 -0.011653064 0.082291281 -0.0056250037 -0.11162547 -200.32974 0 1490600 -200.32974 -200.32974 0.0083402153 0.11602246 -0.12499866 0.033996839 -200.32974 0 1490700 -200.32974 -200.32974 0.0014608096 0.0063279633 0.012198915 -0.014144449 -200.32974 0 1490800 -200.32974 -200.32974 0.0036292876 0.00082638142 0.0054735329 0.0045879485 -200.32974 0 1490900 -200.32974 -200.32974 -0.00012764875 1.840407e-05 -0.00041547105 1.4120717e-05 -200.32974 0 1491000 -200.32974 -200.32974 1.5160601e-06 7.194835e-06 -5.4558212e-06 2.8091667e-06 -200.32974 0 1491100 -200.32974 -200.32974 9.1791206e-09 1.832533e-08 -2.4774206e-09 1.1689452e-08 -200.32974 0 1491143 -200.32974 -200.32974 -1.7579673e-08 -4.3333905e-08 -7.3100719e-09 -2.0950421e-09 -200.32974 0 Loop time of 13.422 on 1 procs for 1250 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.329502767 -200.329737818 -200.329737818 Force two-norm initial, final = 0.183288 1.80945e-10 Force max component initial, final = 0.165437 1.75661e-10 Final line search alpha, max atom move = 1 1.75661e-10 Iterations, force evaluations = 1250 2500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.192 | 12.192 | 12.192 | 0.0 | 90.84 Neigh | 0.48966 | 0.48966 | 0.48966 | 0.0 | 3.65 Comm | 0.2339 | 0.2339 | 0.2339 | 0.0 | 1.74 Output | 0.01712 | 0.01712 | 0.01712 | 0.0 | 0.13 Modify | 0.010708 | 0.010708 | 0.010708 | 0.0 | 0.08 Other | | 0.4787 | | | 3.57 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: 74974 ave 74974 max 74974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74974 Ave neighs/atom = 646.328 Neighbor list builds = 158 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 : 1491143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491143 -200.26199 -200.26199 23.013369 -55.106637 -4.9736276 129.12037 -200.26199 0 1491200 -200.26413 -200.26413 -3.1658476 -1.6232024 -5.3811902 -2.4931502 -200.26413 0 1491300 -200.26422 -200.26422 0.71293254 0.8293568 1.2636192 0.045821643 -200.26422 0 1491400 -200.26423 -200.26423 0.068327933 0.14177498 0.12275169 -0.059542868 -200.26423 0 1491500 -200.26423 -200.26423 -0.11585105 0.28899384 -0.46591723 -0.17062977 -200.26423 0 1491600 -200.26423 -200.26423 0.018472612 -0.046928929 0.050251544 0.052095219 -200.26423 0 1491700 -200.26423 -200.26423 0.0034050778 0.030630478 -0.0089335203 -0.011481724 -200.26423 0 1491800 -200.26423 -200.26423 -0.001415241 -0.0025216702 -0.00045201423 -0.0012720385 -200.26423 0 1491900 -200.26423 -200.26423 -0.00038634577 -0.00038989959 -0.00023617167 -0.00053296604 -200.26423 0 1492000 -200.26423 -200.26423 3.645346e-05 -2.7448659e-05 0.00014129661 -4.4875721e-06 -200.26423 0 1492100 -200.26423 -200.26423 3.225712e-05 1.4733825e-05 6.7672468e-05 1.4365067e-05 -200.26423 0 1492200 -200.26423 -200.26423 9.9539753e-08 4.5243886e-07 -1.1143298e-07 -4.238662e-08 -200.26423 0 1492300 -200.26423 -200.26423 1.3352644e-07 1.0248153e-07 2.1589091e-07 8.2206879e-08 -200.26423 0 1492328 -200.26423 -200.26423 3.8744435e-08 5.6435441e-08 6.818763e-08 -8.3897666e-09 -200.26423 0 Loop time of 12.4806 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 = -200.261985351 -200.264226842 -200.264226842 Force two-norm initial, final = 0.578135 4.08328e-10 Force max component initial, final = 0.523406 2.7645e-10 Final line search alpha, max atom move = 1 2.7645e-10 Iterations, force evaluations = 1185 2368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.607 | 11.607 | 11.607 | 0.0 | 93.00 Neigh | 0.20475 | 0.20475 | 0.20475 | 0.0 | 1.64 Comm | 0.1828 | 0.1828 | 0.1828 | 0.0 | 1.46 Output | 0.00069213 | 0.00069213 | 0.00069213 | 0.0 | 0.01 Modify | 0.0023806 | 0.0023806 | 0.0023806 | 0.0 | 0.02 Other | | 0.4826 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74894 ave 74894 max 74894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74894 Ave neighs/atom = 645.638 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 : 1492328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492328 -200.20194 -200.20194 21.533273 -53.371982 -2.8231632 120.79496 -200.20194 0 1492400 -200.20379 -200.20379 -0.5228491 -0.3136851 0.38930093 -1.6441631 -200.20379 0 1492500 -200.20383 -200.20383 -3.8670168 -5.4305734 -6.8845801 0.71410306 -200.20383 0 1492600 -200.20385 -200.20385 0.38855713 0.4457066 0.66370214 0.056262647 -200.20385 0 1492700 -200.20385 -200.20385 0.26129053 0.38076814 0.2898574 0.11324605 -200.20385 0 1492800 -200.20385 -200.20385 -0.049584289 -0.00023434089 -0.14823508 -0.00028344728 -200.20385 0 1492900 -200.20385 -200.20385 -0.038138571 -0.067828567 -0.012130103 -0.034457044 -200.20385 0 1493000 -200.20385 -200.20385 -0.021640044 0.033644771 -0.058228648 -0.040336254 -200.20385 0 1493100 -200.20385 -200.20385 -0.0022769801 -0.0098575575 0.0016160723 0.001410545 -200.20385 0 1493200 -200.20385 -200.20385 0.00027429267 -0.0014192181 0.00055633485 0.0016857613 -200.20385 0 1493300 -200.20385 -200.20385 -2.1445173e-05 5.2123666e-05 -3.7392422e-05 -7.9066762e-05 -200.20385 0 1493400 -200.20385 -200.20385 3.5102547e-06 3.4723411e-06 3.3839992e-06 3.6744236e-06 -200.20385 0 1493424 -200.20385 -200.20385 2.9056847e-07 3.0523939e-07 2.8829929e-07 2.7816674e-07 -200.20385 0 Loop time of 11.9163 on 1 procs for 1096 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.201942598 -200.203849958 -200.203849958 Force two-norm initial, final = 0.543457 5.18716e-09 Force max component initial, final = 0.489772 1.26973e-09 Final line search alpha, max atom move = 0.5 6.34864e-10 Iterations, force evaluations = 1096 2192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.871 | 10.871 | 10.871 | 0.0 | 91.22 Neigh | 0.45864 | 0.45864 | 0.45864 | 0.0 | 3.85 Comm | 0.19031 | 0.19031 | 0.19031 | 0.0 | 1.60 Output | 0.00062275 | 0.00062275 | 0.00062275 | 0.0 | 0.01 Modify | 0.0022292 | 0.0022292 | 0.0022292 | 0.0 | 0.02 Other | | 0.394 | | | 3.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74878 ave 74878 max 74878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74878 Ave neighs/atom = 645.5 Neighbor list builds = 180 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1493424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493424 -200.14942 -200.14942 18.59501 -48.740473 -1.5131093 106.03861 -200.14942 0 1493500 -200.15084 -200.15084 -1.2547324 -2.4241958 -2.8611355 1.521134 -200.15084 0 1493600 -200.15088 -200.15088 -0.068250292 -3.3552356 1.6297787 1.520706 -200.15088 0 1493700 -200.15088 -200.15088 -0.11251934 -0.57187666 0.075521207 0.15879744 -200.15088 0 1493800 -200.15088 -200.15088 0.032040378 0.061994123 0.046053365 -0.011926354 -200.15088 0 1493900 -200.15088 -200.15088 -0.0095044718 -0.1637983 0.027787839 0.10749704 -200.15088 0 1494000 -200.15088 -200.15088 0.012173835 -0.0011903349 -0.0042327966 0.041944637 -200.15088 0 1494100 -200.15088 -200.15088 -0.020635329 -0.01994129 -0.037653039 -0.0043116574 -200.15088 0 1494199 -200.15088 -200.15088 -1.1724114e-05 2.0912627e-05 -3.2778379e-05 -2.3306588e-05 -200.15088 0 Loop time of 8.56168 on 1 procs for 775 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.149423257 -200.150883196 -200.150883196 Force two-norm initial, final = 0.480199 6.91868e-07 Force max component initial, final = 0.430036 1.68467e-07 Final line search alpha, max atom move = 0.5 8.42337e-08 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5821 | 7.5821 | 7.5821 | 0.0 | 88.56 Neigh | 0.50368 | 0.50368 | 0.50368 | 0.0 | 5.88 Comm | 0.15179 | 0.15179 | 0.15179 | 0.0 | 1.77 Output | 0.00043273 | 0.00043273 | 0.00043273 | 0.0 | 0.01 Modify | 0.0015695 | 0.0015695 | 0.0015695 | 0.0 | 0.02 Other | | 0.3221 | | | 3.76 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: 74806 ave 74806 max 74806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74806 Ave neighs/atom = 644.879 Neighbor list builds = 168 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1494199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494199 -200.10604 -200.10604 15.760507 -40.767257 -0.63181589 88.680595 -200.10604 0 1494200 -200.10613 -200.10613 -9.6002594 -14.675244 -3.8048835 -10.320651 -200.10613 0 1494300 -200.10703 -200.10703 -0.076019951 0.14055887 0.058685521 -0.42730425 -200.10703 0 1494400 -200.10704 -200.10704 -0.058846322 -0.33583959 0.13428208 0.025018542 -200.10704 0 1494500 -200.10704 -200.10704 0.012990661 -0.098576024 0.048611744 0.088936264 -200.10704 0 1494600 -200.10704 -200.10704 0.013589575 -0.09245978 0.11337211 0.019856398 -200.10704 0 1494700 -200.10704 -200.10704 -0.00049211692 0.036671861 0.010122687 -0.048270898 -200.10704 0 1494800 -200.10704 -200.10704 0.017402997 0.0055273342 0.010467854 0.036213802 -200.10704 0 1494900 -200.10704 -200.10704 0.010925093 0.0092148707 0.0047332285 0.01882718 -200.10704 0 1495000 -200.10704 -200.10704 -0.011509035 -0.0070220459 -0.0084973942 -0.019007665 -200.10704 0 1495100 -200.10704 -200.10704 -0.00038208845 0.00054120827 0.001003944 -0.0026914176 -200.10704 0 1495200 -200.10704 -200.10704 -0.00010412429 -0.00022017135 -0.00011538459 2.3183065e-05 -200.10704 0 1495300 -200.10704 -200.10704 -2.2244248e-06 -6.3713676e-07 -8.2923952e-06 2.2562577e-06 -200.10704 0 1495400 -200.10704 -200.10704 -2.7617707e-09 7.4120935e-08 -4.17859e-08 -4.0620347e-08 -200.10704 0 1495428 -200.10704 -200.10704 1.264967e-09 2.7142917e-09 -2.6672497e-10 1.3473342e-09 -200.10704 0 Loop time of 12.9232 on 1 procs for 1229 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.106037627 -200.107038569 -200.107038569 Force two-norm initial, final = 0.401541 3.16621e-11 Force max component initial, final = 0.359713 1.10138e-11 Final line search alpha, max atom move = 1 1.10138e-11 Iterations, force evaluations = 1229 2458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.085 | 12.085 | 12.085 | 0.0 | 93.51 Neigh | 0.15924 | 0.15924 | 0.15924 | 0.0 | 1.23 Comm | 0.235 | 0.235 | 0.235 | 0.0 | 1.82 Output | 0.00076914 | 0.00076914 | 0.00076914 | 0.0 | 0.01 Modify | 0.0024559 | 0.0024559 | 0.0024559 | 0.0 | 0.02 Other | | 0.4411 | | | 3.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74750 ave 74750 max 74750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74750 Ave neighs/atom = 644.397 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1495428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495428 -200.07297 -200.07297 11.625261 -32.23202 -0.11180872 67.219611 -200.07297 0 1495500 -200.07354 -200.07354 0.46289889 -2.047863 1.1015713 2.3349884 -200.07354 0 1495600 -200.07355 -200.07355 0.8958077 1.743996 0.74636057 0.1970665 -200.07355 0 1495700 -200.07355 -200.07355 0.48247645 0.93099938 0.41662209 0.099807874 -200.07355 0 1495800 -200.07355 -200.07355 0.036430485 0.037701847 0.040150381 0.031439227 -200.07355 0 1495900 -200.07355 -200.07355 0.016694276 -0.029389037 0.051061687 0.028410179 -200.07355 0 1496000 -200.07355 -200.07355 0.0087693985 0.024648436 0.0073776366 -0.0057178775 -200.07355 0 1496100 -200.07355 -200.07355 0.010875288 0.010309515 0.011218164 0.011098186 -200.07355 0 1496200 -200.07355 -200.07355 -0.0012759195 0.0007698063 -0.0019508451 -0.0026467198 -200.07355 0 1496238 -200.07355 -200.07355 0.0013099127 0.0037329238 0.001104738 -0.00090792358 -200.07355 0 Loop time of 8.60005 on 1 procs for 810 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.07296907 -200.073550463 -200.073550463 Force two-norm initial, final = 0.306723 2.14483e-05 Force max component initial, final = 0.272706 1.51483e-05 Final line search alpha, max atom move = 1 1.51483e-05 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8841 | 7.8841 | 7.8841 | 0.0 | 91.67 Neigh | 0.21361 | 0.21361 | 0.21361 | 0.0 | 2.48 Comm | 0.12646 | 0.12646 | 0.12646 | 0.0 | 1.47 Output | 0.00049925 | 0.00049925 | 0.00049925 | 0.0 | 0.01 Modify | 0.0016594 | 0.0016594 | 0.0016594 | 0.0 | 0.02 Other | | 0.3737 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74726 ave 74726 max 74726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74726 Ave neighs/atom = 644.19 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 : 1496238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496238 -200.05101 -200.05101 7.8929791 -21.312288 0.030429986 44.960795 -200.05101 0 1496300 -200.05126 -200.05126 -1.0592869 -0.56602346 -1.7304274 -0.88140985 -200.05126 0 1496400 -200.05127 -200.05127 0.30157672 0.12897726 0.084397161 0.69135574 -200.05127 0 1496500 -200.05127 -200.05127 0.052071705 0.21352686 0.0098578693 -0.067169616 -200.05127 0 1496600 -200.05127 -200.05127 0.086247731 0.057867723 0.20698452 -0.0061090501 -200.05127 0 1496700 -200.05127 -200.05127 -0.011508772 -0.04134395 -0.064392978 0.071210613 -200.05127 0 1496800 -200.05127 -200.05127 -0.043473957 -0.056925787 -0.054030218 -0.019465865 -200.05127 0 1496900 -200.05127 -200.05127 0.018983949 0.019106635 0.017168061 0.020677151 -200.05127 0 1496913 -200.05127 -200.05127 -0.0043078235 -0.0013053328 0.0011008435 -0.012718981 -200.05127 0 Loop time of 7.19439 on 1 procs for 675 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.051007842 -200.051268402 -200.051268402 Force two-norm initial, final = 0.204744 5.30674e-05 Force max component initial, final = 0.182427 5.16037e-05 Final line search alpha, max atom move = 1 5.16037e-05 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6131 | 6.6131 | 6.6131 | 0.0 | 91.92 Neigh | 0.14865 | 0.14865 | 0.14865 | 0.0 | 2.07 Comm | 0.10316 | 0.10316 | 0.10316 | 0.0 | 1.43 Output | 0.0004096 | 0.0004096 | 0.0004096 | 0.0 | 0.01 Modify | 0.0014098 | 0.0014098 | 0.0014098 | 0.0 | 0.02 Other | | 0.3277 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74694 ave 74694 max 74694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74694 Ave neighs/atom = 643.914 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 : 1496913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496913 -200.04063 -200.04063 3.3660929 -10.562433 -0.011640962 20.672353 -200.04063 0 1497000 -200.04069 -200.04069 0.34270559 -0.22035066 0.8592736 0.38919382 -200.04069 0 1497100 -200.04069 -200.04069 0.10575147 0.10260867 0.28418353 -0.069537806 -200.04069 0 1497200 -200.04069 -200.04069 0.044623923 0.042078426 0.013628231 0.078165113 -200.04069 0 1497300 -200.04069 -200.04069 -0.0029253577 -0.0055767019 -0.0025248858 -0.00067448537 -200.04069 0 1497400 -200.04069 -200.04069 0.012102121 0.012578537 0.01046973 0.013258096 -200.04069 0 1497500 -200.04069 -200.04069 -0.0029907428 0.0093319605 -0.0031434882 -0.015160701 -200.04069 0 1497600 -200.04069 -200.04069 0.00051788337 0.0018274006 0.00049641345 -0.00077016393 -200.04069 0 1497658 -200.04069 -200.04069 1.9861909e-06 2.3641408e-05 -1.0761168e-05 -6.9216672e-06 -200.04069 0 Loop time of 7.78329 on 1 procs for 745 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.040632992 -200.040694816 -200.040694816 Force two-norm initial, final = 0.0956645 4.21122e-07 Force max component initial, final = 0.0838838 1.14095e-07 Final line search alpha, max atom move = 1 1.14095e-07 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3238 | 7.3238 | 7.3238 | 0.0 | 94.10 Neigh | 0.055473 | 0.055473 | 0.055473 | 0.0 | 0.71 Comm | 0.1294 | 0.1294 | 0.1294 | 0.0 | 1.66 Output | 0.00042057 | 0.00042057 | 0.00042057 | 0.0 | 0.01 Modify | 0.0015397 | 0.0015397 | 0.0015397 | 0.0 | 0.02 Other | | 0.2727 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9378 ave 9378 max 9378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74662 ave 74662 max 74662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74662 Ave neighs/atom = 643.638 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 : 1497658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497658 -200.04207 -200.04207 -0.38139383 1.4433123 0.093140733 -2.6806346 -200.04207 0 1497700 -200.04207 -200.04207 -0.036753399 0.079457849 0.42100584 -0.61072388 -200.04207 0 1497800 -200.04207 -200.04207 -0.15269308 -0.27630674 -0.13953161 -0.042240892 -200.04207 0 1497900 -200.04207 -200.04207 -0.11463002 -0.076574163 -0.051259211 -0.21605669 -200.04207 0 1498000 -200.04207 -200.04207 0.015108021 -0.11143958 -0.052535237 0.20929888 -200.04207 0 1498100 -200.04207 -200.04207 0.11116525 0.11633207 -0.030457417 0.2476211 -200.04207 0 1498200 -200.04207 -200.04207 0.02311743 0.020646255 0.014106297 0.034599738 -200.04207 0 1498300 -200.04207 -200.04207 0.0021125888 -0.0066525572 0.0031987751 0.0097915484 -200.04207 0 1498400 -200.04207 -200.04207 0.0030599733 0.0023379082 0.0031024113 0.0037396005 -200.04207 0 1498500 -200.04207 -200.04207 -1.600314e-05 0.00035000132 -0.00053191888 0.00013390814 -200.04207 0 1498505 -200.04207 -200.04207 2.5780236e-06 -2.555664e-05 -1.8570799e-05 5.1861509e-05 -200.04207 0 Loop time of 8.77618 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 = -200.042065751 -200.042072568 -200.042072568 Force two-norm initial, final = 0.0135115 4.34334e-07 Force max component initial, final = 0.0108778 2.10452e-07 Final line search alpha, max atom move = 1 2.10452e-07 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2877 | 8.2877 | 8.2877 | 0.0 | 94.43 Neigh | 0.007674 | 0.007674 | 0.007674 | 0.0 | 0.09 Comm | 0.12977 | 0.12977 | 0.12977 | 0.0 | 1.48 Output | 0.00052977 | 0.00052977 | 0.00052977 | 0.0 | 0.01 Modify | 0.0016959 | 0.0016959 | 0.0016959 | 0.0 | 0.02 Other | | 0.3488 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74642 ave 74642 max 74642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74642 Ave neighs/atom = 643.466 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 : 1498505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498505 -200.05528 -200.05528 -4.7038265 12.459114 0.065179783 -26.635773 -200.05528 0 1498600 -200.05537 -200.05537 0.089895704 -0.18847338 -0.1142976 0.57245809 -200.05537 0 1498700 -200.05537 -200.05537 -0.10263725 0.05317245 -0.10235952 -0.25872469 -200.05537 0 1498800 -200.05537 -200.05537 -0.15848947 -0.99707146 0.46425602 0.057347023 -200.05537 0 1498900 -200.05537 -200.05537 0.014806689 0.03650468 0.035032032 -0.027116645 -200.05537 0 1499000 -200.05537 -200.05537 -0.0053522228 -0.009125331 0.007734748 -0.014666085 -200.05537 0 1499100 -200.05537 -200.05537 0.042227928 0.038897676 0.048737325 0.039048783 -200.05537 0 1499200 -200.05537 -200.05537 0.0012698745 -0.00042964259 -0.0010183127 0.0052575787 -200.05537 0 1499300 -200.05537 -200.05537 -0.0026487163 -0.0010600681 -0.002649501 -0.0042365798 -200.05537 0 1499400 -200.05537 -200.05537 -0.00022222756 -0.00020201087 -0.00073213874 0.00026746692 -200.05537 0 1499500 -200.05537 -200.05537 -3.6369699e-05 -2.1114308e-05 -5.7729247e-05 -3.0265542e-05 -200.05537 0 1499600 -200.05537 -200.05537 4.0355693e-07 4.6558344e-06 1.2394673e-06 -4.6846309e-06 -200.05537 0 1499700 -200.05537 -200.05537 -4.1876714e-09 -3.4323554e-08 2.7900819e-08 -6.1402795e-09 -200.05537 0 1499800 -200.05537 -200.05537 -5.427712e-11 4.7531164e-10 -1.3759774e-10 -5.0054527e-10 -200.05537 0 1499829 -200.05537 -200.05537 2.1979977e-10 -2.1503371e-10 5.4117216e-10 3.3326087e-10 -200.05537 0 Loop time of 13.8112 on 1 procs for 1324 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.05527684 -200.055372162 -200.055372162 Force two-norm initial, final = 0.121057 2.97848e-12 Force max component initial, final = 0.108086 2.19596e-12 Final line search alpha, max atom move = 1 2.19596e-12 Iterations, force evaluations = 1324 2648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.958 | 12.958 | 12.958 | 0.0 | 93.83 Neigh | 0.071084 | 0.071084 | 0.071084 | 0.0 | 0.51 Comm | 0.22285 | 0.22285 | 0.22285 | 0.0 | 1.61 Output | 0.00075507 | 0.00075507 | 0.00075507 | 0.0 | 0.01 Modify | 0.0026789 | 0.0026789 | 0.0026789 | 0.0 | 0.02 Other | | 0.5554 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74690 ave 74690 max 74690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74690 Ave neighs/atom = 643.879 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1499829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499829 -200.07998 -200.07998 -8.5960195 23.518181 0.065913134 -49.372153 -200.07998 0 1499900 -200.08029 -200.08029 0.01193399 0.0055527447 0.028338739 0.0019104867 -200.08029 0 1500000 -200.0803 -200.0803 -0.15423323 -0.50370399 -0.20196188 0.24296617 -200.0803 0 1500100 -200.0803 -200.0803 -0.021400605 0.0054622837 -0.039544904 -0.030119193 -200.0803 0 1500200 -200.0803 -200.0803 -0.0060553752 -0.0053067085 -0.015008917 0.0021494998 -200.0803 0 1500300 -200.0803 -200.0803 0.037368641 0.042667297 -0.0013537285 0.070792355 -200.0803 0 1500400 -200.0803 -200.0803 0.016999924 0.025415876 0.017841924 0.0077419724 -200.0803 0 1500500 -200.0803 -200.0803 -0.0034890967 -0.015441978 -0.010159008 0.015133696 -200.0803 0 1500600 -200.0803 -200.0803 0.00024232279 0.00079397583 0.0044278866 -0.0044948941 -200.0803 0 1500700 -200.0803 -200.0803 -0.0011386589 0.0012292765 -0.00074731299 -0.0038979401 -200.0803 0 1500800 -200.0803 -200.0803 -0.0013527402 -0.00054335032 -0.00012958169 -0.0033852887 -200.0803 0 1500900 -200.0803 -200.0803 -0.003277149 -0.0038072811 -0.0030438201 -0.0029803458 -200.0803 0 1500970 -200.0803 -200.0803 -1.6654332e-07 -1.4076106e-06 3.5751575e-06 -2.6671769e-06 -200.0803 0 Loop time of 12.0085 on 1 procs for 1141 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.079979608 -200.080298872 -200.080298872 Force two-norm initial, final = 0.224989 5.83246e-07 Force max component initial, final = 0.200337 1.1481e-07 Final line search alpha, max atom move = 0.5 5.74052e-08 Iterations, force evaluations = 1141 2282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.234 | 11.234 | 11.234 | 0.0 | 93.55 Neigh | 0.1413 | 0.1413 | 0.1413 | 0.0 | 1.18 Comm | 0.16642 | 0.16642 | 0.16642 | 0.0 | 1.39 Output | 0.00062799 | 0.00062799 | 0.00062799 | 0.0 | 0.01 Modify | 0.0023148 | 0.0023148 | 0.0023148 | 0.0 | 0.02 Other | | 0.4636 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74722 ave 74722 max 74722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74722 Ave neighs/atom = 644.155 Neighbor list builds = 52 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1500970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500970 -200.11563 -200.11563 -12.473117 32.743013 0.19071376 -70.353078 -200.11563 0 1501000 -200.11617 -200.11617 -0.45742944 -0.44331428 1.8786193 -2.8075934 -200.11617 0 1501100 -200.11628 -200.11628 0.74289731 2.0936132 0.39693766 -0.26185893 -200.11628 0 1501200 -200.11628 -200.11628 -0.055624937 -0.022812824 -0.16944702 0.025385035 -200.11628 0 1501300 -200.11628 -200.11628 -0.16350761 -0.2072331 -0.058473376 -0.22481635 -200.11628 0 1501400 -200.11628 -200.11628 -0.041504981 -0.07369192 0.03029869 -0.081121714 -200.11628 0 1501500 -200.11628 -200.11628 -0.025690639 -0.040080568 -0.00053731312 -0.036454035 -200.11628 0 1501600 -200.11628 -200.11628 0.017103604 -0.018699445 0.042761373 0.027248886 -200.11628 0 1501700 -200.11628 -200.11628 0.0028575771 -0.010249521 -0.00038304848 0.0192053 -200.11628 0 1501779 -200.11628 -200.11628 0.0014017647 0.00084438182 -0.00076198561 0.004122898 -200.11628 0 Loop time of 8.65137 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 = -200.115627716 -200.116283241 -200.116283241 Force two-norm initial, final = 0.319274 1.93161e-05 Force max component initial, final = 0.285447 1.67295e-05 Final line search alpha, max atom move = 1 1.67295e-05 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9712 | 7.9712 | 7.9712 | 0.0 | 92.14 Neigh | 0.22546 | 0.22546 | 0.22546 | 0.0 | 2.61 Comm | 0.12785 | 0.12785 | 0.12785 | 0.0 | 1.48 Output | 0.00051785 | 0.00051785 | 0.00051785 | 0.0 | 0.01 Modify | 0.0016861 | 0.0016861 | 0.0016861 | 0.0 | 0.02 Other | | 0.3246 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74802 ave 74802 max 74802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74802 Ave neighs/atom = 644.845 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 : 1501779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501779 -200.16132 -200.16132 -15.596881 41.238447 0.94696191 -88.976051 -200.16132 0 1501800 -200.1622 -200.1622 -5.7980781 -3.922687 -4.1421972 -9.3293502 -200.1622 0 1501900 -200.16236 -200.16236 -1.3217978 4.7508761 -4.8024075 -3.9138619 -200.16236 0 1502000 -200.16239 -200.16239 -0.13498145 -1.0572324 0.27637718 0.37591086 -200.16239 0 1502100 -200.16239 -200.16239 -0.06222072 -0.42077864 0.16899394 0.065122542 -200.16239 0 1502200 -200.16239 -200.16239 0.074648116 0.17052551 -0.10292272 0.15634156 -200.16239 0 1502300 -200.16239 -200.16239 -0.0061720462 -0.0051419121 -0.0007942242 -0.012580002 -200.16239 0 1502400 -200.16239 -200.16239 0.00058680098 0.00039375039 -0.00068068909 0.0020473416 -200.16239 0 1502485 -200.16239 -200.16239 1.3691988e-07 7.946986e-06 -6.5562545e-06 -9.7997186e-07 -200.16239 0 Loop time of 7.84907 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.161323356 -200.162392461 -200.162392461 Force two-norm initial, final = 0.403501 2.00154e-07 Force max component initial, final = 0.360956 3.84506e-08 Final line search alpha, max atom move = 0.5 1.92253e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9644 | 6.9644 | 6.9644 | 0.0 | 88.73 Neigh | 0.42292 | 0.42292 | 0.42292 | 0.0 | 5.39 Comm | 0.17631 | 0.17631 | 0.17631 | 0.0 | 2.25 Output | 0.00041103 | 0.00041103 | 0.00041103 | 0.0 | 0.01 Modify | 0.0014555 | 0.0014555 | 0.0014555 | 0.0 | 0.02 Other | | 0.2836 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74862 ave 74862 max 74862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74862 Ave neighs/atom = 645.362 Neighbor list builds = 154 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1502485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502485 -200.21577 -200.21577 -18.375224 47.642612 1.8324742 -104.60076 -200.21577 0 1502500 -200.21699 -200.21699 -6.8786354 18.163539 -9.3578546 -29.44159 -200.21699 0 1502600 -200.21726 -200.21726 -0.011730911 -0.5929125 -0.41921821 0.97693798 -200.21726 0 1502700 -200.21727 -200.21727 -0.062013268 -0.25400894 0.5906692 -0.52270007 -200.21727 0 1502800 -200.21728 -200.21728 -0.27725809 0.10787932 -0.35543309 -0.58422048 -200.21728 0 1502900 -200.21728 -200.21728 0.043921746 0.070333479 0.0060605795 0.055371178 -200.21728 0 1503000 -200.21728 -200.21728 -0.0017328907 -0.050348225 0.0061582292 0.038991324 -200.21728 0 1503100 -200.21728 -200.21728 0.0028030511 0.019344134 -0.037418485 0.026483505 -200.21728 0 1503200 -200.21728 -200.21728 -0.0098411599 -0.0072537341 -0.005543039 -0.016726707 -200.21728 0 1503300 -200.21728 -200.21728 -0.0046340632 -0.017723265 0.0059060349 -0.0020849592 -200.21728 0 1503400 -200.21728 -200.21728 -0.00076032414 -0.0036005295 0.0015083467 -0.00018878956 -200.21728 0 1503500 -200.21728 -200.21728 -2.6033866e-05 -0.0025216476 0.00042621229 0.0020173337 -200.21728 0 1503600 -200.21728 -200.21728 -0.00024790059 -0.00046809234 -3.5370907e-05 -0.00024023851 -200.21728 0 1503619 -200.21728 -200.21728 -2.0634166e-07 -1.8600215e-07 -5.6620386e-07 1.3318101e-07 -200.21728 0 Loop time of 12.0684 on 1 procs for 1134 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.215769778 -200.217275683 -200.217275683 Force two-norm initial, final = 0.472972 3.0098e-08 Force max component initial, final = 0.42427 6.1024e-09 Final line search alpha, max atom move = 0.5 3.0512e-09 Iterations, force evaluations = 1134 2268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.183 | 11.183 | 11.183 | 0.0 | 92.66 Neigh | 0.22406 | 0.22406 | 0.22406 | 0.0 | 1.86 Comm | 0.187 | 0.187 | 0.187 | 0.0 | 1.55 Output | 0.00072002 | 0.00072002 | 0.00072002 | 0.0 | 0.01 Modify | 0.0022559 | 0.0022559 | 0.0022559 | 0.0 | 0.02 Other | | 0.4714 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74894 ave 74894 max 74894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74894 Ave neighs/atom = 645.638 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 : 1503619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503619 -200.27718 -200.27718 -20.772526 51.164014 3.2789827 -116.76057 -200.27718 0 1503700 -200.27903 -200.27903 0.2107651 -1.0281398 1.4848261 0.17560892 -200.27903 0 1503800 -200.27909 -200.27909 -1.023572 -1.6568355 0.31288643 -1.726767 -200.27909 0 1503900 -200.27909 -200.27909 -0.23313203 -0.74471938 -0.7273893 0.77271257 -200.27909 0 1504000 -200.27909 -200.27909 -0.022648387 -0.020540053 -0.04176281 -0.0056422984 -200.27909 0 1504100 -200.27909 -200.27909 0.096850281 0.08106959 0.10563706 0.10384419 -200.27909 0 1504200 -200.27909 -200.27909 0.0035591412 0.004610075 0.0041278312 0.0019395175 -200.27909 0 1504300 -200.27909 -200.27909 0.00014157508 0.00025577738 0.00020079653 -3.1848674e-05 -200.27909 0 1504400 -200.27909 -200.27909 -4.2657267e-05 -4.8593844e-05 1.2981977e-05 -9.2359933e-05 -200.27909 0 1504500 -200.27909 -200.27909 -8.9040136e-07 -3.8776015e-08 -2.7391176e-06 1.0668949e-07 -200.27909 0 1504600 -200.27909 -200.27909 1.3577586e-08 4.1014211e-08 2.6208147e-09 -2.9022676e-09 -200.27909 0 1504700 -200.27909 -200.27909 -1.511151e-09 -4.5922754e-09 -1.6920169e-09 1.7508392e-09 -200.27909 0 1504775 -200.27909 -200.27909 1.3950228e-09 1.9450823e-09 1.1900225e-09 1.0499635e-09 -200.27909 0 Loop time of 12.3928 on 1 procs for 1156 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.277179797 -200.27908963 -200.27908963 Force two-norm initial, final = 0.524692 1.11162e-11 Force max component initial, final = 0.473494 7.88397e-12 Final line search alpha, max atom move = 1 7.88397e-12 Iterations, force evaluations = 1156 2311 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.335 | 11.335 | 11.335 | 0.0 | 91.46 Neigh | 0.38765 | 0.38765 | 0.38765 | 0.0 | 3.13 Comm | 0.2029 | 0.2029 | 0.2029 | 0.0 | 1.64 Output | 0.00063515 | 0.00063515 | 0.00063515 | 0.0 | 0.01 Modify | 0.0023971 | 0.0023971 | 0.0023971 | 0.0 | 0.02 Other | | 0.4646 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74910 ave 74910 max 74910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74910 Ave neighs/atom = 645.776 Neighbor list builds = 124 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1504775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504775 -200.34322 -200.34322 -22.041055 51.942793 5.1775123 -123.24347 -200.34322 0 1504800 -200.34513 -200.34513 5.8971325 2.1413479 25.673481 -10.123431 -200.34513 0 1504900 -200.34538 -200.34538 -0.40928609 -2.4199392 1.0378778 0.15420308 -200.34538 0 1505000 -200.34541 -200.34541 0.56802486 -0.19093269 1.1644453 0.73056197 -200.34541 0 1505100 -200.34541 -200.34541 -0.46229187 -0.12421228 -1.0830498 -0.1796135 -200.34541 0 1505200 -200.34542 -200.34542 -0.02975813 -0.053612358 0.0063719316 -0.042033963 -200.34542 0 1505300 -200.34542 -200.34542 0.12659769 0.14961886 -0.12605026 0.35622447 -200.34542 0 1505400 -200.34542 -200.34542 0.00023601367 0.0065747223 6.9852643e-05 -0.005936534 -200.34542 0 1505500 -200.34542 -200.34542 0.00072956747 0.001239072 8.3706019e-06 0.00094125983 -200.34542 0 1505600 -200.34542 -200.34542 0.00013809438 0.00068206402 -0.00058096225 0.00031318138 -200.34542 0 1505700 -200.34542 -200.34542 -0.00038628938 -0.00040421394 -0.00073926145 -1.5392768e-05 -200.34542 0 1505737 -200.34542 -200.34542 0.00060796721 0.0010150869 0.00061107448 0.00019774024 -200.34542 0 Loop time of 10.5711 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 = -200.34322137 -200.345417748 -200.345417748 Force two-norm initial, final = 0.550838 5.29602e-06 Force max component initial, final = 0.499673 4.11338e-06 Final line search alpha, max atom move = 1 4.11338e-06 Iterations, force evaluations = 962 1923 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4197 | 9.4197 | 9.4197 | 0.0 | 89.11 Neigh | 0.49585 | 0.49585 | 0.49585 | 0.0 | 4.69 Comm | 0.19574 | 0.19574 | 0.19574 | 0.0 | 1.85 Output | 0.00058103 | 0.00058103 | 0.00058103 | 0.0 | 0.01 Modify | 0.001956 | 0.001956 | 0.001956 | 0.0 | 0.02 Other | | 0.4573 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74774 ave 74774 max 74774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74774 Ave neighs/atom = 644.603 Neighbor list builds = 164 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 : 1505737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505737 -200.41094 -200.41094 -22.170677 49.346438 8.2510789 -124.10955 -200.41094 0 1505800 -200.41313 -200.41313 -2.7725674 -8.7502545 -6.312465 6.7450173 -200.41313 0 1505900 -200.41323 -200.41323 -0.71343283 -1.1129039 0.021526923 -1.0489215 -200.41323 0 1506000 -200.41323 -200.41323 -0.12929553 -0.13433853 -0.062159463 -0.19138859 -200.41323 0 1506100 -200.41324 -200.41324 0.033541875 -0.24542045 -0.04546759 0.39151367 -200.41324 0 1506200 -200.41324 -200.41324 -0.0068639183 0.0094988195 0.039884229 -0.069974803 -200.41324 0 1506300 -200.41324 -200.41324 0.085783456 0.11425446 0.082747768 0.060348144 -200.41324 0 1506400 -200.41324 -200.41324 -0.0055613887 0.031853722 0.0058931257 -0.054431014 -200.41324 0 1506500 -200.41324 -200.41324 -0.0089274348 -0.010670931 -0.011683522 -0.0044278506 -200.41324 0 1506600 -200.41324 -200.41324 -0.00077846953 -0.0011558015 -0.0012857126 0.00010610546 -200.41324 0 1506700 -200.41324 -200.41324 -1.2377535e-06 -3.6879184e-06 2.2156005e-06 -2.2409424e-06 -200.41324 0 1506800 -200.41324 -200.41324 9.6830997e-08 -1.0428883e-07 1.6488865e-07 2.2989317e-07 -200.41324 0 1506855 -200.41324 -200.41324 -1.0971227e-08 -4.0729511e-08 -1.5626324e-08 2.3442156e-08 -200.41324 0 Loop time of 11.8793 on 1 procs for 1118 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.410942357 -200.413236269 -200.413236269 Force two-norm initial, final = 0.55088 2.01291e-10 Force max component initial, final = 0.503065 1.65007e-10 Final line search alpha, max atom move = 1 1.65007e-10 Iterations, force evaluations = 1118 2236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.995 | 10.995 | 10.995 | 0.0 | 92.56 Neigh | 0.23027 | 0.23027 | 0.23027 | 0.0 | 1.94 Comm | 0.16773 | 0.16773 | 0.16773 | 0.0 | 1.41 Output | 0.00067496 | 0.00067496 | 0.00067496 | 0.0 | 0.01 Modify | 0.0023174 | 0.0023174 | 0.0023174 | 0.0 | 0.02 Other | | 0.483 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9353 ave 9353 max 9353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74822 ave 74822 max 74822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74822 Ave neighs/atom = 645.017 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 : 1506855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506855 -200.47681 -200.47681 -21.328626 42.968454 11.749616 -118.70395 -200.47681 0 1506900 -200.4788 -200.4788 3.124098 -1.9875658 12.20026 -0.84040013 -200.4788 0 1507000 -200.47896 -200.47896 -0.13328177 -0.91219645 -0.36465677 0.87700792 -200.47896 0 1507100 -200.47897 -200.47897 0.19531676 0.46251137 -0.2928879 0.41632679 -200.47897 0 1507200 -200.47897 -200.47897 -0.032443634 -0.046723311 -0.088167122 0.037559532 -200.47897 0 1507300 -200.47897 -200.47897 0.0035918489 -0.0030326123 0.021349612 -0.0075414527 -200.47897 0 1507400 -200.47897 -200.47897 0.00023673867 -0.00067426331 0.0007166975 0.00066778182 -200.47897 0 1507403 -200.47897 -200.47897 -0.00033498169 -1.3677325e-06 -0.00050501742 -0.00049855993 -200.47897 0 Loop time of 6.10025 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 = -200.476814257 -200.478973048 -200.478973048 Force two-norm initial, final = 0.522143 3.12004e-06 Force max component initial, final = 0.481043 2.04619e-06 Final line search alpha, max atom move = 1 2.04619e-06 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4388 | 5.4388 | 5.4388 | 0.0 | 89.16 Neigh | 0.31801 | 0.31801 | 0.31801 | 0.0 | 5.21 Comm | 0.073577 | 0.073577 | 0.073577 | 0.0 | 1.21 Output | 0.00035501 | 0.00035501 | 0.00035501 | 0.0 | 0.01 Modify | 0.0011845 | 0.0011845 | 0.0011845 | 0.0 | 0.02 Other | | 0.2683 | | | 4.40 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: 74842 ave 74842 max 74842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74842 Ave neighs/atom = 645.19 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 : 1507403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1507403 -200.53688 -200.53688 -19.195591 33.080429 16.029591 -106.69679 -200.53688 0 1507500 -200.53858 -200.53858 4.3122893 1.6529702 3.0374091 8.2464887 -200.53858 0 1507600 -200.53865 -200.53865 -3.5212785 -3.5079861 -3.0308449 -4.0250046 -200.53865 0 1507700 -200.53867 -200.53867 -0.36887823 0.21766862 -0.24115559 -1.0831477 -200.53867 0 1507800 -200.53867 -200.53867 -0.14728591 -0.13362781 -0.23073701 -0.077492916 -200.53867 0 1507900 -200.53867 -200.53867 -0.098431873 0.063526523 -0.12970857 -0.22911357 -200.53867 0 1508000 -200.53867 -200.53867 -0.11693795 0.025167809 -0.202543 -0.17343866 -200.53867 0 1508100 -200.53867 -200.53867 -0.052027846 -0.065289986 0.00809425 -0.098887802 -200.53867 0 1508200 -200.53867 -200.53867 0.017449312 0.066239757 -0.11748669 0.10359487 -200.53867 0 1508300 -200.53867 -200.53867 0.015621592 0.018092928 0.015105232 0.013666617 -200.53867 0 1508400 -200.53867 -200.53867 -0.0017378803 -0.0022340604 -0.00013647578 -0.0028431047 -200.53867 0 1508500 -200.53867 -200.53867 -0.00018623757 -0.0001238876 -0.00011381645 -0.00032100867 -200.53867 0 1508600 -200.53867 -200.53867 2.9577252e-06 -1.2303534e-05 -3.1546747e-06 2.4331384e-05 -200.53867 0 1508700 -200.53867 -200.53867 2.5774812e-06 4.9628785e-06 5.2066794e-06 -2.4371145e-06 -200.53867 0 1508800 -200.53867 -200.53867 -2.6947131e-08 -2.8275182e-08 -3.6320098e-08 -1.6246114e-08 -200.53867 0 1508900 -200.53867 -200.53867 1.3772913e-10 2.4264451e-10 2.7725955e-10 -1.0671667e-10 -200.53867 0 1509000 -200.53867 -200.53867 2.9477756e-10 1.2417629e-10 3.6561449e-10 3.9454191e-10 -200.53867 0 1509019 -200.53867 -200.53867 -2.1588257e-10 2.0002793e-10 -1.0837918e-09 2.361162e-10 -200.53867 0 Loop time of 17.9159 on 1 procs for 1616 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.536881575 -200.538673742 -200.538673742 Force two-norm initial, final = 0.464937 4.65024e-12 Force max component initial, final = 0.432291 4.39021e-12 Final line search alpha, max atom move = 1 4.39021e-12 Iterations, force evaluations = 1616 3231 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.77 | 15.77 | 15.77 | 0.0 | 88.02 Neigh | 1.084 | 1.084 | 1.084 | 0.0 | 6.05 Comm | 0.33589 | 0.33589 | 0.33589 | 0.0 | 1.87 Output | 0.00095248 | 0.00095248 | 0.00095248 | 0.0 | 0.01 Modify | 0.01968 | 0.01968 | 0.01968 | 0.0 | 0.11 Other | | 0.7051 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74878 ave 74878 max 74878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74878 Ave neighs/atom = 645.5 Neighbor list builds = 336 Dangerous builds = 242 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1509019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509019 -200.58717 -200.58717 -16.229725 19.133593 20.544073 -88.366841 -200.58717 0 1509100 -200.58837 -200.58837 1.1402841 -0.5940259 0.76006044 3.2548179 -200.58837 0 1509200 -200.58841 -200.58841 -0.37153778 -0.3386112 -0.50502571 -0.27097642 -200.58841 0 1509300 -200.58841 -200.58841 -0.0015010987 -0.25013004 -0.26620157 0.51182831 -200.58841 0 1509400 -200.58842 -200.58842 -0.12552181 -0.28793155 0.17951573 -0.26814959 -200.58842 0 1509500 -200.58842 -200.58842 0.39208158 0.22573933 0.47315556 0.47734985 -200.58842 0 1509600 -200.58842 -200.58842 0.019018296 -0.028497077 0.057469709 0.028082258 -200.58842 0 1509700 -200.58842 -200.58842 0.016031428 0.025865147 0.0072089525 0.015020184 -200.58842 0 1509800 -200.58842 -200.58842 0.0066705263 0.0062984337 0.0062630788 0.0074500663 -200.58842 0 1509900 -200.58842 -200.58842 3.0620008e-06 1.7125679e-05 -9.2947878e-06 1.3551111e-06 -200.58842 0 1509954 -200.58842 -200.58842 1.8508289e-06 2.3765635e-06 2.8067796e-06 3.6914351e-07 -200.58842 0 Loop time of 10.0206 on 1 procs for 935 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.587170073 -200.588418919 -200.588418919 Force two-norm initial, final = 0.382123 1.53129e-08 Force max component initial, final = 0.357957 1.13674e-08 Final line search alpha, max atom move = 1 1.13674e-08 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1073 | 9.1073 | 9.1073 | 0.0 | 90.89 Neigh | 0.26458 | 0.26458 | 0.26458 | 0.0 | 2.64 Comm | 0.21486 | 0.21486 | 0.21486 | 0.0 | 2.14 Output | 0.00051904 | 0.00051904 | 0.00051904 | 0.0 | 0.01 Modify | 0.0019138 | 0.0019138 | 0.0019138 | 0.0 | 0.02 Other | | 0.4314 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74874 ave 74874 max 74874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74874 Ave neighs/atom = 645.466 Neighbor list builds = 82 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 : 1509954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509954 -200.62417 -200.62417 -11.981502 3.0272059 25.651082 -64.622795 -200.62417 0 1510000 -200.62474 -200.62474 0.72547137 -3.6288706 -3.9566518 9.7619366 -200.62474 0 1510100 -200.62483 -200.62483 -1.300341 -3.0830779 -0.9717947 0.15384951 -200.62483 0 1510200 -200.62485 -200.62485 -1.0406461 -1.3083276 0.084068495 -1.8976793 -200.62485 0 1510300 -200.62485 -200.62485 0.11346307 -0.059777919 -0.20918644 0.60935357 -200.62485 0 1510400 -200.62485 -200.62485 -0.17101019 0.10040981 -0.097740371 -0.51570003 -200.62485 0 1510500 -200.62485 -200.62485 0.012388054 0.025699289 -0.0071175329 0.018582405 -200.62485 0 1510600 -200.62485 -200.62485 0.00026906029 0.00053253116 -0.00052303169 0.0007976814 -200.62485 0 1510700 -200.62485 -200.62485 2.9825619e-07 0.0001428406 0.00012170034 -0.00026364617 -200.62485 0 1510800 -200.62485 -200.62485 2.9641745e-09 3.2355725e-09 -6.714823e-09 1.2371774e-08 -200.62485 0 1510900 -200.62485 -200.62485 -1.1884813e-10 -1.1731481e-09 4.4836727e-10 3.6823643e-10 -200.62485 0 1510905 -200.62485 -200.62485 -5.1464268e-10 -1.230389e-11 -9.0348786e-10 -6.281363e-10 -200.62485 0 Loop time of 10.8054 on 1 procs for 951 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.624173988 -200.624854799 -200.624854799 Force two-norm initial, final = 0.286594 6.6394e-12 Force max component initial, final = 0.261735 3.65849e-12 Final line search alpha, max atom move = 1 3.65849e-12 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.426 | 9.426 | 9.426 | 0.0 | 87.23 Neigh | 0.78605 | 0.78605 | 0.78605 | 0.0 | 7.27 Comm | 0.16924 | 0.16924 | 0.16924 | 0.0 | 1.57 Output | 0.00060368 | 0.00060368 | 0.00060368 | 0.0 | 0.01 Modify | 0.0019615 | 0.0019615 | 0.0019615 | 0.0 | 0.02 Other | | 0.4215 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74874 ave 74874 max 74874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74874 Ave neighs/atom = 645.466 Neighbor list builds = 283 Dangerous builds = 192 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1510905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510905 -200.64561 -200.64561 -6.7622034 -14.132322 30.640336 -36.794624 -200.64561 0 1511000 -200.64585 -200.64585 0.20049468 -0.40816878 -0.071266572 1.0809194 -200.64585 0 1511100 -200.64585 -200.64585 0.010561367 0.40583618 -0.26785176 -0.10630031 -200.64585 0 1511200 -200.64585 -200.64585 -0.35901117 -0.44150038 -0.34087121 -0.29466191 -200.64585 0 1511300 -200.64585 -200.64585 0.016296684 0.0082522643 0.029826903 0.010810883 -200.64585 0 1511400 -200.64585 -200.64585 0.032335998 -0.022106049 0.02427123 0.094842813 -200.64585 0 1511500 -200.64585 -200.64585 0.0060790493 0.020868855 -0.005097412 0.0024657049 -200.64585 0 1511600 -200.64585 -200.64585 0.0022999968 0.0062077475 0.0018089993 -0.0011167565 -200.64585 0 1511700 -200.64585 -200.64585 4.4141264e-05 -4.9119427e-05 0.00014683124 3.4711983e-05 -200.64585 0 1511800 -200.64585 -200.64585 1.085119e-07 7.8377048e-08 1.5200436e-07 9.5154296e-08 -200.64585 0 1511834 -200.64585 -200.64585 2.931173e-08 3.0707952e-08 4.5301636e-08 1.1925601e-08 -200.64585 0 Loop time of 9.77193 on 1 procs for 929 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.645611679 -200.645853107 -200.645853107 Force two-norm initial, final = 0.204445 2.27975e-10 Force max component initial, final = 0.149009 1.83419e-10 Final line search alpha, max atom move = 1 1.83419e-10 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0988 | 9.0988 | 9.0988 | 0.0 | 93.11 Neigh | 0.1079 | 0.1079 | 0.1079 | 0.0 | 1.10 Comm | 0.13385 | 0.13385 | 0.13385 | 0.0 | 1.37 Output | 0.00050187 | 0.00050187 | 0.00050187 | 0.0 | 0.01 Modify | 0.0018792 | 0.0018792 | 0.0018792 | 0.0 | 0.02 Other | | 0.429 | | | 4.39 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: 74830 ave 74830 max 74830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74830 Ave neighs/atom = 645.086 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 : 1511834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511834 -200.65087 -200.65087 -1.4206323 -30.855916 34.771232 -8.1772123 -200.65087 0 1511900 -200.65092 -200.65092 -0.30498934 -0.61058989 -0.099818767 -0.20455938 -200.65092 0 1512000 -200.65092 -200.65092 0.021658217 -0.0033550648 0.021974427 0.046355287 -200.65092 0 1512100 -200.65092 -200.65092 -0.030069711 -0.041577608 0.0023292603 -0.050960786 -200.65092 0 1512200 -200.65092 -200.65092 0.20315313 0.12359001 0.25501132 0.23085805 -200.65092 0 1512300 -200.65092 -200.65092 -0.00010692229 0.00078637033 0.0049524179 -0.0060595551 -200.65092 0 1512400 -200.65092 -200.65092 2.2175112e-05 -0.00034534059 -7.2039392e-05 0.00048390532 -200.65092 0 1512428 -200.65092 -200.65092 -0.00022977463 -0.00026767425 -0.00017084151 -0.00025080812 -200.65092 0 Loop time of 6.23528 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 = -200.650871493 -200.650920035 -200.650920035 Force two-norm initial, final = 0.191374 2.23262e-06 Force max component initial, final = 0.140806 1.08414e-06 Final line search alpha, max atom move = 1 1.08414e-06 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8389 | 5.8389 | 5.8389 | 0.0 | 93.64 Neigh | 0.035429 | 0.035429 | 0.035429 | 0.0 | 0.57 Comm | 0.088356 | 0.088356 | 0.088356 | 0.0 | 1.42 Output | 0.00035501 | 0.00035501 | 0.00035501 | 0.0 | 0.01 Modify | 0.001215 | 0.001215 | 0.001215 | 0.0 | 0.02 Other | | 0.271 | | | 4.35 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: 74890 ave 74890 max 74890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74890 Ave neighs/atom = 645.603 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 : 1512428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512428 -200.64123 -200.64123 3.1537903 -45.550789 37.461251 17.550909 -200.64123 0 1512500 -200.64133 -200.64133 -0.087276877 0.38645605 -0.10271146 -0.54557522 -200.64133 0 1512600 -200.64133 -200.64133 -0.22588376 -0.017131269 -0.48891729 -0.17160273 -200.64133 0 1512700 -200.64133 -200.64133 0.31243042 0.41849414 0.34215293 0.17664419 -200.64133 0 1512800 -200.64133 -200.64133 -0.073159397 -0.076556333 -0.049463765 -0.093458092 -200.64133 0 1512900 -200.64133 -200.64133 0.0017925245 0.0037502052 0.002980734 -0.0013533657 -200.64133 0 1513000 -200.64133 -200.64133 -0.0056665608 -0.020746805 -0.013387417 0.017134539 -200.64133 0 1513100 -200.64133 -200.64133 0.00031557869 0.00026718955 0.00037743129 0.00030211522 -200.64133 0 1513175 -200.64133 -200.64133 -1.6446943e-08 -3.7541728e-07 1.1633222e-09 3.2491313e-07 -200.64133 0 Loop time of 7.86279 on 1 procs for 747 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.641231658 -200.641334108 -200.641334108 Force two-norm initial, final = 0.24964 1.2168e-07 Force max component initial, final = 0.184456 2.65819e-08 Final line search alpha, max atom move = 0.5 1.3291e-08 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3309 | 7.3309 | 7.3309 | 0.0 | 93.23 Neigh | 0.079564 | 0.079564 | 0.079564 | 0.0 | 1.01 Comm | 0.12989 | 0.12989 | 0.12989 | 0.0 | 1.65 Output | 0.00039911 | 0.00039911 | 0.00039911 | 0.0 | 0.01 Modify | 0.0014966 | 0.0014966 | 0.0014966 | 0.0 | 0.02 Other | | 0.3206 | | | 4.08 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: 74806 ave 74806 max 74806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74806 Ave neighs/atom = 644.879 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 : 1513175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513175 -200.6195 -200.6195 7.2204832 -56.054938 38.463848 39.25254 -200.6195 0 1513200 -200.61977 -200.61977 0.43125392 -3.6832703 2.4074467 2.5695854 -200.61977 0 1513300 -200.6198 -200.6198 -1.3202691 -1.0546641 -0.90080767 -2.0053355 -200.6198 0 1513400 -200.6198 -200.6198 0.040184861 0.060327508 0.018404834 0.04182224 -200.6198 0 1513500 -200.6198 -200.6198 0.03083588 0.087519444 0.027154501 -0.022166303 -200.6198 0 1513600 -200.6198 -200.6198 -0.0086690752 -0.0035309017 -0.01351621 -0.0089601135 -200.6198 0 1513700 -200.6198 -200.6198 0.005140084 0.01674582 -0.007879124 0.0065535564 -200.6198 0 1513774 -200.6198 -200.6198 0.0033856508 0.0028963143 0.00581009 0.001450548 -200.6198 0 Loop time of 6.39993 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 = -200.619495131 -200.619801998 -200.619801998 Force two-norm initial, final = 0.319493 2.73926e-05 Force max component initial, final = 0.226998 2.35239e-05 Final line search alpha, max atom move = 1 2.35239e-05 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8839 | 5.8839 | 5.8839 | 0.0 | 91.94 Neigh | 0.16328 | 0.16328 | 0.16328 | 0.0 | 2.55 Comm | 0.06962 | 0.06962 | 0.06962 | 0.0 | 1.09 Output | 0.00034595 | 0.00034595 | 0.00034595 | 0.0 | 0.01 Modify | 0.0094364 | 0.0094364 | 0.0094364 | 0.0 | 0.15 Other | | 0.2734 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74782 ave 74782 max 74782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74782 Ave neighs/atom = 644.672 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 : 1513774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513774 -200.58941 -200.58941 9.812522 -62.61852 37.484308 54.571778 -200.58941 0 1513800 -200.58988 -200.58988 10.259108 16.746529 10.698381 3.3324125 -200.58988 0 1513900 -200.58993 -200.58993 0.0032488621 0.12110914 0.20864595 -0.3200085 -200.58993 0 1514000 -200.58994 -200.58994 -0.032132801 -0.061393317 0.038030508 -0.073035595 -200.58994 0 1514100 -200.58994 -200.58994 -0.1081867 -0.06899823 0.036878623 -0.2924405 -200.58994 0 1514200 -200.58994 -200.58994 -0.03926236 -0.07041613 -0.011695613 -0.035675338 -200.58994 0 1514300 -200.58994 -200.58994 -0.042956852 -0.017907755 -0.022444131 -0.088518669 -200.58994 0 1514400 -200.58994 -200.58994 -0.00243238 -0.0013214754 -0.0055725363 -0.00040312845 -200.58994 0 1514493 -200.58994 -200.58994 -0.00022728056 -0.00062220291 0.00015542603 -0.00021506481 -200.58994 0 Loop time of 7.67393 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 = -200.589406304 -200.589937429 -200.589937429 Force two-norm initial, final = 0.371661 2.79595e-06 Force max component initial, final = 0.253594 2.52098e-06 Final line search alpha, max atom move = 1 2.52098e-06 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0868 | 7.0868 | 7.0868 | 0.0 | 92.35 Neigh | 0.14663 | 0.14663 | 0.14663 | 0.0 | 1.91 Comm | 0.13979 | 0.13979 | 0.13979 | 0.0 | 1.82 Output | 0.00041604 | 0.00041604 | 0.00041604 | 0.0 | 0.01 Modify | 0.0014524 | 0.0014524 | 0.0014524 | 0.0 | 0.02 Other | | 0.2989 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74718 ave 74718 max 74718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74718 Ave neighs/atom = 644.121 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 : 1514493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514493 -200.55498 -200.55498 11.337274 -63.945327 35.277762 62.679386 -200.55498 0 1514500 -200.55543 -200.55543 -1.8514422 -10.516613 5.6037117 -0.6414253 -200.55543 0 1514600 -200.55563 -200.55563 -0.12630656 0.55777518 -0.48366921 -0.45302567 -200.55563 0 1514700 -200.55564 -200.55564 0.56326784 0.28133394 1.1178903 0.29057928 -200.55564 0 1514800 -200.55564 -200.55564 -0.086364344 0.75069839 0.092387531 -1.102179 -200.55564 0 1514900 -200.55565 -200.55565 -0.012782257 0.022077409 -0.11166727 0.051243095 -200.55565 0 1515000 -200.55565 -200.55565 0.012605503 0.011539311 -0.062726025 0.089003225 -200.55565 0 1515064 -200.55565 -200.55565 -0.0058601603 -0.0043908344 -0.004001702 -0.0091879444 -200.55565 0 Loop time of 6.10988 on 1 procs for 571 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.554978787 -200.555645787 -200.555645787 Force two-norm initial, final = 0.393049 4.54007e-05 Force max component initial, final = 0.258989 3.72075e-05 Final line search alpha, max atom move = 1 3.72075e-05 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6049 | 5.6049 | 5.6049 | 0.0 | 91.73 Neigh | 0.15392 | 0.15392 | 0.15392 | 0.0 | 2.52 Comm | 0.1002 | 0.1002 | 0.1002 | 0.0 | 1.64 Output | 0.00034213 | 0.00034213 | 0.00034213 | 0.0 | 0.01 Modify | 0.0011322 | 0.0011322 | 0.0011322 | 0.0 | 0.02 Other | | 0.2494 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74598 ave 74598 max 74598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74598 Ave neighs/atom = 643.086 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1515064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515064 -200.51991 -200.51991 11.66718 -61.218816 31.611287 64.60907 -200.51991 0 1515100 -200.52054 -200.52054 -1.2359166 3.9611413 -8.5652614 0.8963703 -200.52054 0 1515200 -200.52059 -200.52059 0.09192676 1.4151325 -0.59804371 -0.54130855 -200.52059 0 1515300 -200.52059 -200.52059 0.90996474 1.8706559 1.0595594 -0.20032106 -200.52059 0 1515400 -200.52059 -200.52059 0.0032215682 -0.0039180798 -0.011706165 0.02528895 -200.52059 0 1515500 -200.52059 -200.52059 -0.010332272 0.022925202 -0.011839092 -0.042082925 -200.52059 0 1515600 -200.52059 -200.52059 -0.0022445095 -0.019472864 -0.0093903039 0.022129639 -200.52059 0 1515700 -200.52059 -200.52059 0.0068835196 0.011408388 0.023541263 -0.014299092 -200.52059 0 1515800 -200.52059 -200.52059 0.00037085573 -0.0040369265 0.0037210056 0.0014284881 -200.52059 0 1515900 -200.52059 -200.52059 0.0018668785 0.0020884294 0.0024491076 0.0010630985 -200.52059 0 1515926 -200.52059 -200.52059 -2.996032e-06 2.3056547e-05 -7.0383276e-05 3.8338633e-05 -200.52059 0 Loop time of 9.17774 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 = -200.519913289 -200.520592405 -200.520592405 Force two-norm initial, final = 0.386058 7.81873e-07 Force max component initial, final = 0.261705 2.85064e-07 Final line search alpha, max atom move = 1 2.85064e-07 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4548 | 8.4548 | 8.4548 | 0.0 | 92.12 Neigh | 0.21057 | 0.21057 | 0.21057 | 0.0 | 2.29 Comm | 0.13937 | 0.13937 | 0.13937 | 0.0 | 1.52 Output | 0.00051403 | 0.00051403 | 0.00051403 | 0.0 | 0.01 Modify | 0.0099196 | 0.0099196 | 0.0099196 | 0.0 | 0.11 Other | | 0.3625 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74286 ave 74286 max 74286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74286 Ave neighs/atom = 640.397 Neighbor list builds = 62 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 : 1515926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515926 -200.48741 -200.48741 11.218741 -54.248502 26.905633 60.999093 -200.48741 0 1516000 -200.48797 -200.48797 0.33939162 -0.077864549 0.047406281 1.0486331 -200.48797 0 1516100 -200.48799 -200.48799 0.12870564 0.41776231 0.052987872 -0.084633262 -200.48799 0 1516200 -200.48799 -200.48799 0.13172565 0.046362572 0.12463428 0.2241801 -200.48799 0 1516300 -200.48799 -200.48799 -0.011850783 -0.009634253 -0.0075930705 -0.018325026 -200.48799 0 1516400 -200.48799 -200.48799 -0.0023447019 -0.00038874396 -0.00072478 -0.0059205817 -200.48799 0 1516500 -200.48799 -200.48799 -0.002562002 0.0019337505 0.00046454166 -0.010084298 -200.48799 0 1516600 -200.48799 -200.48799 7.528984e-06 0.00015489697 0.00013213644 -0.00026444646 -200.48799 0 1516700 -200.48799 -200.48799 1.6323368e-06 7.5724912e-07 -3.481331e-06 7.6210923e-06 -200.48799 0 1516800 -200.48799 -200.48799 5.2492549e-09 -6.2631058e-10 6.216334e-09 1.0157741e-08 -200.48799 0 1516900 -200.48799 -200.48799 -3.1483543e-09 -1.1213527e-08 8.4048493e-09 -6.6363854e-09 -200.48799 0 1517000 -200.48799 -200.48799 2.4402932e-10 6.8216706e-10 -7.097732e-10 7.5969409e-10 -200.48799 0 1517063 -200.48799 -200.48799 3.6951151e-10 3.1969623e-10 5.6114381e-10 2.2769451e-10 -200.48799 0 Loop time of 12.075 on 1 procs for 1137 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.487407676 -200.48798856 -200.48798856 Force two-norm initial, final = 0.351491 3.22456e-12 Force max component initial, final = 0.247107 2.27301e-12 Final line search alpha, max atom move = 1 2.27301e-12 Iterations, force evaluations = 1137 2273 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.273 | 11.273 | 11.273 | 0.0 | 93.36 Neigh | 0.13285 | 0.13285 | 0.13285 | 0.0 | 1.10 Comm | 0.18517 | 0.18517 | 0.18517 | 0.0 | 1.53 Output | 0.00063372 | 0.00063372 | 0.00063372 | 0.0 | 0.01 Modify | 0.0023994 | 0.0023994 | 0.0023994 | 0.0 | 0.02 Other | | 0.4807 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74266 ave 74266 max 74266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74266 Ave neighs/atom = 640.224 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 : 1517063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517063 -200.45999 -200.45999 9.1803916 -44.816827 21.315162 51.042839 -200.45999 0 1517100 -200.46037 -200.46037 0.3906851 1.6885823 -0.1757082 -0.34081882 -200.46037 0 1517200 -200.4604 -200.4604 -0.33909604 -0.051109514 -0.58599176 -0.38018684 -200.4604 0 1517300 -200.4604 -200.4604 0.0051445053 0.050242456 -0.024683652 -0.010125288 -200.4604 0 1517400 -200.4604 -200.4604 -0.058895774 -0.050675159 -0.054182812 -0.071829351 -200.4604 0 1517500 -200.4604 -200.4604 0.0031386481 0.0045164411 0.0029832103 0.0019162929 -200.4604 0 1517600 -200.4604 -200.4604 -5.6230934e-05 0.0036768162 -0.00010209832 -0.0037434107 -200.4604 0 1517700 -200.4604 -200.4604 -8.8563077e-05 -0.00011661663 -1.6970821e-05 -0.00013210178 -200.4604 0 1517800 -200.4604 -200.4604 3.5740549e-07 -1.1122341e-05 1.7820651e-05 -5.6260934e-06 -200.4604 0 1517900 -200.4604 -200.4604 8.3984782e-07 1.6329373e-06 1.4711304e-06 -5.8452428e-07 -200.4604 0 1518000 -200.4604 -200.4604 -4.2444883e-07 -6.8622316e-07 6.6080727e-08 -6.5320405e-07 -200.4604 0 1518005 -200.4604 -200.4604 -7.9096462e-07 -6.2576731e-07 -9.3629268e-07 -8.1083388e-07 -200.4604 0 Loop time of 10.01 on 1 procs for 942 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.459989469 -200.460398142 -200.460398142 Force two-norm initial, final = 0.291269 6.09452e-09 Force max component initial, final = 0.206793 3.7931e-09 Final line search alpha, max atom move = 1 3.7931e-09 Iterations, force evaluations = 942 1883 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3205 | 9.3205 | 9.3205 | 0.0 | 93.11 Neigh | 0.12267 | 0.12267 | 0.12267 | 0.0 | 1.23 Comm | 0.17054 | 0.17054 | 0.17054 | 0.0 | 1.70 Output | 0.0005734 | 0.0005734 | 0.0005734 | 0.0 | 0.01 Modify | 0.0018816 | 0.0018816 | 0.0018816 | 0.0 | 0.02 Other | | 0.3938 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74314 ave 74314 max 74314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74314 Ave neighs/atom = 640.638 Neighbor list builds = 46 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1518005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518005 -200.43952 -200.43952 7.0617316 -32.57995 15.198871 38.566274 -200.43952 0 1518100 -200.43975 -200.43975 -2.0274428 0.12573003 -3.255736 -2.9523223 -200.43975 0 1518200 -200.43975 -200.43975 -0.032972347 -0.062430498 0.10840013 -0.14488667 -200.43975 0 1518300 -200.43975 -200.43975 -0.039853347 -0.062001673 -0.15749378 0.09993541 -200.43975 0 1518400 -200.43975 -200.43975 -1.2619315e-05 -3.1812521e-06 -3.4666097e-05 -1.059729e-08 -200.43975 0 1518500 -200.43975 -200.43975 -3.3348997e-06 3.8258002e-06 2.3205714e-06 -1.6151071e-05 -200.43975 0 1518600 -200.43975 -200.43975 4.2875194e-09 5.2740876e-08 1.3164723e-08 -5.304304e-08 -200.43975 0 1518604 -200.43975 -200.43975 4.5486193e-09 8.1988831e-09 1.3279079e-08 -7.8321041e-09 -200.43975 0 Loop time of 6.4767 on 1 procs for 599 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 = -200.439519257 -200.439748306 -200.439748306 Force two-norm initial, final = 0.215782 1.28609e-10 Force max component initial, final = 0.15626 5.38018e-11 Final line search alpha, max atom move = 1 5.38018e-11 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.906 | 5.906 | 5.906 | 0.0 | 91.19 Neigh | 0.19057 | 0.19057 | 0.19057 | 0.0 | 2.94 Comm | 0.11282 | 0.11282 | 0.11282 | 0.0 | 1.74 Output | 0.00035191 | 0.00035191 | 0.00035191 | 0.0 | 0.01 Modify | 0.00122 | 0.00122 | 0.00122 | 0.0 | 0.02 Other | | 0.2658 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74350 ave 74350 max 74350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74350 Ave neighs/atom = 640.948 Neighbor list builds = 64 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 : 1518604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518604 -200.42727 -200.42727 3.9442505 -19.643947 8.8806304 22.596068 -200.42727 0 1518700 -200.42735 -200.42735 0.75817151 0.6280068 0.39111778 1.2553899 -200.42735 0 1518800 -200.42735 -200.42735 0.064665848 0.022422975 0.18615365 -0.014579078 -200.42735 0 1518900 -200.42735 -200.42735 -0.059306393 -0.14072323 -0.051596796 0.014400843 -200.42735 0 1519000 -200.42735 -200.42735 0.0083178656 -0.018128335 -0.001047181 0.044129113 -200.42735 0 1519100 -200.42735 -200.42735 0.010100003 0.011308988 0.0031438471 0.015847174 -200.42735 0 1519200 -200.42735 -200.42735 0.00019171375 0.00020453714 0.00082336997 -0.00045276586 -200.42735 0 1519212 -200.42735 -200.42735 0.0041673004 0.0088517876 0.0038873933 -0.00023727966 -200.42735 0 Loop time of 6.46105 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 = -200.427270649 -200.427354174 -200.427354174 Force two-norm initial, final = 0.127887 3.92712e-05 Force max component initial, final = 0.091559 3.58722e-05 Final line search alpha, max atom move = 1 3.58722e-05 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9944 | 5.9944 | 5.9944 | 0.0 | 92.78 Neigh | 0.086466 | 0.086466 | 0.086466 | 0.0 | 1.34 Comm | 0.12626 | 0.12626 | 0.12626 | 0.0 | 1.95 Output | 0.00034904 | 0.00034904 | 0.00034904 | 0.0 | 0.01 Modify | 0.0012312 | 0.0012312 | 0.0012312 | 0.0 | 0.02 Other | | 0.2523 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74366 ave 74366 max 74366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74366 Ave neighs/atom = 641.086 Neighbor list builds = 32 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1519212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519212 -200.42393 -200.42393 1.1384186 -5.4674348 2.3882839 6.4944067 -200.42393 0 1519300 -200.42394 -200.42394 -0.014328962 0.052507952 -0.0037484905 -0.091746347 -200.42394 0 1519400 -200.42394 -200.42394 0.024489602 -0.0098254625 -0.0015232067 0.084817474 -200.42394 0 1519500 -200.42394 -200.42394 -0.017905401 0.13237971 0.038805898 -0.22490181 -200.42394 0 1519600 -200.42394 -200.42394 -0.0010671417 -0.0003392359 -0.00077321012 -0.0020889791 -200.42394 0 1519700 -200.42394 -200.42394 6.7060525e-06 1.0924538e-05 8.6569064e-06 5.367135e-07 -200.42394 0 1519800 -200.42394 -200.42394 -2.5966013e-07 -5.3284621e-07 -8.5975231e-07 6.1361814e-07 -200.42394 0 1519818 -200.42394 -200.42394 3.2766622e-06 3.9078604e-06 1.6280505e-06 4.2940758e-06 -200.42394 0 Loop time of 6.34367 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 = -200.423929312 -200.423938914 -200.423938914 Force two-norm initial, final = 0.0362813 2.44632e-08 Force max component initial, final = 0.0263163 1.74e-08 Final line search alpha, max atom move = 1 1.74e-08 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9208 | 5.9208 | 5.9208 | 0.0 | 93.33 Neigh | 0.015412 | 0.015412 | 0.015412 | 0.0 | 0.24 Comm | 0.11397 | 0.11397 | 0.11397 | 0.0 | 1.80 Output | 0.00035143 | 0.00035143 | 0.00035143 | 0.0 | 0.01 Modify | 0.009387 | 0.009387 | 0.009387 | 0.0 | 0.15 Other | | 0.2837 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74382 ave 74382 max 74382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74382 Ave neighs/atom = 641.224 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1519818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519818 -200.42968 -200.42968 -1.8101268 8.8836594 -3.9713076 -10.342732 -200.42968 0 1519900 -200.4297 -200.4297 -0.11869916 -0.16542971 -0.14907621 -0.041591557 -200.4297 0 1520000 -200.4297 -200.4297 -0.068065863 -0.11435583 -0.15750953 0.06766777 -200.4297 0 1520100 -200.4297 -200.4297 0.05108446 0.028545175 0.09429969 0.030408516 -200.4297 0 1520200 -200.4297 -200.4297 0.0028227511 -0.0027288295 0.011516874 -0.00031979075 -200.4297 0 1520300 -200.4297 -200.4297 -3.5205647e-05 0.00052426196 -0.00026091462 -0.00036896428 -200.4297 0 1520400 -200.4297 -200.4297 -2.3696673e-06 -3.7497728e-05 2.3679754e-05 6.7089713e-06 -200.4297 0 1520500 -200.4297 -200.4297 6.5664554e-07 8.7358407e-07 6.4316657e-07 4.5318598e-07 -200.4297 0 1520600 -200.4297 -200.4297 -6.9755258e-09 -7.4491888e-09 -8.9520561e-09 -4.5253323e-09 -200.4297 0 1520700 -200.4297 -200.4297 -3.4620636e-09 -7.4392566e-09 -5.5579718e-09 2.6110378e-09 -200.4297 0 1520800 -200.4297 -200.4297 1.0427067e-10 9.834152e-11 1.1615991e-10 9.8310587e-11 -200.4297 0 1520820 -200.4297 -200.4297 -1.8362416e-10 1.4911804e-10 -2.7958697e-11 -6.7203183e-10 -200.4297 0 Loop time of 10.5168 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 = -200.42967733 -200.429697343 -200.429697343 Force two-norm initial, final = 0.0582528 2.93578e-12 Force max component initial, final = 0.0419108 2.72326e-12 Final line search alpha, max atom move = 1 2.72326e-12 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8332 | 9.8332 | 9.8332 | 0.0 | 93.50 Neigh | 0.047964 | 0.047964 | 0.047964 | 0.0 | 0.46 Comm | 0.14034 | 0.14034 | 0.14034 | 0.0 | 1.33 Output | 0.00057769 | 0.00057769 | 0.00057769 | 0.0 | 0.01 Modify | 0.0020294 | 0.0020294 | 0.0020294 | 0.0 | 0.02 Other | | 0.4926 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74386 ave 74386 max 74386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74386 Ave neighs/atom = 641.259 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 : 1520820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520820 -200.44418 -200.44418 -4.8754689 22.535385 -10.236692 -26.925099 -200.44418 0 1520900 -200.44429 -200.44429 -0.71153913 -1.5172448 0.75582135 -1.373194 -200.44429 0 1521000 -200.44429 -200.44429 0.0003264411 0.018831522 0.011917442 -0.029769641 -200.44429 0 1521100 -200.44429 -200.44429 0.042319183 -0.019244218 0.031763432 0.11443834 -200.44429 0 1521200 -200.44429 -200.44429 0.0047680771 0.0056105684 -0.0020205137 0.010714177 -200.44429 0 1521300 -200.44429 -200.44429 -7.192236e-05 5.4802918e-05 -0.00014689215 -0.00012367784 -200.44429 0 1521400 -200.44429 -200.44429 -5.9104478e-06 -9.619844e-06 -5.0033353e-06 -3.1081642e-06 -200.44429 0 1521500 -200.44429 -200.44429 -8.8560032e-10 -3.3083058e-10 -2.3362627e-09 1.0292353e-11 -200.44429 0 1521593 -200.44429 -200.44429 -2.3543472e-10 -5.2275751e-10 8.9306382e-10 -1.0766105e-09 -200.44429 0 Loop time of 8.17396 on 1 procs for 773 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.44417996 -200.444293057 -200.444293057 Force two-norm initial, final = 0.149715 8.50958e-12 Force max component initial, final = 0.109104 4.36278e-12 Final line search alpha, max atom move = 1 4.36278e-12 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5829 | 7.5829 | 7.5829 | 0.0 | 92.77 Neigh | 0.082241 | 0.082241 | 0.082241 | 0.0 | 1.01 Comm | 0.11879 | 0.11879 | 0.11879 | 0.0 | 1.45 Output | 0.00041008 | 0.00041008 | 0.00041008 | 0.0 | 0.01 Modify | 0.0015926 | 0.0015926 | 0.0015926 | 0.0 | 0.02 Other | | 0.388 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74374 ave 74374 max 74374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74374 Ave neighs/atom = 641.155 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 : 1521593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521593 -200.46659 -200.46659 -7.5566437 35.038814 -16.568302 -41.140443 -200.46659 0 1521600 -200.46676 -200.46676 1.3250261 1.6814751 1.3240689 0.96953433 -200.46676 0 1521700 -200.46685 -200.46685 -0.47093088 -0.48037946 -1.5150089 0.58259569 -200.46685 0 1521800 -200.46685 -200.46685 -0.0068217677 0.18098468 0.039875888 -0.24132587 -200.46685 0 1521900 -200.46685 -200.46685 0.48022721 0.261262 0.26927307 0.91014656 -200.46685 0 1522000 -200.46685 -200.46685 0.0029740158 0.03895208 -0.038786833 0.0087568003 -200.46685 0 1522100 -200.46685 -200.46685 0.002406791 -0.015850028 0.012828993 0.010241407 -200.46685 0 1522200 -200.46685 -200.46685 0.00098168074 -0.0018587569 0.0037929179 0.0010108812 -200.46685 0 1522300 -200.46685 -200.46685 -4.9167251e-05 0.00015464852 -0.00031039657 8.2462943e-06 -200.46685 0 1522327 -200.46685 -200.46685 -2.6596101e-06 -8.5999237e-06 -8.4540822e-06 9.0751756e-06 -200.46685 0 Loop time of 7.78422 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 = linesearch alpha is zero Energy initial, next-to-last, final = -200.466587111 -200.466854423 -200.466854423 Force two-norm initial, final = 0.231311 2.12741e-07 Force max component initial, final = 0.166698 4.12421e-08 Final line search alpha, max atom move = 0.5 2.0621e-08 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2119 | 7.2119 | 7.2119 | 0.0 | 92.65 Neigh | 0.098921 | 0.098921 | 0.098921 | 0.0 | 1.27 Comm | 0.13544 | 0.13544 | 0.13544 | 0.0 | 1.74 Output | 0.00047326 | 0.00047326 | 0.00047326 | 0.0 | 0.01 Modify | 0.0097058 | 0.0097058 | 0.0097058 | 0.0 | 0.12 Other | | 0.3278 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74338 ave 74338 max 74338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74338 Ave neighs/atom = 640.845 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1522327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522327 -200.49548 -200.49548 -9.4507984 46.121954 -22.185415 -52.288934 -200.49548 0 1522400 -200.49591 -200.49591 0.18059617 0.48268328 -0.063136301 0.12224152 -200.49591 0 1522500 -200.49592 -200.49592 0.086752992 0.11552498 0.12651363 0.018220368 -200.49592 0 1522600 -200.49592 -200.49592 0.089695888 0.038750735 0.21608074 0.014256189 -200.49592 0 1522700 -200.49592 -200.49592 -0.061555468 -0.0020316275 -0.02851254 -0.15412224 -200.49592 0 1522800 -200.49592 -200.49592 0.0078280536 0.020104826 0.011925725 -0.00854639 -200.49592 0 1522900 -200.49592 -200.49592 0.00044873245 -0.00082522288 0.0059481999 -0.0037767797 -200.49592 0 1523000 -200.49592 -200.49592 0.00039972288 0.00078352496 0.00057894813 -0.00016330443 -200.49592 0 1523050 -200.49592 -200.49592 -1.3349673e-07 3.0591364e-06 -2.2288186e-06 -1.230808e-06 -200.49592 0 Loop time of 7.665 on 1 procs for 723 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.49547878 -200.495921218 -200.495921218 Force two-norm initial, final = 0.299341 3.42954e-07 Force max component initial, final = 0.211855 8.58748e-08 Final line search alpha, max atom move = 0.5 4.29374e-08 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1804 | 7.1804 | 7.1804 | 0.0 | 93.68 Neigh | 0.10322 | 0.10322 | 0.10322 | 0.0 | 1.35 Comm | 0.12141 | 0.12141 | 0.12141 | 0.0 | 1.58 Output | 0.00042748 | 0.00042748 | 0.00042748 | 0.0 | 0.01 Modify | 0.0014622 | 0.0014622 | 0.0014622 | 0.0 | 0.02 Other | | 0.2581 | | | 3.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74318 ave 74318 max 74318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74318 Ave neighs/atom = 640.672 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 : 1523050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523050 -200.52881 -200.52881 -11.106002 54.325404 -27.500365 -60.143046 -200.52881 0 1523100 -200.52939 -200.52939 -0.021503973 0.45179096 -0.0804177 -0.43588518 -200.52939 0 1523200 -200.52941 -200.52941 -0.014980277 -0.067520816 0.22622433 -0.20364435 -200.52941 0 1523300 -200.52941 -200.52941 -0.0040002586 -0.0075761064 -0.10782652 0.10340185 -200.52941 0 1523400 -200.52941 -200.52941 0.014649079 0.046636402 0.072490467 -0.075179633 -200.52941 0 1523500 -200.52941 -200.52941 -0.019252487 0.013823166 -0.080720624 0.0091399957 -200.52941 0 1523600 -200.52941 -200.52941 0.016632994 -0.018554309 0.05233204 0.016121252 -200.52941 0 1523700 -200.52941 -200.52941 -0.015542756 -0.01234409 -0.012584921 -0.021699256 -200.52941 0 1523800 -200.52941 -200.52941 0.013713246 0.013135609 0.023837363 0.0041667653 -200.52941 0 1523865 -200.52941 -200.52941 0.0089290343 0.011123023 0.011193929 0.0044701512 -200.52941 0 Loop time of 8.64371 on 1 procs for 815 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 = -200.528812755 -200.529409027 -200.529409027 Force two-norm initial, final = 0.349981 6.70422e-05 Force max component initial, final = 0.243655 4.53535e-05 Final line search alpha, max atom move = 1 4.53535e-05 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9809 | 7.9809 | 7.9809 | 0.0 | 92.33 Neigh | 0.16942 | 0.16942 | 0.16942 | 0.0 | 1.96 Comm | 0.1499 | 0.1499 | 0.1499 | 0.0 | 1.73 Output | 0.00048041 | 0.00048041 | 0.00048041 | 0.0 | 0.01 Modify | 0.0016749 | 0.0016749 | 0.0016749 | 0.0 | 0.02 Other | | 0.3414 | | | 3.95 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: 74322 ave 74322 max 74322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74322 Ave neighs/atom = 640.707 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 : 1523865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523865 -200.56392 -200.56392 -11.462013 60.089234 -31.672775 -62.802498 -200.56392 0 1523900 -200.56453 -200.56453 0.055690839 -14.554018 3.2617442 11.459347 -200.56453 0 1524000 -200.56457 -200.56457 -1.5233757 -1.0610112 -0.80592821 -2.7031876 -200.56457 0 1524100 -200.56458 -200.56458 -0.29558804 -0.15755509 0.031216666 -0.76042569 -200.56458 0 1524200 -200.56458 -200.56458 -0.44075934 -0.33195644 -0.57687401 -0.41344758 -200.56458 0 1524300 -200.56459 -200.56459 0.063995708 0.11536917 -0.071167249 0.1477852 -200.56459 0 1524400 -200.56459 -200.56459 0.013131588 -0.24551729 -0.023564822 0.30847687 -200.56459 0 1524500 -200.56459 -200.56459 -0.0080802172 0.01443729 0.10618672 -0.14486466 -200.56459 0 1524600 -200.56459 -200.56459 0.0021424967 0.0020926474 -0.00034713165 0.0046819744 -200.56459 0 1524700 -200.56459 -200.56459 -0.00034250549 -0.00032780261 -0.00039794783 -0.00030176601 -200.56459 0 1524767 -200.56459 -200.56459 -1.0217217e-05 -2.6272881e-05 -3.7069956e-05 3.2691184e-05 -200.56459 0 Loop time of 9.93963 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 = -200.563916972 -200.564586241 -200.564586241 Force two-norm initial, final = 0.378055 2.94711e-07 Force max component initial, final = 0.254406 1.50182e-07 Final line search alpha, max atom move = 1 1.50182e-07 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8047 | 8.8047 | 8.8047 | 0.0 | 88.58 Neigh | 0.59611 | 0.59611 | 0.59611 | 0.0 | 6.00 Comm | 0.20836 | 0.20836 | 0.20836 | 0.0 | 2.10 Output | 0.00050759 | 0.00050759 | 0.00050759 | 0.0 | 0.01 Modify | 0.0018432 | 0.0018432 | 0.0018432 | 0.0 | 0.02 Other | | 0.3281 | | | 3.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74554 ave 74554 max 74554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74554 Ave neighs/atom = 642.707 Neighbor list builds = 190 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 : 1524767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524767 -200.59749 -200.59749 -10.814946 61.96465 -34.891099 -59.518388 -200.59749 0 1524800 -200.59806 -200.59806 0.030293847 0.82623444 0.18278706 -0.91813996 -200.59806 0 1524900 -200.5981 -200.5981 0.21732278 -0.056007063 0.45907862 0.24889679 -200.5981 0 1525000 -200.59811 -200.59811 0.08759271 -0.10932794 0.016125836 0.35598023 -200.59811 0 1525100 -200.59811 -200.59811 -0.010324956 0.0033190413 -0.061343256 0.027049346 -200.59811 0 1525200 -200.59811 -200.59811 0.035760982 -0.018840057 0.02877436 0.097348643 -200.59811 0 1525300 -200.59811 -200.59811 -0.005970513 -0.0037641979 -0.0040826338 -0.010064707 -200.59811 0 1525400 -200.59811 -200.59811 0.0014553773 0.0020053395 0.0013286314 0.0010321608 -200.59811 0 1525478 -200.59811 -200.59811 0.00037982339 0.00038997195 0.00036687044 0.00038262779 -200.59811 0 Loop time of 7.57358 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 = -200.597485412 -200.59810931 -200.59810931 Force two-norm initial, final = 0.378616 2.72335e-06 Force max component initial, final = 0.250986 1.57883e-06 Final line search alpha, max atom move = 1 1.57883e-06 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0206 | 7.0206 | 7.0206 | 0.0 | 92.70 Neigh | 0.17292 | 0.17292 | 0.17292 | 0.0 | 2.28 Comm | 0.10652 | 0.10652 | 0.10652 | 0.0 | 1.41 Output | 0.0003891 | 0.0003891 | 0.0003891 | 0.0 | 0.01 Modify | 0.0014315 | 0.0014315 | 0.0014315 | 0.0 | 0.02 Other | | 0.2717 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74730 ave 74730 max 74730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74730 Ave neighs/atom = 644.224 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 : 1525478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1525478 -200.62574 -200.62574 -8.9242695 59.849335 -36.945868 -49.676276 -200.62574 0 1525500 -200.62613 -200.62613 1.551431 2.3431281 1.2226582 1.0885065 -200.62613 0 1525600 -200.62619 -200.62619 -0.64570267 -1.5996237 -0.1015237 -0.23596065 -200.62619 0 1525700 -200.6262 -200.6262 -0.27195864 -0.39961133 -0.20159017 -0.21467441 -200.6262 0 1525800 -200.6262 -200.6262 0.074642243 0.29215468 -0.12285219 0.054624241 -200.6262 0 1525900 -200.6262 -200.6262 -0.076067848 0.16872226 -0.045250826 -0.35167498 -200.6262 0 1526000 -200.6262 -200.6262 -0.030535083 -0.059578723 -0.1069249 0.074898376 -200.6262 0 1526100 -200.6262 -200.6262 -0.027736161 0.075125469 0.023860148 -0.1821941 -200.6262 0 1526200 -200.6262 -200.6262 0.0084386595 0.046583766 0.036259963 -0.057527751 -200.6262 0 1526300 -200.6262 -200.6262 0.00026604715 0.0038138228 -0.00088810893 -0.0021275724 -200.6262 0 1526400 -200.6262 -200.6262 8.0206173e-05 0.00013354572 3.7751136e-05 6.9321668e-05 -200.6262 0 1526500 -200.6262 -200.6262 2.8994269e-06 -1.0142803e-06 -1.0250793e-05 1.9963354e-05 -200.6262 0 1526600 -200.6262 -200.6262 3.3596995e-07 4.1400487e-07 3.2964478e-07 2.642602e-07 -200.6262 0 1526700 -200.6262 -200.6262 3.2239988e-08 4.0661332e-08 3.3205015e-08 2.2853615e-08 -200.6262 0 1526800 -200.6262 -200.6262 -1.3294292e-10 1.7949276e-09 -1.1330219e-10 -2.0804541e-09 -200.6262 0 1526900 -200.6262 -200.6262 8.6999281e-09 1.41058e-08 9.3171729e-10 1.1062267e-08 -200.6262 0 1526994 -200.6262 -200.6262 1.3624228e-10 -8.2775263e-11 2.6105379e-10 2.3044832e-10 -200.6262 0 Loop time of 15.8521 on 1 procs for 1516 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 = -200.625735958 -200.626200592 -200.626200592 Force two-norm initial, final = 0.35104 2.59094e-12 Force max component initial, final = 0.242394 1.05747e-12 Final line search alpha, max atom move = 1 1.05747e-12 Iterations, force evaluations = 1516 3032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.845 | 14.845 | 14.845 | 0.0 | 93.65 Neigh | 0.12813 | 0.12813 | 0.12813 | 0.0 | 0.81 Comm | 0.27233 | 0.27233 | 0.27233 | 0.0 | 1.72 Output | 0.00088334 | 0.00088334 | 0.00088334 | 0.0 | 0.01 Modify | 0.0031269 | 0.0031269 | 0.0031269 | 0.0 | 0.02 Other | | 0.6022 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74774 ave 74774 max 74774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74774 Ave neighs/atom = 644.603 Neighbor list builds = 50 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1526994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526994 -200.64474 -200.64474 -6.0401085 52.946578 -37.559269 -33.507635 -200.64474 0 1527000 -200.64491 -200.64491 -2.2257695 1.4539063 -3.3856176 -4.7455972 -200.64491 0 1527100 -200.64498 -200.64498 0.01296419 -0.32303343 0.19708445 0.16484155 -200.64498 0 1527200 -200.64499 -200.64499 0.16946276 0.33249934 0.020250557 0.15563837 -200.64499 0 1527300 -200.64499 -200.64499 -0.0032883102 -0.037366429 0.07198454 -0.044483042 -200.64499 0 1527400 -200.64499 -200.64499 0.0091772881 0.01747026 0.0048258892 0.0052357155 -200.64499 0 1527500 -200.64499 -200.64499 7.1659482e-05 0.00068876154 9.0086416e-05 -0.00056386951 -200.64499 0 1527600 -200.64499 -200.64499 0.00010599013 0.00017403403 -0.00014826389 0.00029220024 -200.64499 0 1527700 -200.64499 -200.64499 2.9841135e-07 1.8699022e-07 2.0795828e-07 5.0028554e-07 -200.64499 0 1527800 -200.64499 -200.64499 -3.128211e-09 -1.7404096e-09 -3.6781994e-09 -3.9660241e-09 -200.64499 0 1527897 -200.64499 -200.64499 1.1951295e-09 2.1128502e-09 -1.7414677e-09 3.214006e-09 -200.64499 0 Loop time of 9.51467 on 1 procs for 903 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.644743398 -200.644986042 -200.644986042 Force two-norm initial, final = 0.297105 3.0825e-11 Force max component initial, final = 0.214421 1.30171e-11 Final line search alpha, max atom move = 1 1.30171e-11 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8236 | 8.8236 | 8.8236 | 0.0 | 92.74 Neigh | 0.12066 | 0.12066 | 0.12066 | 0.0 | 1.27 Comm | 0.20291 | 0.20291 | 0.20291 | 0.0 | 2.13 Output | 0.00052333 | 0.00052333 | 0.00052333 | 0.0 | 0.01 Modify | 0.001842 | 0.001842 | 0.001842 | 0.0 | 0.02 Other | | 0.3651 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74770 ave 74770 max 74770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74770 Ave neighs/atom = 644.569 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 : 1527897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527897 -200.65095 -200.65095 -1.9536384 41.761124 -36.526917 -11.095122 -200.65095 0 1527900 -200.65099 -200.65099 0.88985689 0.81229448 3.9248547 -2.0675785 -200.65099 0 1528000 -200.65102 -200.65102 -0.0052341028 -0.051602283 0.17439744 -0.13849747 -200.65102 0 1528100 -200.65102 -200.65102 -0.0047714636 -0.0016515339 0.0080869965 -0.020749853 -200.65102 0 1528200 -200.65102 -200.65102 -0.007574015 -0.0076347114 -0.00021545217 -0.014871882 -200.65102 0 1528300 -200.65102 -200.65102 4.866171e-05 0.00030021119 -5.8668214e-05 -9.5557842e-05 -200.65102 0 1528400 -200.65102 -200.65102 1.5549962e-07 -3.5005633e-06 4.1057677e-06 -1.3870556e-07 -200.65102 0 1528500 -200.65102 -200.65102 1.9207085e-07 6.3196878e-07 -7.5293254e-07 6.9717631e-07 -200.65102 0 1528600 -200.65102 -200.65102 3.2679098e-09 1.9079877e-09 3.1035568e-09 4.7921847e-09 -200.65102 0 1528676 -200.65102 -200.65102 3.9875044e-09 1.0673691e-08 -8.3153668e-09 9.604189e-09 -200.65102 0 Loop time of 8.12252 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 = -200.650953812 -200.651022309 -200.651022309 Force two-norm initial, final = 0.229367 7.65505e-11 Force max component initial, final = 0.169113 4.32113e-11 Final line search alpha, max atom move = 1 4.32113e-11 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6385 | 7.6385 | 7.6385 | 0.0 | 94.04 Neigh | 0.035701 | 0.035701 | 0.035701 | 0.0 | 0.44 Comm | 0.13207 | 0.13207 | 0.13207 | 0.0 | 1.63 Output | 0.00045013 | 0.00045013 | 0.00045013 | 0.0 | 0.01 Modify | 0.0015848 | 0.0015848 | 0.0015848 | 0.0 | 0.02 Other | | 0.3143 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74866 ave 74866 max 74866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74866 Ave neighs/atom = 645.397 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 : 1528676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528676 -200.64185 -200.64185 3.0536181 27.236107 -33.962035 15.886783 -200.64185 0 1528700 -200.64192 -200.64192 -0.17734246 -1.4146245 0.27227618 0.61032092 -200.64192 0 1528800 -200.64192 -200.64192 0.13791012 0.32097761 0.076273374 0.016479375 -200.64192 0 1528900 -200.64193 -200.64193 -0.41427034 -0.24176284 -0.47998238 -0.5210658 -200.64193 0 1529000 -200.64193 -200.64193 0.027991713 -0.075813448 0.13309144 0.026697153 -200.64193 0 1529100 -200.64193 -200.64193 1.3263225e-05 9.1951402e-05 -0.00020357586 0.00015141413 -200.64193 0 1529200 -200.64193 -200.64193 -9.8631831e-06 -6.7603745e-06 3.5410117e-06 -2.6370186e-05 -200.64193 0 1529300 -200.64193 -200.64193 2.1485973e-06 2.5578421e-06 5.3168708e-06 -1.4289209e-06 -200.64193 0 1529400 -200.64193 -200.64193 -7.7689977e-08 -3.6811834e-07 -2.3522172e-07 3.7027013e-07 -200.64193 0 1529490 -200.64193 -200.64193 -7.2022306e-09 -1.888376e-08 7.7618572e-09 -1.0484789e-08 -200.64193 0 Loop time of 8.55172 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 = -200.641851797 -200.641925226 -200.641925226 Force two-norm initial, final = 0.188218 9.60746e-11 Force max component initial, final = 0.137528 7.64585e-11 Final line search alpha, max atom move = 1 7.64585e-11 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9228 | 7.9228 | 7.9228 | 0.0 | 92.65 Neigh | 0.10207 | 0.10207 | 0.10207 | 0.0 | 1.19 Comm | 0.13058 | 0.13058 | 0.13058 | 0.0 | 1.53 Output | 0.00046301 | 0.00046301 | 0.00046301 | 0.0 | 0.01 Modify | 0.001636 | 0.001636 | 0.001636 | 0.0 | 0.02 Other | | 0.3942 | | | 4.61 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: 74918 ave 74918 max 74918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74918 Ave neighs/atom = 645.845 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 : 1529490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529490 -200.61652 -200.61652 8.2901667 10.195847 -30.097676 44.77233 -200.61652 0 1529500 -200.61678 -200.61678 -1.3148248 -0.94198854 0.11612092 -3.1186068 -200.61678 0 1529600 -200.61686 -200.61686 -0.23808691 1.4929448 -0.43490329 -1.7723023 -200.61686 0 1529700 -200.61686 -200.61686 0.18025964 -0.012954406 -0.15011747 0.70385081 -200.61686 0 1529800 -200.61686 -200.61686 -0.19234764 -0.083860459 -0.19458581 -0.29859666 -200.61686 0 1529900 -200.61686 -200.61686 0.016374477 0.047914191 0.010348678 -0.0091394366 -200.61686 0 1530000 -200.61686 -200.61686 0.0019662388 0.0094899777 -0.011532432 0.0079411709 -200.61686 0 1530100 -200.61686 -200.61686 0.00024565912 0.0022518675 -0.00051439989 -0.0010004903 -200.61686 0 1530200 -200.61686 -200.61686 7.5441285e-06 1.2556202e-05 -1.9864187e-06 1.2062602e-05 -200.61686 0 1530300 -200.61686 -200.61686 2.1106729e-08 4.0518657e-08 -1.7117214e-08 3.9918744e-08 -200.61686 0 1530400 -200.61686 -200.61686 3.0301322e-08 2.2825924e-08 3.6490959e-08 3.1587082e-08 -200.61686 0 1530500 -200.61686 -200.61686 9.8617057e-09 1.8913389e-08 1.067036e-08 1.3685226e-12 -200.61686 0 1530600 -200.61686 -200.61686 2.5958955e-10 4.2334426e-10 -3.7288738e-10 7.2831175e-10 -200.61686 0 1530682 -200.61686 -200.61686 -2.9507301e-10 2.120946e-10 -1.3772829e-09 2.7996931e-10 -200.61686 0 Loop time of 12.5642 on 1 procs for 1192 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.616524804 -200.616862341 -200.616862341 Force two-norm initial, final = 0.22538 5.77986e-12 Force max component initial, final = 0.181309 5.57868e-12 Final line search alpha, max atom move = 1 5.57868e-12 Iterations, force evaluations = 1192 2384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.726 | 11.726 | 11.726 | 0.0 | 93.33 Neigh | 0.2048 | 0.2048 | 0.2048 | 0.0 | 1.63 Comm | 0.17296 | 0.17296 | 0.17296 | 0.0 | 1.38 Output | 0.00071001 | 0.00071001 | 0.00071001 | 0.0 | 0.01 Modify | 0.0023904 | 0.0023904 | 0.0023904 | 0.0 | 0.02 Other | | 0.4574 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74906 ave 74906 max 74906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74906 Ave neighs/atom = 645.741 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1530682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1530682 -200.57592 -200.57592 13.658754 -7.1204938 -25.206265 73.303021 -200.57592 0 1530700 -200.57663 -200.57663 -0.57077715 -0.17536779 0.72350018 -2.2604638 -200.57663 0 1530800 -200.57676 -200.57676 0.19281981 0.67835916 4.0513246 -4.1512243 -200.57676 0 1530900 -200.57676 -200.57676 -0.20814852 -0.088921523 -0.022227994 -0.51329605 -200.57676 0 1531000 -200.57676 -200.57676 -0.058228109 -0.14640144 -0.13402519 0.1057423 -200.57676 0 1531100 -200.57676 -200.57676 -0.0075050717 0.07759271 -0.023859772 -0.076248153 -200.57676 0 1531200 -200.57676 -200.57676 -0.037910504 -0.014013782 -0.055948736 -0.043768994 -200.57676 0 1531300 -200.57676 -200.57676 -0.00070292493 0.0043318617 0.0011459994 -0.0075866359 -200.57676 0 1531400 -200.57676 -200.57676 -2.1604659e-06 -0.00060207341 -0.00066779528 0.0012633873 -200.57676 0 1531500 -200.57676 -200.57676 -5.3270445e-09 4.9144414e-08 7.6740857e-08 -1.418664e-07 -200.57676 0 1531600 -200.57676 -200.57676 3.3771801e-10 -1.9444464e-09 1.9638958e-09 9.9370453e-10 -200.57676 0 1531666 -200.57676 -200.57676 1.8030825e-10 6.9485261e-10 -1.3630247e-09 1.2090969e-09 -200.57676 0 Loop time of 10.4709 on 1 procs for 984 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.575923369 -200.576763923 -200.576763923 Force two-norm initial, final = 0.320767 8.95974e-12 Force max component initial, final = 0.296868 5.52128e-12 Final line search alpha, max atom move = 1 5.52128e-12 Iterations, force evaluations = 984 1967 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5915 | 9.5915 | 9.5915 | 0.0 | 91.60 Neigh | 0.23909 | 0.23909 | 0.23909 | 0.0 | 2.28 Comm | 0.20462 | 0.20462 | 0.20462 | 0.0 | 1.95 Output | 0.00060678 | 0.00060678 | 0.00060678 | 0.0 | 0.01 Modify | 0.0020156 | 0.0020156 | 0.0020156 | 0.0 | 0.02 Other | | 0.4331 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74906 ave 74906 max 74906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74906 Ave neighs/atom = 645.741 Neighbor list builds = 86 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 : 1531666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531666 -200.52268 -200.52268 17.701041 -24.163932 -20.408928 97.675983 -200.52268 0 1531700 -200.52401 -200.52401 0.3181381 -0.24138855 2.0273402 -0.8315373 -200.52401 0 1531800 -200.52412 -200.52412 0.033781708 -0.10057419 0.02914132 0.17277799 -200.52412 0 1531900 -200.52413 -200.52413 -0.033000391 -0.19851093 0.24606469 -0.14655494 -200.52413 0 1532000 -200.52413 -200.52413 -0.017279451 0.037209021 -0.073323002 -0.015724373 -200.52413 0 1532100 -200.52413 -200.52413 -0.0050911431 -0.005252465 -0.0048246856 -0.0051962786 -200.52413 0 1532200 -200.52413 -200.52413 0.0016759203 0.0044068121 0.00086437549 -0.00024342657 -200.52413 0 1532300 -200.52413 -200.52413 -0.00026522253 -0.00014947817 -0.00023109218 -0.00041509723 -200.52413 0 1532400 -200.52413 -200.52413 -1.6412028e-06 -5.8161311e-06 -2.0711523e-06 2.9636751e-06 -200.52413 0 1532454 -200.52413 -200.52413 -3.462588e-09 1.9210841e-09 -7.9798851e-08 6.7490003e-08 -200.52413 0 Loop time of 8.40809 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 = -200.522682476 -200.524128137 -200.524128137 Force two-norm initial, final = 0.423164 5.24209e-10 Force max component initial, final = 0.395623 3.2328e-10 Final line search alpha, max atom move = 1 3.2328e-10 Iterations, force evaluations = 788 1575 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6598 | 7.6598 | 7.6598 | 0.0 | 91.10 Neigh | 0.24122 | 0.24122 | 0.24122 | 0.0 | 2.87 Comm | 0.14354 | 0.14354 | 0.14354 | 0.0 | 1.71 Output | 0.00045967 | 0.00045967 | 0.00045967 | 0.0 | 0.01 Modify | 0.0015461 | 0.0015461 | 0.0015461 | 0.0 | 0.02 Other | | 0.3616 | | | 4.30 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: 74914 ave 74914 max 74914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74914 Ave neighs/atom = 645.81 Neighbor list builds = 93 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 : 1532454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532454 -200.46052 -200.46052 20.826449 -38.035853 -15.635076 116.15028 -200.46052 0 1532500 -200.4624 -200.4624 -2.8390614 -2.6801007 0.87349873 -6.7105821 -200.4624 0 1532600 -200.4625 -200.4625 -0.21550033 -0.79699016 0.23518899 -0.084699825 -200.4625 0 1532700 -200.46251 -200.46251 0.42862146 0.27436551 0.55071649 0.46078238 -200.46251 0 1532800 -200.46251 -200.46251 0.0031570716 -0.049904326 0.083403688 -0.024028147 -200.46251 0 1532900 -200.46251 -200.46251 -0.058990358 -0.21406306 -0.0067566518 0.043848637 -200.46251 0 1533000 -200.46251 -200.46251 7.0712665e-05 0.00040424287 0.0059924349 -0.0061845397 -200.46251 0 1533100 -200.46251 -200.46251 -0.0049886492 -0.0075450796 -0.003631313 -0.0037895549 -200.46251 0 1533200 -200.46251 -200.46251 -0.00059528033 -0.0012148096 -0.00043146395 -0.00013956743 -200.46251 0 1533300 -200.46251 -200.46251 -0.00031518885 -0.00016074455 -0.00091189174 0.00012706974 -200.46251 0 1533400 -200.46251 -200.46251 -0.00021986427 -0.0001959982 -5.8409941e-05 -0.00040518466 -200.46251 0 1533500 -200.46251 -200.46251 -2.8645469e-05 -6.6379259e-05 5.011867e-05 -6.9675818e-05 -200.46251 0 1533600 -200.46251 -200.46251 -0.00010033866 -0.00011698776 -0.00010014148 -8.3886729e-05 -200.46251 0 1533700 -200.46251 -200.46251 -8.2714542e-06 -3.7441152e-06 -2.7365171e-06 -1.833373e-05 -200.46251 0 1533800 -200.46251 -200.46251 -1.8259025e-08 6.1697693e-06 4.3243153e-06 -1.0548862e-05 -200.46251 0 1533900 -200.46251 -200.46251 -3.4407085e-07 -5.2030456e-06 4.3572939e-06 -1.8646085e-07 -200.46251 0 1533918 -200.46251 -200.46251 5.1501257e-09 -7.4528901e-10 1.5756587e-08 4.3907932e-10 -200.46251 0 Loop time of 15.4655 on 1 procs for 1464 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.460521267 -200.462506464 -200.462506464 Force two-norm initial, final = 0.507643 1.33651e-09 Force max component initial, final = 0.470526 3.41501e-10 Final line search alpha, max atom move = 1 3.41501e-10 Iterations, force evaluations = 1464 2927 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.432 | 14.432 | 14.432 | 0.0 | 93.32 Neigh | 0.2047 | 0.2047 | 0.2047 | 0.0 | 1.32 Comm | 0.25422 | 0.25422 | 0.25422 | 0.0 | 1.64 Output | 0.00088191 | 0.00088191 | 0.00088191 | 0.0 | 0.01 Modify | 0.0029476 | 0.0029476 | 0.0029476 | 0.0 | 0.02 Other | | 0.5705 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74914 ave 74914 max 74914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74914 Ave neighs/atom = 645.81 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 : 1533918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533918 -200.39356 -200.39356 23.073747 -47.464208 -11.192367 127.87782 -200.39356 0 1534000 -200.39581 -200.39581 -4.2577578 -5.1771693 -4.1342282 -3.4618759 -200.39581 0 1534100 -200.39588 -200.39588 -0.67796605 -1.2866009 -0.4582587 -0.28903855 -200.39588 0 1534200 -200.39588 -200.39588 -0.017597531 -0.036294722 -0.025645687 0.0091478142 -200.39588 0 1534300 -200.39588 -200.39588 0.069529221 0.015997902 0.1702996 0.022290157 -200.39588 0 1534400 -200.39588 -200.39588 0.006456513 0.033234443 -0.0062122517 -0.0076526524 -200.39588 0 1534500 -200.39588 -200.39588 0.0070890142 0.0080112556 -0.0018235338 0.015079321 -200.39588 0 1534600 -200.39588 -200.39588 -3.0734915e-05 -0.0044545568 0.00026625269 0.0040960993 -200.39588 0 1534696 -200.39588 -200.39588 4.1638121e-06 3.1873772e-05 -4.4242769e-05 2.4860434e-05 -200.39588 0 Loop time of 8.32589 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 = linesearch alpha is zero Energy initial, next-to-last, final = -200.393555441 -200.395880743 -200.395880743 Force two-norm initial, final = 0.563607 9.39678e-07 Force max component initial, final = 0.518135 1.89857e-07 Final line search alpha, max atom move = 0.5 9.49284e-08 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.639 | 7.639 | 7.639 | 0.0 | 91.75 Neigh | 0.22857 | 0.22857 | 0.22857 | 0.0 | 2.75 Comm | 0.1863 | 0.1863 | 0.1863 | 0.0 | 2.24 Output | 0.00040293 | 0.00040293 | 0.00040293 | 0.0 | 0.00 Modify | 0.0015719 | 0.0015719 | 0.0015719 | 0.0 | 0.02 Other | | 0.2701 | | | 3.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9353 ave 9353 max 9353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74854 ave 74854 max 74854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74854 Ave neighs/atom = 645.293 Neighbor list builds = 81 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1534696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534696 -200.32573 -200.32573 23.588627 -53.511446 -7.7145679 131.9919 -200.32573 0 1534700 -200.32719 -200.32719 22.676582 87.728991 -37.355553 17.656309 -200.32719 0 1534800 -200.32811 -200.32811 -0.71889977 2.7765014 -8.2572055 3.3240048 -200.32811 0 1534900 -200.32813 -200.32813 -0.22933161 -0.31873365 -0.2899591 -0.079302082 -200.32813 0 1535000 -200.32813 -200.32813 -0.084239202 -0.1340244 -0.24447884 0.12578563 -200.32813 0 1535100 -200.32813 -200.32813 -0.052067402 -0.027864028 -0.34423563 0.21589745 -200.32813 0 1535200 -200.32813 -200.32813 0.00011047711 0.0029733177 0.01001084 -0.012652727 -200.32813 0 1535300 -200.32813 -200.32813 -0.023517974 -0.030106704 -0.011694768 -0.028752451 -200.32813 0 1535400 -200.32813 -200.32813 -0.0047534211 -0.096820472 0.050917627 0.031642582 -200.32813 0 1535443 -200.32813 -200.32813 -0.0012653584 -0.0012448785 -0.0011072034 -0.0014439933 -200.32813 0 Loop time of 8.09886 on 1 procs for 747 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.325727927 -200.328133274 -200.328133274 Force two-norm initial, final = 0.587155 1.0537e-05 Force max component initial, final = 0.534923 5.85076e-06 Final line search alpha, max atom move = 1 5.85076e-06 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3448 | 7.3448 | 7.3448 | 0.0 | 90.69 Neigh | 0.28883 | 0.28883 | 0.28883 | 0.0 | 3.57 Comm | 0.14098 | 0.14098 | 0.14098 | 0.0 | 1.74 Output | 0.000453 | 0.000453 | 0.000453 | 0.0 | 0.01 Modify | 0.0015295 | 0.0015295 | 0.0015295 | 0.0 | 0.02 Other | | 0.3222 | | | 3.98 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: 74974 ave 74974 max 74974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74974 Ave neighs/atom = 646.328 Neighbor list builds = 104 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 : 1535443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1535443 -200.35193 -200.35193 -8.1319377 1.42195 19.689119 -45.506882 -200.35193 0 1535500 -200.35222 -200.35222 -0.30729449 -2.3397494 2.9736124 -1.5557464 -200.35222 0 1535600 -200.35223 -200.35223 -0.0074278859 -0.038620786 0.031216549 -0.01487942 -200.35223 0 1535700 -200.35223 -200.35223 0.0073241673 0.0021898665 0.010987231 0.0087954039 -200.35223 0 1535800 -200.35223 -200.35223 0.069429232 0.075502126 0.076391929 0.05639364 -200.35223 0 1535900 -200.35223 -200.35223 -3.5893928e-05 -0.0003597922 -8.1427661e-05 0.00033353808 -200.35223 0 1536000 -200.35223 -200.35223 1.0656642e-06 -1.1871877e-05 3.9439259e-05 -2.4370389e-05 -200.35223 0 1536100 -200.35223 -200.35223 -6.4526899e-08 -9.2377693e-07 5.3911992e-08 6.7628424e-07 -200.35223 0 1536137 -200.35223 -200.35223 -1.1657332e-07 -1.9092916e-07 3.9247019e-08 -1.9803782e-07 -200.35223 0 Loop time of 7.37302 on 1 procs for 694 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.351933052 -200.352226839 -200.352226839 Force two-norm initial, final = 0.204115 1.23912e-09 Force max component initial, final = 0.184469 8.02838e-10 Final line search alpha, max atom move = 1 8.02838e-10 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8132 | 6.8132 | 6.8132 | 0.0 | 92.41 Neigh | 0.16977 | 0.16977 | 0.16977 | 0.0 | 2.30 Comm | 0.11313 | 0.11313 | 0.11313 | 0.0 | 1.53 Output | 0.00040817 | 0.00040817 | 0.00040817 | 0.0 | 0.01 Modify | 0.0014048 | 0.0014048 | 0.0014048 | 0.0 | 0.02 Other | | 0.2751 | | | 3.73 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: 74766 ave 74766 max 74766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74766 Ave neighs/atom = 644.534 Neighbor list builds = 55 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1536137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536137 -200.28715 -200.28715 22.167703 -55.639128 -1.5509367 123.69317 -200.28715 0 1536200 -200.28917 -200.28917 0.58513838 0.10171698 0.046428825 1.6072693 -200.28917 0 1536300 -200.28923 -200.28923 -0.32445965 0.86400067 -0.73114517 -1.1062345 -200.28923 0 1536400 -200.28923 -200.28923 0.27301676 -0.0090344415 0.083942566 0.74414215 -200.28923 0 1536500 -200.28923 -200.28923 -0.0076861338 -0.0019729631 -0.0034602265 -0.017625212 -200.28923 0 1536600 -200.28923 -200.28923 0.00089593235 0.00084719016 0.00072489895 0.0011157079 -200.28923 0 1536700 -200.28923 -200.28923 4.71353e-05 -8.7970978e-05 1.7737429e-05 0.00021163945 -200.28923 0 1536800 -200.28923 -200.28923 -1.2894337e-05 -2.7118623e-06 1.7774253e-06 -3.7748574e-05 -200.28923 0 1536875 -200.28923 -200.28923 -7.1261216e-09 -6.2013406e-08 9.0225025e-07 -8.6161521e-07 -200.28923 0 Loop time of 7.86745 on 1 procs for 738 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.287153964 -200.289232532 -200.289232532 Force two-norm initial, final = 0.55808 3.19226e-08 Force max component initial, final = 0.501367 7.35418e-09 Final line search alpha, max atom move = 0.5 3.67709e-09 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1162 | 7.1162 | 7.1162 | 0.0 | 90.45 Neigh | 0.25561 | 0.25561 | 0.25561 | 0.0 | 3.25 Comm | 0.14951 | 0.14951 | 0.14951 | 0.0 | 1.90 Output | 0.0004096 | 0.0004096 | 0.0004096 | 0.0 | 0.01 Modify | 0.0014892 | 0.0014892 | 0.0014892 | 0.0 | 0.02 Other | | 0.3442 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74910 ave 74910 max 74910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74910 Ave neighs/atom = 645.776 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 : 1536875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536875 -200.22902 -200.22902 20.530763 -54.122972 -0.079329076 115.79459 -200.22902 0 1536900 -200.23059 -200.23059 2.115729 0.81169359 3.9064435 1.6290501 -200.23059 0 1537000 -200.23081 -200.23081 0.012428404 -0.81138622 0.64738371 0.20128772 -200.23081 0 1537100 -200.23081 -200.23081 0.11752312 0.13639307 0.41209957 -0.19592329 -200.23081 0 1537200 -200.23081 -200.23081 -0.32447303 -0.11919873 -0.47598531 -0.37823503 -200.23081 0 1537300 -200.23081 -200.23081 -0.1790415 -0.046848269 -0.37622798 -0.11404824 -200.23081 0 1537400 -200.23081 -200.23081 0.015365414 0.0015652641 0.021138965 0.023392013 -200.23081 0 1537416 -200.23081 -200.23081 0.0014167642 0.0089239542 -0.00058485262 -0.004088809 -200.23081 0 Loop time of 5.81911 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 = -200.229023901 -200.230810655 -200.230810655 Force two-norm initial, final = 0.525796 5.90308e-05 Force max component initial, final = 0.469456 3.61968e-05 Final line search alpha, max atom move = 1 3.61968e-05 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2531 | 5.2531 | 5.2531 | 0.0 | 90.27 Neigh | 0.21403 | 0.21403 | 0.21403 | 0.0 | 3.68 Comm | 0.10642 | 0.10642 | 0.10642 | 0.0 | 1.83 Output | 0.00035882 | 0.00035882 | 0.00035882 | 0.0 | 0.01 Modify | 0.0092974 | 0.0092974 | 0.0092974 | 0.0 | 0.16 Other | | 0.2359 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74902 ave 74902 max 74902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74902 Ave neighs/atom = 645.707 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 : 1537416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537416 -200.17798 -200.17798 18.083516 -49.275234 0.72692157 102.79886 -200.17798 0 1537500 -200.17934 -200.17934 1.8739653 3.0078722 1.2572243 1.3567995 -200.17934 0 1537600 -200.17935 -200.17935 0.73323541 0.41990802 0.89330223 0.886496 -200.17935 0 1537700 -200.17935 -200.17935 -0.2688545 0.2153111 -0.22534972 -0.79652488 -200.17935 0 1537800 -200.17936 -200.17936 -0.28791149 -0.35559658 -0.76959482 0.26145692 -200.17936 0 1537900 -200.17936 -200.17936 -0.017853471 -0.013671127 -0.043915362 0.0040260762 -200.17936 0 1538000 -200.17936 -200.17936 0.026513684 -0.033655728 -0.01035623 0.12355301 -200.17936 0 1538100 -200.17936 -200.17936 0.015772503 0.012245343 0.0056522397 0.029419925 -200.17936 0 1538200 -200.17936 -200.17936 0.00041790175 -0.013814801 0.003666918 0.011401588 -200.17936 0 1538300 -200.17936 -200.17936 -0.0075153511 0.0042088042 -0.0011928435 -0.025562014 -200.17936 0 1538305 -200.17936 -200.17936 0.010210384 0.0028980205 0.012630099 0.015103033 -200.17936 0 Loop time of 9.55826 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 = -200.177975882 -200.179356268 -200.179356268 Force two-norm initial, final = 0.468892 9.57832e-05 Force max component initial, final = 0.416856 6.12349e-05 Final line search alpha, max atom move = 1 6.12349e-05 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6886 | 8.6886 | 8.6886 | 0.0 | 90.90 Neigh | 0.33232 | 0.33232 | 0.33232 | 0.0 | 3.48 Comm | 0.14853 | 0.14853 | 0.14853 | 0.0 | 1.55 Output | 0.00053573 | 0.00053573 | 0.00053573 | 0.0 | 0.01 Modify | 0.0018153 | 0.0018153 | 0.0018153 | 0.0 | 0.02 Other | | 0.3865 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74846 ave 74846 max 74846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74846 Ave neighs/atom = 645.224 Neighbor list builds = 110 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1538305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538305 -200.13572 -200.13572 15.338501 -41.19843 1.328978 85.884954 -200.13572 0 1538400 -200.13663 -200.13663 4.5841112 5.6210045 3.4073812 4.7239478 -200.13663 0 1538500 -200.13666 -200.13666 0.68599574 0.30619926 0.20177706 1.5500109 -200.13666 0 1538600 -200.13667 -200.13667 -0.3367371 -0.60783274 -0.31202611 -0.090352444 -200.13667 0 1538700 -200.13667 -200.13667 0.034548097 0.11078688 0.091383037 -0.09852563 -200.13667 0 1538800 -200.13667 -200.13667 -0.13387001 -0.096658601 -0.16357874 -0.14137268 -200.13667 0 1538900 -200.13667 -200.13667 0.058477106 0.038619397 0.026223847 0.11058807 -200.13667 0 1539000 -200.13667 -200.13667 -0.065423638 -0.039000277 -0.055894776 -0.10137586 -200.13667 0 1539100 -200.13667 -200.13667 0.011069449 -0.02014015 0.023553979 0.029794518 -200.13667 0 1539200 -200.13667 -200.13667 0.013579894 0.010270458 -0.017499595 0.04796882 -200.13667 0 1539300 -200.13667 -200.13667 -0.0019487465 -0.0019704084 -0.0020890881 -0.001786743 -200.13667 0 1539400 -200.13667 -200.13667 0.00010207346 0.00044966299 0.00019677944 -0.00034022205 -200.13667 0 1539500 -200.13667 -200.13667 -6.1208434e-09 8.8728597e-08 -8.806656e-08 -1.9024567e-08 -200.13667 0 1539600 -200.13667 -200.13667 1.2453899e-08 1.0588085e-08 4.6613009e-08 -1.9839398e-08 -200.13667 0 1539700 -200.13667 -200.13667 1.0668688e-09 1.376648e-09 8.6021092e-10 9.6374757e-10 -200.13667 0 1539719 -200.13667 -200.13667 -8.1635841e-11 1.4825028e-09 -9.1501429e-10 -8.12396e-10 -200.13667 0 Loop time of 15.0585 on 1 procs for 1414 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.135715939 -200.13666673 -200.13666673 Force two-norm initial, final = 0.391821 8.85619e-12 Force max component initial, final = 0.348336 6.01488e-12 Final line search alpha, max atom move = 1 6.01488e-12 Iterations, force evaluations = 1414 2827 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.748 | 13.748 | 13.748 | 0.0 | 91.30 Neigh | 0.41796 | 0.41796 | 0.41796 | 0.0 | 2.78 Comm | 0.28374 | 0.28374 | 0.28374 | 0.0 | 1.88 Output | 0.00084901 | 0.00084901 | 0.00084901 | 0.0 | 0.01 Modify | 0.011086 | 0.011086 | 0.011086 | 0.0 | 0.07 Other | | 0.5971 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74806 ave 74806 max 74806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74806 Ave neighs/atom = 644.879 Neighbor list builds = 128 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1539719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1539719 -200.1035 -200.1035 11.301134 -32.401526 1.1560213 65.148907 -200.1035 0 1539800 -200.10405 -200.10405 0.094784024 -0.037913578 0.36766881 -0.045403166 -200.10405 0 1539900 -200.10406 -200.10406 -0.029719788 -0.19591177 0.091231427 0.015520975 -200.10406 0 1540000 -200.10406 -200.10406 -0.013126193 -0.010385472 0.03852745 -0.067520558 -200.10406 0 1540100 -200.10406 -200.10406 -0.00025134001 0.04888939 -0.033321761 -0.016321649 -200.10406 0 1540200 -200.10406 -200.10406 -0.0045247209 0.055983578 -0.12303672 0.053478983 -200.10406 0 1540300 -200.10406 -200.10406 0.016129372 0.020010178 0.012461912 0.015916026 -200.10406 0 1540400 -200.10406 -200.10406 -0.041466751 -0.063284026 -0.0054719916 -0.055644234 -200.10406 0 1540500 -200.10406 -200.10406 0.0028048996 -0.011601374 0.0030396423 0.016976431 -200.10406 0 1540600 -200.10406 -200.10406 -0.024600106 -0.021559354 -0.010858956 -0.04138201 -200.10406 0 1540700 -200.10406 -200.10406 -0.012119843 -0.00036273507 -0.0016853527 -0.034311442 -200.10406 0 1540800 -200.10406 -200.10406 0.0068543946 0.0091925823 0.0077234224 0.0036471791 -200.10406 0 1540900 -200.10406 -200.10406 0.0095563035 0.0040686047 0.0069449198 0.017655386 -200.10406 0 1541000 -200.10406 -200.10406 0.010539102 0.0078162003 0.0058715585 0.017929548 -200.10406 0 1541100 -200.10406 -200.10406 0.0079845427 0.0059655962 0.0048477012 0.013140331 -200.10406 0 1541200 -200.10406 -200.10406 0.0004645265 -0.0012663576 0.0010983396 0.0015615975 -200.10406 0 1541300 -200.10406 -200.10406 0.00093380702 0.0012388948 0.0015353271 2.7199144e-05 -200.10406 0 1541325 -200.10406 -200.10406 4.9275045e-05 -4.308557e-06 -1.3551135e-05 0.00016568483 -200.10406 0 Loop time of 16.8134 on 1 procs for 1606 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.103504872 -200.104056775 -200.104056775 Force two-norm initial, final = 0.299338 1.26785e-06 Force max component initial, final = 0.264275 6.72039e-07 Final line search alpha, max atom move = 1 6.72039e-07 Iterations, force evaluations = 1606 3212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.67 | 15.67 | 15.67 | 0.0 | 93.20 Neigh | 0.16048 | 0.16048 | 0.16048 | 0.0 | 0.95 Comm | 0.26985 | 0.26985 | 0.26985 | 0.0 | 1.60 Output | 0.00091624 | 0.00091624 | 0.00091624 | 0.0 | 0.01 Modify | 0.0032954 | 0.0032954 | 0.0032954 | 0.0 | 0.02 Other | | 0.709 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74754 ave 74754 max 74754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74754 Ave neighs/atom = 644.431 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 : 1541325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541325 -200.08218 -200.08218 7.4866132 -21.621547 0.85950921 43.221877 -200.08218 0 1541400 -200.08242 -200.08242 -0.40731074 -0.29050814 -0.042933978 -0.88849009 -200.08242 0 1541500 -200.08242 -200.08242 0.022074094 0.091548122 -0.11846427 0.09313843 -200.08242 0 1541600 -200.08242 -200.08242 -0.074087728 -0.22950615 -0.019176019 0.026418988 -200.08242 0 1541700 -200.08242 -200.08242 -0.051083647 -0.16517072 -0.24376284 0.25568262 -200.08242 0 1541800 -200.08242 -200.08242 0.033722216 0.026836958 0.051428512 0.022901177 -200.08242 0 1541900 -200.08242 -200.08242 0.0034522988 0.002052884 0.0031773942 0.0051266182 -200.08242 0 1541912 -200.08242 -200.08242 -0.0026612921 -0.00078656281 -0.0018673827 -0.005329931 -200.08242 0 Loop time of 6.26657 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 = -200.082176151 -200.08242174 -200.08242174 Force two-norm initial, final = 0.198859 2.68881e-05 Force max component initial, final = 0.17535 2.16221e-05 Final line search alpha, max atom move = 1 2.16221e-05 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.75 | 5.75 | 5.75 | 0.0 | 91.76 Neigh | 0.14048 | 0.14048 | 0.14048 | 0.0 | 2.24 Comm | 0.10906 | 0.10906 | 0.10906 | 0.0 | 1.74 Output | 0.008538 | 0.008538 | 0.008538 | 0.0 | 0.14 Modify | 0.001215 | 0.001215 | 0.001215 | 0.0 | 0.02 Other | | 0.2573 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74742 ave 74742 max 74742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74742 Ave neighs/atom = 644.328 Neighbor list builds = 52 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1541912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541912 -200.07224 -200.07224 3.3732298 -10.276373 0.45489305 19.94117 -200.07224 0 1542000 -200.0723 -200.0723 -0.05082795 0.031458017 -0.052127827 -0.13181404 -200.0723 0 1542100 -200.0723 -200.0723 0.038139456 0.027398263 0.037168573 0.049851531 -200.0723 0 1542200 -200.0723 -200.0723 0.014342442 0.035415224 0.032582094 -0.024969991 -200.0723 0 1542300 -200.0723 -200.0723 0.016556862 0.017574622 -0.0057504953 0.037846459 -200.0723 0 1542400 -200.0723 -200.0723 -0.0082647358 -0.00084856369 -0.0057450126 -0.018200631 -200.0723 0 1542430 -200.0723 -200.0723 0.0017743494 0.00054997698 0.0034600099 0.0013130614 -200.0723 0 Loop time of 5.41816 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 = -200.072242865 -200.07230049 -200.07230049 Force two-norm initial, final = 0.092431 1.61533e-05 Force max component initial, final = 0.0809068 1.40385e-05 Final line search alpha, max atom move = 1 1.40385e-05 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0795 | 5.0795 | 5.0795 | 0.0 | 93.75 Neigh | 0.023096 | 0.023096 | 0.023096 | 0.0 | 0.43 Comm | 0.09662 | 0.09662 | 0.09662 | 0.0 | 1.78 Output | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.01 Modify | 0.0010517 | 0.0010517 | 0.0010517 | 0.0 | 0.02 Other | | 0.2175 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9378 ave 9378 max 9378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74714 ave 74714 max 74714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74714 Ave neighs/atom = 644.086 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 : 1542430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542430 -200.07393 -200.07393 -0.61430207 1.4935764 -0.081251549 -3.255231 -200.07393 0 1542500 -200.07394 -200.07394 -0.071828348 -0.064755088 -0.083290858 -0.067439099 -200.07394 0 1542600 -200.07394 -200.07394 0.043905044 0.072963624 0.10806512 -0.049313611 -200.07394 0 1542700 -200.07394 -200.07394 -0.027258724 -0.067436403 -0.028950944 0.014611176 -200.07394 0 1542800 -200.07394 -200.07394 -0.0047019716 0.0030201799 -0.01095511 -0.0061709849 -200.07394 0 1542900 -200.07394 -200.07394 0.0015413989 0.00028791787 -0.00021947554 0.0045557543 -200.07394 0 1543000 -200.07394 -200.07394 -0.00013150132 0.0014780691 0.0034594389 -0.005332012 -200.07394 0 1543100 -200.07394 -200.07394 0.00063625732 0.0010411862 0.00067736122 0.00019022454 -200.07394 0 1543200 -200.07394 -200.07394 3.3162889e-07 1.2836022e-05 -1.2533446e-05 6.9231067e-07 -200.07394 0 1543300 -200.07394 -200.07394 1.4389479e-08 1.075268e-08 5.9963556e-08 -2.7547799e-08 -200.07394 0 1543382 -200.07394 -200.07394 2.6566554e-09 1.7864879e-09 -4.0007016e-09 1.018418e-08 -200.07394 0 Loop time of 9.89506 on 1 procs for 952 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.073931102 -200.073937955 -200.073937955 Force two-norm initial, final = 0.0155548 4.8857e-11 Force max component initial, final = 0.0132079 4.13217e-11 Final line search alpha, max atom move = 1 4.13217e-11 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3202 | 9.3202 | 9.3202 | 0.0 | 94.19 Neigh | 0.019943 | 0.019943 | 0.019943 | 0.0 | 0.20 Comm | 0.15772 | 0.15772 | 0.15772 | 0.0 | 1.59 Output | 0.00052738 | 0.00052738 | 0.00052738 | 0.0 | 0.01 Modify | 0.0019772 | 0.0019772 | 0.0019772 | 0.0 | 0.02 Other | | 0.3947 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74710 ave 74710 max 74710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74710 Ave neighs/atom = 644.052 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 : 1543382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543382 -200.0872 -200.0872 -4.7047707 13.161289 -0.59444141 -26.68116 -200.0872 0 1543400 -200.08728 -200.08728 2.2692267 2.3030948 -2.973308 7.4778934 -200.08728 0 1543500 -200.0873 -200.0873 1.2755919 1.7601132 1.6776256 0.38903692 -200.0873 0 1543600 -200.0873 -200.0873 -0.045856448 -0.021715696 -0.016030795 -0.099822854 -200.0873 0 1543700 -200.0873 -200.0873 0.15551118 0.18945184 0.18651427 0.090567441 -200.0873 0 1543800 -200.0873 -200.0873 -0.025701518 -0.032791887 -0.025547968 -0.018764699 -200.0873 0 1543900 -200.0873 -200.0873 0.005886296 0.0053982878 0.0037763183 0.0084842818 -200.0873 0 1544000 -200.0873 -200.0873 0.013875048 0.033338791 0.01423651 -0.0059501583 -200.0873 0 1544100 -200.0873 -200.0873 -0.0002818935 0.00013496783 -9.0306545e-05 -0.00089034179 -200.0873 0 1544200 -200.0873 -200.0873 -0.00013451206 -1.4365794e-05 2.369494e-05 -0.00041286533 -200.0873 0 1544300 -200.0873 -200.0873 -0.0001147866 -6.1893749e-05 4.3832657e-05 -0.0003262987 -200.0873 0 1544355 -200.0873 -200.0873 -0.00073821954 -0.00057025021 -0.0014584852 -0.00018592318 -200.0873 0 Loop time of 10.2005 on 1 procs for 973 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.087204099 -200.0873004 -200.0873004 Force two-norm initial, final = 0.12245 6.54398e-06 Force max component initial, final = 0.108256 5.91748e-06 Final line search alpha, max atom move = 1 5.91748e-06 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6148 | 9.6148 | 9.6148 | 0.0 | 94.26 Neigh | 0.050563 | 0.050563 | 0.050563 | 0.0 | 0.50 Comm | 0.14649 | 0.14649 | 0.14649 | 0.0 | 1.44 Output | 0.00057364 | 0.00057364 | 0.00057364 | 0.0 | 0.01 Modify | 0.0019686 | 0.0019686 | 0.0019686 | 0.0 | 0.02 Other | | 0.3861 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74698 ave 74698 max 74698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74698 Ave neighs/atom = 643.948 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 : 1544355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544355 -200.11175 -200.11175 -8.420983 24.242364 -0.87115896 -48.634154 -200.11175 0 1544400 -200.11203 -200.11203 0.82744581 -0.40751906 1.1892716 1.7005849 -200.11203 0 1544500 -200.11207 -200.11207 0.025076417 0.023927166 0.24218755 -0.19088547 -200.11207 0 1544600 -200.11207 -200.11207 -0.54630768 -0.63760599 -0.39768167 -0.60363538 -200.11207 0 1544700 -200.11207 -200.11207 0.070486348 0.095997183 0.071159512 0.044302349 -200.11207 0 1544800 -200.11207 -200.11207 0.10673125 0.1468906 0.12637849 0.046924654 -200.11207 0 1544900 -200.11207 -200.11207 -0.045114362 -0.050190307 -0.075470712 -0.0096820677 -200.11207 0 1545000 -200.11207 -200.11207 0.013125017 0.038380361 0.053789835 -0.052795144 -200.11207 0 1545100 -200.11207 -200.11207 -0.012465888 -0.015651821 -0.022752313 0.0010064709 -200.11207 0 1545200 -200.11207 -200.11207 -0.031953483 -0.044885282 -0.036753776 -0.014221391 -200.11207 0 1545300 -200.11207 -200.11207 -0.00013282882 -0.0090304424 -0.017274046 0.025906002 -200.11207 0 1545400 -200.11207 -200.11207 0.0029014925 0.0013792356 -0.00081481026 0.0081400523 -200.11207 0 1545500 -200.11207 -200.11207 0.0012109946 0.0018761211 0.0014697131 0.00028714962 -200.11207 0 1545600 -200.11207 -200.11207 -0.002118713 -0.003496102 -0.003954123 0.001094086 -200.11207 0 1545700 -200.11207 -200.11207 -0.0023383821 -0.0037350423 -0.0040430896 0.00076298576 -200.11207 0 1545800 -200.11207 -200.11207 -0.00051126886 -0.0016059149 -0.0025512341 0.0026233424 -200.11207 0 1545900 -200.11207 -200.11207 6.2549517e-05 0.0020431143 0.00091598142 -0.0027714472 -200.11207 0 1546000 -200.11207 -200.11207 -3.7271722e-07 -0.00019937586 -0.00019736843 0.00039562614 -200.11207 0 1546100 -200.11207 -200.11207 -0.00033437045 -0.00035382498 -0.00020496299 -0.00044432338 -200.11207 0 1546200 -200.11207 -200.11207 -1.7273794e-07 -9.0023512e-07 -7.2045791e-07 1.1024792e-06 -200.11207 0 1546300 -200.11207 -200.11207 2.5133784e-07 1.9517428e-07 2.283279e-07 3.3051133e-07 -200.11207 0 1546400 -200.11207 -200.11207 3.2295717e-08 1.6659087e-07 1.8471067e-07 -2.5441439e-07 -200.11207 0 1546500 -200.11207 -200.11207 -8.3489594e-09 -3.9863215e-08 3.0671852e-08 -1.5855515e-08 -200.11207 0 1546577 -200.11207 -200.11207 -2.0387554e-09 -1.9785869e-08 2.2625284e-08 -8.9556814e-09 -200.11207 0 Loop time of 23.3754 on 1 procs for 2222 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.111753004 -200.112067716 -200.112067716 Force two-norm initial, final = 0.223551 1.28147e-10 Force max component initial, final = 0.197318 9.17912e-11 Final line search alpha, max atom move = 1 9.17912e-11 Iterations, force evaluations = 2222 4441 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.895 | 21.895 | 21.895 | 0.0 | 93.67 Neigh | 0.21455 | 0.21455 | 0.21455 | 0.0 | 0.92 Comm | 0.34238 | 0.34238 | 0.34238 | 0.0 | 1.46 Output | 0.0012844 | 0.0012844 | 0.0012844 | 0.0 | 0.01 Modify | 0.004493 | 0.004493 | 0.004493 | 0.0 | 0.02 Other | | 0.9174 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9370 ave 9370 max 9370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74734 ave 74734 max 74734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74734 Ave neighs/atom = 644.259 Neighbor list builds = 83 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1546577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546577 -200.14698 -200.14698 -12.048552 33.680745 -0.92394325 -68.902458 -200.14698 0 1546600 -200.14746 -200.14746 -4.3304055 -3.4128878 -0.38559089 -9.1927378 -200.14746 0 1546700 -200.14761 -200.14761 0.46688246 1.0514746 0.53335525 -0.18418246 -200.14761 0 1546800 -200.14762 -200.14762 0.25430543 0.027502647 0.24402075 0.49139289 -200.14762 0 1546900 -200.14762 -200.14762 0.0070192172 0.14230412 0.02031879 -0.14156525 -200.14762 0 1547000 -200.14762 -200.14762 -0.069062416 -0.060475515 -0.087445352 -0.05926638 -200.14762 0 1547100 -200.14762 -200.14762 0.017975678 0.0028422234 0.0039839343 0.047100876 -200.14762 0 1547200 -200.14762 -200.14762 0.0014331398 0.036649876 0.00059768036 -0.032948137 -200.14762 0 1547300 -200.14762 -200.14762 -0.027797604 -0.032374545 -0.024718326 -0.026299942 -200.14762 0 1547400 -200.14762 -200.14762 -0.0046997506 -0.0099653062 -0.012626269 0.0084923236 -200.14762 0 1547500 -200.14762 -200.14762 -0.00340613 -0.0055990153 -0.0041521779 -0.00046719697 -200.14762 0 1547600 -200.14762 -200.14762 -0.00063279499 0.0048824986 -0.0029947209 -0.0037861627 -200.14762 0 1547700 -200.14762 -200.14762 0.0010051037 -0.00086152493 0.00052383923 0.0033529969 -200.14762 0 1547800 -200.14762 -200.14762 -8.7715906e-06 6.2005144e-06 2.3814193e-05 -5.6329479e-05 -200.14762 0 1547900 -200.14762 -200.14762 -2.3061636e-08 -1.475264e-07 -6.2498023e-07 7.0332173e-07 -200.14762 0 1548000 -200.14762 -200.14762 -1.3236661e-08 3.5573062e-08 -3.766788e-08 -3.7615166e-08 -200.14762 0 1548025 -200.14762 -200.14762 3.7841036e-08 -1.8301957e-07 2.0511638e-07 9.1426295e-08 -200.14762 0 Loop time of 15.3197 on 1 procs for 1448 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.146981021 -200.147619558 -200.147619558 Force two-norm initial, final = 0.315504 1.17788e-09 Force max component initial, final = 0.279526 8.32062e-10 Final line search alpha, max atom move = 1 8.32062e-10 Iterations, force evaluations = 1448 2896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.152 | 14.152 | 14.152 | 0.0 | 92.38 Neigh | 0.24526 | 0.24526 | 0.24526 | 0.0 | 1.60 Comm | 0.23726 | 0.23726 | 0.23726 | 0.0 | 1.55 Output | 0.00086641 | 0.00086641 | 0.00086641 | 0.0 | 0.01 Modify | 0.011131 | 0.011131 | 0.011131 | 0.0 | 0.07 Other | | 0.6731 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74818 ave 74818 max 74818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74818 Ave neighs/atom = 644.983 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 : 1548025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548025 -200.1919 -200.1919 -15.518905 41.87536 -1.1080217 -87.324052 -200.1919 0 1548100 -200.19289 -200.19289 -0.88456504 -2.4153766 -6.5289882 6.2906697 -200.19289 0 1548200 -200.19294 -200.19294 -0.022357093 -0.37781038 0.22473613 0.086002968 -200.19294 0 1548300 -200.19294 -200.19294 0.05203576 -0.14395365 0.18224139 0.11781954 -200.19294 0 1548400 -200.19294 -200.19294 -0.051888122 0.27158682 -0.79281987 0.36556868 -200.19294 0 1548500 -200.19294 -200.19294 0.011810783 0.067091495 -0.0007049392 -0.030954207 -200.19294 0 1548600 -200.19294 -200.19294 -0.0016267949 -0.0032281173 -0.0071356056 0.0054833381 -200.19294 0 1548700 -200.19294 -200.19294 0.00087107535 -0.0039722211 -0.00092633251 0.0075117797 -200.19294 0 1548800 -200.19294 -200.19294 0.00070138084 0.00075891357 0.00069874001 0.00064648896 -200.19294 0 1548900 -200.19294 -200.19294 9.9047012e-08 8.5181709e-08 1.1127772e-07 1.0068161e-07 -200.19294 0 1548936 -200.19294 -200.19294 -9.2011795e-09 3.1894266e-08 1.6378304e-08 -7.5876109e-08 -200.19294 0 Loop time of 9.84141 on 1 procs for 911 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.191903254 -200.19293912 -200.19293912 Force two-norm initial, final = 0.398363 3.4115e-10 Force max component initial, final = 0.354212 3.07814e-10 Final line search alpha, max atom move = 1 3.07814e-10 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9408 | 8.9408 | 8.9408 | 0.0 | 90.85 Neigh | 0.34413 | 0.34413 | 0.34413 | 0.0 | 3.50 Comm | 0.18524 | 0.18524 | 0.18524 | 0.0 | 1.88 Output | 0.00052619 | 0.00052619 | 0.00052619 | 0.0 | 0.01 Modify | 0.0018563 | 0.0018563 | 0.0018563 | 0.0 | 0.02 Other | | 0.3688 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74854 ave 74854 max 74854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74854 Ave neighs/atom = 645.293 Neighbor list builds = 123 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1548936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548936 -200.24514 -200.24514 -17.963536 48.50246 -0.57376295 -101.8193 -200.24514 0 1549000 -200.24652 -200.24652 -0.42867709 -1.4947211 -0.7026855 0.91137531 -200.24652 0 1549100 -200.24658 -200.24658 0.28713215 0.083527793 0.27784488 0.5000238 -200.24658 0 1549200 -200.24658 -200.24658 0.055534172 -0.30992526 0.2426032 0.23392458 -200.24658 0 1549300 -200.24658 -200.24658 0.029177311 -0.0024822114 0.025227445 0.0647867 -200.24658 0 1549400 -200.24658 -200.24658 -0.075486081 -0.022826389 -0.10438071 -0.099251145 -200.24658 0 1549500 -200.24658 -200.24658 -0.0036671904 -0.0052733376 -0.0078079774 0.0020797439 -200.24658 0 1549600 -200.24658 -200.24658 0.00014401683 -0.0011421904 -0.00026225908 0.0018365 -200.24658 0 1549700 -200.24658 -200.24658 7.7961398e-06 7.0589334e-05 0.00012230965 -0.00016951056 -200.24658 0 1549800 -200.24658 -200.24658 2.2106892e-06 8.7684944e-06 7.2591742e-06 -9.3956011e-06 -200.24658 0 1549900 -200.24658 -200.24658 -4.644474e-09 -6.9120634e-09 8.4465849e-08 -9.1487208e-08 -200.24658 0 1549913 -200.24658 -200.24658 2.897972e-07 5.7521559e-07 4.2968319e-07 -1.3550717e-07 -200.24658 0 Loop time of 10.4227 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 = -200.245135892 -200.246578837 -200.246578837 Force two-norm initial, final = 0.463922 2.96854e-09 Force max component initial, final = 0.412941 2.33184e-09 Final line search alpha, max atom move = 1 2.33184e-09 Iterations, force evaluations = 977 1953 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6227 | 9.6227 | 9.6227 | 0.0 | 92.32 Neigh | 0.23249 | 0.23249 | 0.23249 | 0.0 | 2.23 Comm | 0.16267 | 0.16267 | 0.16267 | 0.0 | 1.56 Output | 0.0006175 | 0.0006175 | 0.0006175 | 0.0 | 0.01 Modify | 0.0019457 | 0.0019457 | 0.0019457 | 0.0 | 0.02 Other | | 0.4023 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74910 ave 74910 max 74910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74910 Ave neighs/atom = 645.776 Neighbor list builds = 90 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1549913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549913 -200.30477 -200.30477 -20.295289 51.810587 0.17622712 -112.87268 -200.30477 0 1550000 -200.30652 -200.30652 1.5139583 1.2038626 2.8048151 0.53319719 -200.30652 0 1550100 -200.30655 -200.30655 0.0105332 -2.2112822 0.64170539 1.6011764 -200.30655 0 1550200 -200.30656 -200.30656 -0.66378917 -0.81380946 -0.1813269 -0.99623114 -200.30656 0 1550300 -200.30657 -200.30657 -0.72700627 -1.1123825 -0.99949631 -0.069139978 -200.30657 0 1550400 -200.30657 -200.30657 0.17073602 0.081417268 0.25936808 0.17142271 -200.30657 0 1550500 -200.30657 -200.30657 0.016872883 0.017152287 0.017114939 0.016351422 -200.30657 0 1550600 -200.30657 -200.30657 8.7631247e-06 -0.0069466379 -0.0037118302 0.010684757 -200.30657 0 1550692 -200.30657 -200.30657 0.0030393459 -0.0010122054 0.0016508081 0.0084794352 -200.30657 0 Loop time of 8.91553 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 = -200.30476772 -200.306572822 -200.306572822 Force two-norm initial, final = 0.510897 3.53783e-05 Force max component initial, final = 0.457679 3.43888e-05 Final line search alpha, max atom move = 1 3.43888e-05 Iterations, force evaluations = 779 1557 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7026 | 7.7026 | 7.7026 | 0.0 | 86.40 Neigh | 0.70476 | 0.70476 | 0.70476 | 0.0 | 7.90 Comm | 0.15594 | 0.15594 | 0.15594 | 0.0 | 1.75 Output | 0.00041485 | 0.00041485 | 0.00041485 | 0.0 | 0.00 Modify | 0.0016358 | 0.0016358 | 0.0016358 | 0.0 | 0.02 Other | | 0.3501 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74918 ave 74918 max 74918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74918 Ave neighs/atom = 645.845 Neighbor list builds = 250 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1550692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550692 -200.36832 -200.36832 -21.124806 52.713655 2.2111413 -118.29921 -200.36832 0 1550700 -200.36964 -200.36964 -2.2519902 2.8896849 -0.77045916 -8.8751963 -200.36964 0 1550800 -200.3703 -200.3703 -2.6072639 -0.78734641 -1.6868908 -5.3475544 -200.3703 0 1550900 -200.37035 -200.37035 0.33764128 0.24224763 0.29992918 0.47074703 -200.37035 0 1551000 -200.37035 -200.37035 0.17588486 0.050996709 -0.091807093 0.56846496 -200.37035 0 1551100 -200.37036 -200.37036 0.11405508 0.16266134 0.0033890942 0.17611482 -200.37036 0 1551200 -200.37036 -200.37036 0.055640714 -0.047475101 0.18850681 0.025890427 -200.37036 0 1551300 -200.37036 -200.37036 0.050818763 0.043367184 -0.0036440636 0.11273317 -200.37036 0 1551400 -200.37036 -200.37036 0.03351681 -0.052434883 0.25360043 -0.10061511 -200.37036 0 1551500 -200.37036 -200.37036 -0.0003688824 0.0012840377 -0.0003136242 -0.0020770607 -200.37036 0 1551600 -200.37036 -200.37036 0.0014372515 0.0019401702 0.0015899328 0.00078165154 -200.37036 0 1551700 -200.37036 -200.37036 0.00013738337 -0.00014602894 0.00019299807 0.00036518099 -200.37036 0 1551800 -200.37036 -200.37036 4.5808106e-08 1.0111538e-06 2.3118082e-07 -1.1049103e-06 -200.37036 0 1551900 -200.37036 -200.37036 3.9123625e-06 4.0645576e-06 5.8776422e-06 1.7948879e-06 -200.37036 0 1552000 -200.37036 -200.37036 6.1295194e-07 2.4385689e-07 7.3957116e-07 8.5542776e-07 -200.37036 0 1552100 -200.37036 -200.37036 -2.8827324e-10 5.9843667e-09 -1.1044473e-08 4.1952865e-09 -200.37036 0 1552200 -200.37036 -200.37036 -1.7259801e-10 -2.0842185e-09 8.9125751e-10 6.7516691e-10 -200.37036 0 1552300 -200.37036 -200.37036 -5.8829512e-10 -1.2985877e-09 -3.9785063e-10 -6.8447025e-11 -200.37036 0 1552400 -200.37036 -200.37036 9.5110741e-10 -4.1161885e-10 1.9628638e-09 1.3020773e-09 -200.37036 0 1552500 -200.37036 -200.37036 -2.9442733e-09 -3.0919492e-09 -3.2492553e-10 -5.4159452e-09 -200.37036 0 1552600 -200.37036 -200.37036 7.092647e-10 8.3012152e-10 1.3855748e-10 1.1591151e-09 -200.37036 0 1552601 -200.37036 -200.37036 -6.0703333e-12 -1.0061578e-09 -6.5742473e-11 1.0536893e-09 -200.37036 0 Loop time of 20.2396 on 1 procs for 1909 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.368318468 -200.370356913 -200.370356913 Force two-norm initial, final = 0.532936 5.9639e-12 Force max component initial, final = 0.479579 4.27248e-12 Final line search alpha, max atom move = 1 4.27248e-12 Iterations, force evaluations = 1909 3817 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.721 | 18.721 | 18.721 | 0.0 | 92.50 Neigh | 0.38701 | 0.38701 | 0.38701 | 0.0 | 1.91 Comm | 0.34288 | 0.34288 | 0.34288 | 0.0 | 1.69 Output | 0.0011399 | 0.0011399 | 0.0011399 | 0.0 | 0.01 Modify | 0.00388 | 0.00388 | 0.00388 | 0.0 | 0.02 Other | | 0.7835 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74778 ave 74778 max 74778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74778 Ave neighs/atom = 644.638 Neighbor list builds = 128 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1552601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552601 -200.43269 -200.43269 -21.085235 49.650528 4.6358191 -117.54205 -200.43269 0 1552700 -200.43474 -200.43474 -0.76480693 -2.2632725 0.67547448 -0.70662277 -200.43474 0 1552800 -200.43475 -200.43475 -1.1202216 -1.0083232 -1.4179838 -0.93435766 -200.43475 0 1552900 -200.43476 -200.43476 0.75093877 1.9244123 0.78762059 -0.45921661 -200.43476 0 1553000 -200.43477 -200.43477 0.1658302 0.04602488 0.36347289 0.087992838 -200.43477 0 1553100 -200.43477 -200.43477 0.035428909 0.037666981 0.0077422268 0.060877518 -200.43477 0 1553200 -200.43477 -200.43477 -0.05399094 -0.034965306 -0.080254214 -0.046753301 -200.43477 0 1553300 -200.43477 -200.43477 0.0056623194 0.0034454343 0.00090980517 0.012631719 -200.43477 0 1553400 -200.43477 -200.43477 -0.0009991762 0.00067306039 -0.00092550432 -0.0027450847 -200.43477 0 1553500 -200.43477 -200.43477 -2.1651154e-06 -7.3116695e-06 -2.7002536e-06 3.516577e-06 -200.43477 0 1553548 -200.43477 -200.43477 1.1499911e-05 1.8690396e-05 2.0176013e-06 1.3791737e-05 -200.43477 0 Loop time of 10.1593 on 1 procs for 947 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.432689928 -200.434768141 -200.434768141 Force two-norm initial, final = 0.525523 9.45811e-08 Force max component initial, final = 0.476404 7.57144e-08 Final line search alpha, max atom move = 1 7.57144e-08 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3755 | 9.3755 | 9.3755 | 0.0 | 92.29 Neigh | 0.23548 | 0.23548 | 0.23548 | 0.0 | 2.32 Comm | 0.18463 | 0.18463 | 0.18463 | 0.0 | 1.82 Output | 0.00052667 | 0.00052667 | 0.00052667 | 0.0 | 0.01 Modify | 0.0019381 | 0.0019381 | 0.0019381 | 0.0 | 0.02 Other | | 0.3612 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9353 ave 9353 max 9353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74830 ave 74830 max 74830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74830 Ave neighs/atom = 645.086 Neighbor list builds = 92 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1553548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1553548 -200.49422 -200.49422 -19.970871 43.145803 7.8458725 -110.90429 -200.49422 0 1553600 -200.49603 -200.49603 -0.15306667 -0.51976928 0.22898917 -0.16841989 -200.49603 0 1553700 -200.49612 -200.49612 0.1544645 -0.054788101 0.12334509 0.3948365 -200.49612 0 1553800 -200.49612 -200.49612 -0.0026273691 -0.087499848 0.075375143 0.0042425985 -200.49612 0 1553900 -200.49612 -200.49612 0.11209093 0.73325232 -0.40580662 0.0088270803 -200.49612 0 1554000 -200.49612 -200.49612 -0.012146423 -0.070452304 0.059264164 -0.025251131 -200.49612 0 1554100 -200.49612 -200.49612 0.014161612 0.041267617 -0.01552764 0.016744859 -200.49612 0 1554200 -200.49612 -200.49612 0.004096372 -0.013156935 0.020539465 0.0049065859 -200.49612 0 1554300 -200.49612 -200.49612 -3.1102138e-05 0.00013329817 -0.00015400043 -7.2604146e-05 -200.49612 0 1554400 -200.49612 -200.49612 -8.1913736e-06 -1.5085262e-05 -5.3294902e-07 -8.9559097e-06 -200.49612 0 1554500 -200.49612 -200.49612 -1.0416881e-05 -2.1890674e-06 -1.1580222e-05 -1.7481354e-05 -200.49612 0 1554511 -200.49612 -200.49612 4.8890017e-06 -3.5881524e-07 9.5529816e-06 5.4728387e-06 -200.49612 0 Loop time of 10.2375 on 1 procs for 963 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.494224209 -200.496121696 -200.496121696 Force two-norm initial, final = 0.491008 4.52816e-08 Force max component initial, final = 0.449403 3.87043e-08 Final line search alpha, max atom move = 1 3.87043e-08 Iterations, force evaluations = 963 1925 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4334 | 9.4334 | 9.4334 | 0.0 | 92.15 Neigh | 0.20389 | 0.20389 | 0.20389 | 0.0 | 1.99 Comm | 0.17201 | 0.17201 | 0.17201 | 0.0 | 1.68 Output | 0.00057697 | 0.00057697 | 0.00057697 | 0.0 | 0.01 Modify | 0.002001 | 0.002001 | 0.002001 | 0.0 | 0.02 Other | | 0.4256 | | | 4.16 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: 74894 ave 74894 max 74894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74894 Ave neighs/atom = 645.638 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 : 1554511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554511 -200.54894 -200.54894 -17.356678 32.944831 11.88451 -96.899374 -200.54894 0 1554600 -200.55039 -200.55039 -8.1608224 -8.0506195 -6.0499313 -10.381916 -200.55039 0 1554700 -200.55042 -200.55042 -0.72823858 -0.93996325 -0.28834477 -0.95640771 -200.55042 0 1554800 -200.55042 -200.55042 0.091908497 0.27088008 0.10651376 -0.10166834 -200.55042 0 1554900 -200.55042 -200.55042 0.0011723154 -0.0049842118 -9.5000429e-05 0.0085961584 -200.55042 0 1555000 -200.55042 -200.55042 0.0039020998 0.0042814825 0.0086240919 -0.0011992749 -200.55042 0 1555100 -200.55042 -200.55042 0.0001147411 0.00014633521 2.4656263e-05 0.00017323182 -200.55042 0 1555200 -200.55042 -200.55042 1.0700498e-06 -1.0390973e-05 -3.2839036e-06 1.6885025e-05 -200.55042 0 1555300 -200.55042 -200.55042 4.0359452e-09 -5.9874974e-08 7.5072452e-08 -3.0896422e-09 -200.55042 0 1555362 -200.55042 -200.55042 -3.8254817e-09 -2.9265031e-09 -5.0031801e-09 -3.5467619e-09 -200.55042 0 Loop time of 9.22014 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 = -200.548936222 -200.550422909 -200.550422909 Force two-norm initial, final = 0.424449 4.12762e-11 Force max component initial, final = 0.392574 2.02664e-11 Final line search alpha, max atom move = 1 2.02664e-11 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4279 | 8.4279 | 8.4279 | 0.0 | 91.41 Neigh | 0.30279 | 0.30279 | 0.30279 | 0.0 | 3.28 Comm | 0.12776 | 0.12776 | 0.12776 | 0.0 | 1.39 Output | 0.00049782 | 0.00049782 | 0.00049782 | 0.0 | 0.01 Modify | 0.0017331 | 0.0017331 | 0.0017331 | 0.0 | 0.02 Other | | 0.3595 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74870 ave 74870 max 74870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74870 Ave neighs/atom = 645.431 Neighbor list builds = 109 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 : 1555362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1555362 -200.59289 -200.59289 -14.196429 18.883068 16.048426 -77.520782 -200.59289 0 1555400 -200.59378 -200.59378 -0.81911843 -1.5043419 -1.3089923 0.35597895 -200.59378 0 1555500 -200.59384 -200.59384 -0.68185522 0.73685029 -2.585412 -0.19700394 -200.59384 0 1555600 -200.59384 -200.59384 0.1125525 0.5472617 0.19832107 -0.40792527 -200.59384 0 1555700 -200.59385 -200.59385 0.45471822 0.62345693 0.59863696 0.14206078 -200.59385 0 1555800 -200.59385 -200.59385 -0.0088224612 -0.0021146742 -0.012040376 -0.012312333 -200.59385 0 1555900 -200.59385 -200.59385 -0.0036174073 -0.0067977167 -0.0017469247 -0.0023075806 -200.59385 0 1556000 -200.59385 -200.59385 -3.0044075e-05 -6.9094366e-05 -6.5789895e-06 -1.445887e-05 -200.59385 0 1556095 -200.59385 -200.59385 -4.7242456e-09 1.5319296e-07 -1.7088692e-09 -1.6565683e-07 -200.59385 0 Loop time of 7.81179 on 1 procs for 733 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.592887996 -200.593848433 -200.593848433 Force two-norm initial, final = 0.335384 5.45546e-09 Force max component initial, final = 0.314011 1.50185e-09 Final line search alpha, max atom move = 0.5 7.50926e-10 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2192 | 7.2192 | 7.2192 | 0.0 | 92.41 Neigh | 0.17068 | 0.17068 | 0.17068 | 0.0 | 2.18 Comm | 0.1252 | 0.1252 | 0.1252 | 0.0 | 1.60 Output | 0.00042415 | 0.00042415 | 0.00042415 | 0.0 | 0.01 Modify | 0.001483 | 0.001483 | 0.001483 | 0.0 | 0.02 Other | | 0.2948 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74870 ave 74870 max 74870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74870 Ave neighs/atom = 645.431 Neighbor list builds = 54 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1556095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556095 -200.62284 -200.62284 -9.5541628 2.6156204 20.774089 -52.052198 -200.62284 0 1556100 -200.62312 -200.62312 -4.5055834 -7.6985995 1.8099802 -7.6281308 -200.62312 0 1556200 -200.62326 -200.62326 0.78106669 2.0979881 1.3948925 -1.1496806 -200.62326 0 1556300 -200.62328 -200.62328 1.0448025 1.6901599 1.0294174 0.41483013 -200.62328 0 1556400 -200.62329 -200.62329 -0.36794905 -0.35351331 -0.62821823 -0.1221156 -200.62329 0 1556500 -200.62329 -200.62329 -0.044960031 -0.016853862 0.21615451 -0.33418075 -200.62329 0 1556600 -200.62329 -200.62329 -0.00063836077 -0.043856012 -0.010012154 0.051953083 -200.62329 0 1556700 -200.62329 -200.62329 0.078446683 0.15136655 0.084975484 -0.0010019826 -200.62329 0 1556800 -200.62329 -200.62329 -0.0077791484 0.00063388416 -0.012221752 -0.011749577 -200.62329 0 1556900 -200.62329 -200.62329 -0.012323351 -0.018626392 -0.011868751 -0.0064749113 -200.62329 0 1557000 -200.62329 -200.62329 -0.0038392363 -0.0022699884 0.012031127 -0.021278847 -200.62329 0 1557100 -200.62329 -200.62329 -0.002000716 0.0054088767 -0.0056728879 -0.0057381368 -200.62329 0 1557200 -200.62329 -200.62329 -0.0001814098 -0.00044511935 -0.00026022795 0.00016111791 -200.62329 0 1557300 -200.62329 -200.62329 -1.066034e-06 6.3675987e-07 -2.4728518e-06 -1.3620101e-06 -200.62329 0 1557334 -200.62329 -200.62329 -7.0613437e-07 -4.64205e-07 -6.9582351e-07 -9.5837461e-07 -200.62329 0 Loop time of 13.7016 on 1 procs for 1239 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.622838603 -200.623287631 -200.623287631 Force two-norm initial, final = 0.231119 5.76671e-09 Force max component initial, final = 0.210819 3.88203e-09 Final line search alpha, max atom move = 1 3.88203e-09 Iterations, force evaluations = 1239 2478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.261 | 12.261 | 12.261 | 0.0 | 89.48 Neigh | 0.71924 | 0.71924 | 0.71924 | 0.0 | 5.25 Comm | 0.21057 | 0.21057 | 0.21057 | 0.0 | 1.54 Output | 0.0007093 | 0.0007093 | 0.0007093 | 0.0 | 0.01 Modify | 0.0025675 | 0.0025675 | 0.0025675 | 0.0 | 0.02 Other | | 0.508 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74866 ave 74866 max 74866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74866 Ave neighs/atom = 645.397 Neighbor list builds = 250 Dangerous builds = 164 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1557334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557334 -200.63689 -200.63689 -4.6522042 -15.074472 25.25436 -24.136501 -200.63689 0 1557400 -200.637 -200.637 0.069254525 -0.04506976 0.069713357 0.18311998 -200.637 0 1557500 -200.637 -200.637 0.2740329 0.42165858 0.17448677 0.22595335 -200.637 0 1557600 -200.637 -200.637 0.086283748 0.12094298 0.11597909 0.021929177 -200.637 0 1557700 -200.637 -200.637 -0.0101326 -0.05559254 0.029595707 -0.0044009666 -200.637 0 1557800 -200.637 -200.637 0.001827453 0.001963012 0.0015276023 0.0019917446 -200.637 0 1557900 -200.637 -200.637 4.9071329e-05 0.00010257229 0.00010632437 -6.1682668e-05 -200.637 0 1558000 -200.637 -200.637 -7.4310371e-08 2.6220338e-07 -2.494108e-07 -2.3572369e-07 -200.637 0 1558059 -200.637 -200.637 8.1953837e-09 -3.2443462e-08 4.1391779e-08 1.5637834e-08 -200.637 0 Loop time of 7.6791 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 = linesearch alpha is zero Energy initial, next-to-last, final = -200.636891252 -200.637004476 -200.637004476 Force two-norm initial, final = 0.155435 2.90061e-09 Force max component initial, final = 0.102275 5.44062e-10 Final line search alpha, max atom move = 0.5 2.72031e-10 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.177 | 7.177 | 7.177 | 0.0 | 93.46 Neigh | 0.11155 | 0.11155 | 0.11155 | 0.0 | 1.45 Comm | 0.11304 | 0.11304 | 0.11304 | 0.0 | 1.47 Output | 0.0003984 | 0.0003984 | 0.0003984 | 0.0 | 0.01 Modify | 0.0014727 | 0.0014727 | 0.0014727 | 0.0 | 0.02 Other | | 0.2756 | | | 3.59 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: 74874 ave 74874 max 74874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74874 Ave neighs/atom = 645.466 Neighbor list builds = 32 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1558059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558059 -200.6349 -200.6349 0.81791588 -31.322162 29.353561 4.4223488 -200.6349 0 1558100 -200.63494 -200.63494 0.32333083 0.12890741 -0.54309929 1.3841844 -200.63494 0 1558200 -200.63494 -200.63494 0.03677544 0.088671109 -0.0048505454 0.026505755 -200.63494 0 1558300 -200.63494 -200.63494 0.027416168 -0.012620873 0.033732762 0.061136614 -200.63494 0 1558400 -200.63494 -200.63494 0.012488978 0.081515023 -0.082451769 0.038403681 -200.63494 0 1558500 -200.63494 -200.63494 -0.0063971264 -0.0097381248 0.003730711 -0.013183965 -200.63494 0 1558536 -200.63494 -200.63494 -0.0012077333 -0.00067512517 -0.0023552409 -0.00059283381 -200.63494 0 Loop time of 5.01875 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 = -200.634904416 -200.634940723 -200.634940723 Force two-norm initial, final = 0.1749 1.26853e-05 Force max component initial, final = 0.126843 9.53611e-06 Final line search alpha, max atom move = 1 9.53611e-06 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.719 | 4.719 | 4.719 | 0.0 | 94.03 Neigh | 0.031507 | 0.031507 | 0.031507 | 0.0 | 0.63 Comm | 0.07651 | 0.07651 | 0.07651 | 0.0 | 1.52 Output | 0.00028634 | 0.00028634 | 0.00028634 | 0.0 | 0.01 Modify | 0.00096941 | 0.00096941 | 0.00096941 | 0.0 | 0.02 Other | | 0.1905 | | | 3.80 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: 74770 ave 74770 max 74770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74770 Ave neighs/atom = 644.569 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1558536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558536 -200.6186 -200.6186 5.2746573 -45.467633 31.807267 29.484337 -200.6186 0 1558600 -200.61878 -200.61878 -0.49457641 -0.093892137 -1.6303521 0.24051496 -200.61878 0 1558700 -200.61878 -200.61878 0.053358672 0.0045683447 -0.10933439 0.26484206 -200.61878 0 1558800 -200.61878 -200.61878 -0.1360363 -0.16435973 0.1342157 -0.37796487 -200.61878 0 1558900 -200.61878 -200.61878 0.011270874 0.038987923 -0.052514979 0.047339676 -200.61878 0 1559000 -200.61878 -200.61878 -0.0017231678 0.0038068464 0.0084086532 -0.017385003 -200.61878 0 1559100 -200.61878 -200.61878 0.02620056 0.036882026 0.0029856407 0.038734012 -200.61878 0 1559200 -200.61878 -200.61878 0.018336008 0.015780617 0.026097375 0.013130032 -200.61878 0 1559300 -200.61878 -200.61878 -4.8987909e-05 0.00064682039 -0.00079837435 4.5902331e-06 -200.61878 0 1559320 -200.61878 -200.61878 -1.0078556e-05 -1.0770324e-05 -1.0839508e-05 -8.6258372e-06 -200.61878 0 Loop time of 8.24398 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 = linesearch alpha is zero Energy initial, next-to-last, final = -200.618596303 -200.618781956 -200.618781956 Force two-norm initial, final = 0.255629 2.41796e-07 Force max component initial, final = 0.184128 4.80315e-08 Final line search alpha, max atom move = 0.5 2.40157e-08 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6958 | 7.6958 | 7.6958 | 0.0 | 93.35 Neigh | 0.075128 | 0.075128 | 0.075128 | 0.0 | 0.91 Comm | 0.16314 | 0.16314 | 0.16314 | 0.0 | 1.98 Output | 0.00048018 | 0.00048018 | 0.00048018 | 0.0 | 0.01 Modify | 0.0097365 | 0.0097365 | 0.0097365 | 0.0 | 0.12 Other | | 0.2997 | | | 3.64 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: 74790 ave 74790 max 74790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74790 Ave neighs/atom = 644.741 Neighbor list builds = 22 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1559320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559320 -200.59108 -200.59108 9.1557769 -55.546457 33.037858 49.97593 -200.59108 0 1559400 -200.59152 -200.59152 0.70381986 -0.38354827 2.1428365 0.35217129 -200.59152 0 1559500 -200.59152 -200.59152 -0.0049486453 -0.71255818 0.4435937 0.25411854 -200.59152 0 1559600 -200.59152 -200.59152 0.17506892 0.39739621 0.24021449 -0.11240393 -200.59152 0 1559700 -200.59153 -200.59153 0.16529348 -0.13056614 0.34947253 0.27697403 -200.59153 0 1559800 -200.59153 -200.59153 0.11911493 0.078760255 0.11883034 0.15975418 -200.59153 0 1559900 -200.59153 -200.59153 0.01812097 0.03217612 -0.047527646 0.069714438 -200.59153 0 1560000 -200.59153 -200.59153 0.04945104 0.048454627 0.13658209 -0.036683599 -200.59153 0 1560100 -200.59153 -200.59153 -0.004372429 0.0042787205 -0.0029831911 -0.014412816 -200.59153 0 1560200 -200.59153 -200.59153 -0.0051726897 -0.0012648836 -0.010082687 -0.004170499 -200.59153 0 1560300 -200.59153 -200.59153 0.00010283366 -0.00021599289 -0.00022926743 0.00075376129 -200.59153 0 1560400 -200.59153 -200.59153 1.1467148e-05 1.1593917e-05 1.1674607e-05 1.113292e-05 -200.59153 0 1560416 -200.59153 -200.59153 -2.1255647e-07 -8.0524059e-07 -4.3668422e-07 6.0425539e-07 -200.59153 0 Loop time of 11.5297 on 1 procs for 1096 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.591081304 -200.591527001 -200.591527001 Force two-norm initial, final = 0.333313 2.76062e-08 Force max component initial, final = 0.224954 6.01294e-09 Final line search alpha, max atom move = 0.5 3.00647e-09 Iterations, force evaluations = 1096 2192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.825 | 10.825 | 10.825 | 0.0 | 93.89 Neigh | 0.13574 | 0.13574 | 0.13574 | 0.0 | 1.18 Comm | 0.15412 | 0.15412 | 0.15412 | 0.0 | 1.34 Output | 0.00064182 | 0.00064182 | 0.00064182 | 0.0 | 0.01 Modify | 0.0022182 | 0.0022182 | 0.0022182 | 0.0 | 0.02 Other | | 0.4116 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74750 ave 74750 max 74750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74750 Ave neighs/atom = 644.397 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 : 1560416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1560416 -200.55625 -200.55625 11.557848 -61.781709 32.621909 63.833344 -200.55625 0 1560500 -200.55691 -200.55691 0.43046227 1.9819668 0.11248567 -0.80306564 -200.55691 0 1560600 -200.55693 -200.55693 -0.25067572 -0.43869326 -0.6617012 0.3483673 -200.55693 0 1560700 -200.55693 -200.55693 -0.0089015561 0.11159273 -0.046707925 -0.091589477 -200.55693 0 1560800 -200.55693 -200.55693 -0.019418312 -0.013120286 -0.043996626 -0.0011380228 -200.55693 0 1560900 -200.55693 -200.55693 -0.0083707219 -0.014460277 -0.028390211 0.017738323 -200.55693 0 1561000 -200.55693 -200.55693 0.02739174 0.040765717 -0.021191641 0.062601145 -200.55693 0 1561100 -200.55693 -200.55693 0.0025887555 -0.0030608798 0.011848231 -0.0010210848 -200.55693 0 1561200 -200.55693 -200.55693 -0.00022503159 0.000626687 -0.0021844951 0.00088271331 -200.55693 0 1561230 -200.55693 -200.55693 -8.0940869e-05 3.3993601e-06 -0.00010966477 -0.0001365572 -200.55693 0 Loop time of 8.74937 on 1 procs for 814 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.556250517 -200.55693368 -200.55693368 Force two-norm initial, final = 0.386684 1.21405e-06 Force max component initial, final = 0.258535 5.52999e-07 Final line search alpha, max atom move = 1 5.52999e-07 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1009 | 8.1009 | 8.1009 | 0.0 | 92.59 Neigh | 0.20524 | 0.20524 | 0.20524 | 0.0 | 2.35 Comm | 0.12393 | 0.12393 | 0.12393 | 0.0 | 1.42 Output | 0.00049782 | 0.00049782 | 0.00049782 | 0.0 | 0.01 Modify | 0.0016685 | 0.0016685 | 0.0016685 | 0.0 | 0.02 Other | | 0.3171 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74730 ave 74730 max 74730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74730 Ave neighs/atom = 644.224 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 : 1561230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1561230 -200.51811 -200.51811 12.794397 -62.651613 30.716488 70.318315 -200.51811 0 1561300 -200.51888 -200.51888 0.32422669 -0.96333283 1.6837815 0.25223143 -200.51888 0 1561400 -200.5189 -200.5189 0.45472409 1.788929 -0.6773146 0.25255784 -200.5189 0 1561500 -200.51891 -200.51891 -0.1298556 -0.96221629 0.048481679 0.5241678 -200.51891 0 1561600 -200.51891 -200.51891 0.030768415 0.051864469 0.057125587 -0.016684813 -200.51891 0 1561700 -200.51891 -200.51891 -0.0069953314 0.030601192 0.054822674 -0.10640986 -200.51891 0 1561800 -200.51891 -200.51891 0.016473255 -0.0031388498 -0.011738193 0.064296808 -200.51891 0 1561900 -200.51891 -200.51891 0.0082515116 0.0041206981 -0.0099056761 0.030539513 -200.51891 0 1562000 -200.51891 -200.51891 -0.015531799 -0.021384857 -0.029953796 0.0047432562 -200.51891 0 1562100 -200.51891 -200.51891 0.00026882548 -0.0024715502 0.0102546 -0.0069765732 -200.51891 0 1562200 -200.51891 -200.51891 -0.005306625 -0.0058896046 -0.0069201833 -0.0031100873 -200.51891 0 1562300 -200.51891 -200.51891 0.004332677 0.0060803904 -0.0029726335 0.0098902742 -200.51891 0 1562400 -200.51891 -200.51891 0.00029155229 0.00020463237 -0.00029295376 0.00096297825 -200.51891 0 1562500 -200.51891 -200.51891 0.00014641428 0.00018737024 -7.782072e-05 0.00032969332 -200.51891 0 1562600 -200.51891 -200.51891 0.00041463882 0.00020202276 0.00053024859 0.00051164509 -200.51891 0 1562690 -200.51891 -200.51891 -1.0672025e-07 1.3748741e-07 -1.2526694e-07 -3.3238121e-07 -200.51891 0 Loop time of 15.6294 on 1 procs for 1460 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.518114388 -200.518913989 -200.518913989 Force two-norm initial, final = 0.405187 5.21304e-08 Force max component initial, final = 0.284829 1.53132e-08 Final line search alpha, max atom move = 0.5 7.65658e-09 Iterations, force evaluations = 1460 2920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.46 | 14.46 | 14.46 | 0.0 | 92.52 Neigh | 0.38603 | 0.38603 | 0.38603 | 0.0 | 2.47 Comm | 0.21567 | 0.21567 | 0.21567 | 0.0 | 1.38 Output | 0.00083637 | 0.00083637 | 0.00083637 | 0.0 | 0.01 Modify | 0.0029831 | 0.0029831 | 0.0029831 | 0.0 | 0.02 Other | | 0.5639 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74670 ave 74670 max 74670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74670 Ave neighs/atom = 643.707 Neighbor list builds = 118 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1562690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1562690 -200.48028 -200.48028 12.760498 -59.796413 27.412298 70.665609 -200.48028 0 1562700 -200.48088 -200.48088 -2.4344121 -6.0397153 -2.3229586 1.0594376 -200.48088 0 1562800 -200.48105 -200.48105 1.2880367 1.9960982 -2.1839871 4.0519991 -200.48105 0 1562900 -200.48106 -200.48106 0.16138019 0.40727982 -0.14423231 0.22109304 -200.48106 0 1563000 -200.48106 -200.48106 -0.021924418 -0.36377459 -0.096564003 0.39456533 -200.48106 0 1563100 -200.48106 -200.48106 0.31502573 0.5720535 0.2608872 0.1121365 -200.48106 0 1563200 -200.48106 -200.48106 -0.045639269 -0.067899013 -0.05486209 -0.014156705 -200.48106 0 1563300 -200.48106 -200.48106 0.060319197 0.09435897 0.086317914 0.00028070814 -200.48106 0 1563400 -200.48106 -200.48106 -0.00026630693 0.00082851601 0.0024096428 -0.0040370796 -200.48106 0 1563500 -200.48106 -200.48106 -0.0050037099 0.0081375739 -0.020776922 -0.002371782 -200.48106 0 1563600 -200.48106 -200.48106 -0.0011039352 0.0056027328 -0.0044341855 -0.0044803528 -200.48106 0 1563700 -200.48106 -200.48106 0.00019149946 0.00086210432 5.8354091e-05 -0.00034596002 -200.48106 0 1563747 -200.48106 -200.48106 -8.6561509e-07 -2.0324115e-05 -1.5798777e-05 3.3526047e-05 -200.48106 0 Loop time of 11.2494 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.480278335 -200.481058233 -200.481058233 Force two-norm initial, final = 0.3951 7.83497e-07 Force max component initial, final = 0.28627 1.66072e-07 Final line search alpha, max atom move = 0.5 8.30361e-08 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.469 | 10.469 | 10.469 | 0.0 | 93.06 Neigh | 0.19206 | 0.19206 | 0.19206 | 0.0 | 1.71 Comm | 0.16864 | 0.16864 | 0.16864 | 0.0 | 1.50 Output | 0.00059891 | 0.00059891 | 0.00059891 | 0.0 | 0.01 Modify | 0.010319 | 0.010319 | 0.010319 | 0.0 | 0.09 Other | | 0.4086 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74478 ave 74478 max 74478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74478 Ave neighs/atom = 642.052 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 : 1563747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563747 -200.44581 -200.44581 11.817592 -53.004708 23.422396 65.035087 -200.44581 0 1563800 -200.44642 -200.44642 0.6533882 0.78128309 -0.16745047 1.346332 -200.44642 0 1563900 -200.44645 -200.44645 -0.59609087 -0.91943139 -1.086016 0.21717478 -200.44645 0 1564000 -200.44645 -200.44645 -0.42189911 0.15610575 -0.39440995 -1.0273931 -200.44645 0 1564100 -200.44645 -200.44645 -0.34463622 -0.77913572 0.24181655 -0.4965895 -200.44645 0 1564200 -200.44645 -200.44645 0.082600846 -0.01284543 0.14033485 0.12031312 -200.44645 0 1564300 -200.44645 -200.44645 -0.0066106696 0.037121774 -0.0068463854 -0.050107397 -200.44645 0 1564400 -200.44645 -200.44645 0.0074957349 -0.016456292 0.0096002858 0.02934321 -200.44645 0 1564500 -200.44645 -200.44645 -0.02996454 -0.064701453 -0.013924927 -0.011267242 -200.44645 0 1564600 -200.44645 -200.44645 -0.0055791967 -0.022463475 -0.0027934673 0.0085193517 -200.44645 0 1564653 -200.44645 -200.44645 -0.0027860854 -0.0014447713 -0.002672514 -0.004240971 -200.44645 0 Loop time of 9.68955 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 = -200.445809782 -200.446454433 -200.446454433 Force two-norm initial, final = 0.35662 2.13937e-05 Force max component initial, final = 0.26349 1.718e-05 Final line search alpha, max atom move = 1 1.718e-05 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9438 | 8.9438 | 8.9438 | 0.0 | 92.30 Neigh | 0.19324 | 0.19324 | 0.19324 | 0.0 | 1.99 Comm | 0.15403 | 0.15403 | 0.15403 | 0.0 | 1.59 Output | 0.00052881 | 0.00052881 | 0.00052881 | 0.0 | 0.01 Modify | 0.0018749 | 0.0018749 | 0.0018749 | 0.0 | 0.02 Other | | 0.3961 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74290 ave 74290 max 74290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74290 Ave neighs/atom = 640.431 Neighbor list builds = 70 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 : 1564653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1564653 -200.41708 -200.41708 9.8159452 -43.422311 18.462844 54.407303 -200.41708 0 1564700 -200.41751 -200.41751 -0.48197026 -0.29951429 -3.1712172 2.0248207 -200.41751 0 1564800 -200.41752 -200.41752 -0.41436082 0.30435476 -0.78125923 -0.76617798 -200.41752 0 1564900 -200.41753 -200.41753 0.014540287 -0.1641232 -0.12960177 0.33734583 -200.41753 0 1565000 -200.41753 -200.41753 -0.033109619 -0.034623613 -0.039451582 -0.025253663 -200.41753 0 1565100 -200.41753 -200.41753 -0.033166923 -0.043613234 -0.02026489 -0.035622645 -200.41753 0 1565200 -200.41753 -200.41753 -0.0044437066 -0.01699514 -0.046257695 0.049921716 -200.41753 0 1565300 -200.41753 -200.41753 -0.0041634354 0.017726557 0.00064540888 -0.030862272 -200.41753 0 1565400 -200.41753 -200.41753 -0.010886367 -0.0092691085 -0.043373312 0.01998332 -200.41753 0 1565500 -200.41753 -200.41753 0.0010597063 0.002309394 0.0031062168 -0.0022364918 -200.41753 0 1565600 -200.41753 -200.41753 -0.00042203258 0.0026366064 0.0001600368 -0.004062741 -200.41753 0 1565700 -200.41753 -200.41753 0.00015091617 0.00013120463 0.00014279779 0.00017874609 -200.41753 0 1565717 -200.41753 -200.41753 -3.7473872e-07 -2.1014481e-05 -1.9673429e-05 3.9563694e-05 -200.41753 0 Loop time of 11.2745 on 1 procs for 1064 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.417081719 -200.417527835 -200.417527835 Force two-norm initial, final = 0.294935 5.27324e-07 Force max component initial, final = 0.220453 1.60292e-07 Final line search alpha, max atom move = 1 1.60292e-07 Iterations, force evaluations = 1064 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.456 | 10.456 | 10.456 | 0.0 | 92.74 Neigh | 0.1707 | 0.1707 | 0.1707 | 0.0 | 1.51 Comm | 0.18495 | 0.18495 | 0.18495 | 0.0 | 1.64 Output | 0.0088263 | 0.0088263 | 0.0088263 | 0.0 | 0.08 Modify | 0.0022347 | 0.0022347 | 0.0022347 | 0.0 | 0.02 Other | | 0.4513 | | | 4.00 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: 74466 ave 74466 max 74466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74466 Ave neighs/atom = 641.948 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 : 1565717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1565717 -200.39586 -200.39586 7.5243136 -31.391105 13.38624 40.577806 -200.39586 0 1565800 -200.39609 -200.39609 -0.53721816 -0.67675136 -0.67009072 -0.26481241 -200.39609 0 1565900 -200.3961 -200.3961 -0.48647705 -0.66869485 -0.69697049 -0.093765821 -200.3961 0 1566000 -200.3961 -200.3961 0.079977699 0.018142953 0.013244139 0.208546 -200.3961 0 1566100 -200.3961 -200.3961 0.025392649 0.0085549747 0.032204239 0.035418733 -200.3961 0 1566200 -200.3961 -200.3961 0.041750063 0.032139505 0.0034751759 0.089635508 -200.3961 0 1566300 -200.3961 -200.3961 -0.0092741084 -0.012465074 0.017493393 -0.032850645 -200.3961 0 1566400 -200.3961 -200.3961 0.0044902163 0.017699513 0.018779215 -0.023008079 -200.3961 0 1566500 -200.3961 -200.3961 0.019211769 0.010201524 0.047908581 -0.00047479846 -200.3961 0 1566600 -200.3961 -200.3961 0.00053092021 -0.0005107409 -0.0006004879 0.0027039894 -200.3961 0 1566700 -200.3961 -200.3961 -1.2227006e-05 -2.5192465e-05 -4.1111283e-06 -7.3774255e-06 -200.3961 0 1566785 -200.3961 -200.3961 3.221919e-08 3.3924982e-08 2.7345424e-08 3.5387163e-08 -200.3961 0 Loop time of 11.325 on 1 procs for 1068 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.395856221 -200.396102256 -200.396102256 Force two-norm initial, final = 0.217194 2.04271e-09 Force max component initial, final = 0.164433 4.61596e-10 Final line search alpha, max atom move = 0.5 2.30798e-10 Iterations, force evaluations = 1068 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.595 | 10.595 | 10.595 | 0.0 | 93.55 Neigh | 0.12913 | 0.12913 | 0.12913 | 0.0 | 1.14 Comm | 0.19368 | 0.19368 | 0.19368 | 0.0 | 1.71 Output | 0.0087826 | 0.0087826 | 0.0087826 | 0.0 | 0.08 Modify | 0.0021491 | 0.0021491 | 0.0021491 | 0.0 | 0.02 Other | | 0.3967 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9374 ave 9374 max 9374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74438 ave 74438 max 74438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74438 Ave neighs/atom = 641.707 Neighbor list builds = 54 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 : 1566785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566785 -200.3833 -200.3833 4.0359468 -18.899837 7.5072014 23.500476 -200.3833 0 1566800 -200.38337 -200.38337 2.5650361 3.0107106 9.4022994 -4.7179017 -200.38337 0 1566900 -200.38339 -200.38339 0.10141178 0.093334355 0.46095639 -0.2500554 -200.38339 0 1567000 -200.38339 -200.38339 0.032161174 0.29021151 0.070202024 -0.26393001 -200.38339 0 1567100 -200.38339 -200.38339 -0.1810521 -0.20423834 -0.13276549 -0.20615246 -200.38339 0 1567200 -200.38339 -200.38339 -0.0098095633 -0.025975156 -0.058365914 0.054912381 -200.38339 0 1567300 -200.38339 -200.38339 -0.011896038 -0.022690396 -0.015409021 0.0024113021 -200.38339 0 1567400 -200.38339 -200.38339 0.00057144111 -0.009066004 0.00054988205 0.010230445 -200.38339 0 1567500 -200.38339 -200.38339 0.0043333399 0.0026563527 0.0036148895 0.0067287775 -200.38339 0 1567600 -200.38339 -200.38339 3.2220826e-05 4.3105459e-05 2.2935944e-05 3.0621074e-05 -200.38339 0 1567681 -200.38339 -200.38339 1.4323119e-09 -1.1400446e-06 -5.9374245e-07 1.738084e-06 -200.38339 0 Loop time of 9.55833 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 = -200.383301902 -200.383389207 -200.383389207 Force two-norm initial, final = 0.12738 9.65314e-09 Force max component initial, final = 0.0952377 7.04343e-09 Final line search alpha, max atom move = 1 7.04343e-09 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8472 | 8.8472 | 8.8472 | 0.0 | 92.56 Neigh | 0.17384 | 0.17384 | 0.17384 | 0.0 | 1.82 Comm | 0.14196 | 0.14196 | 0.14196 | 0.0 | 1.49 Output | 0.00053 | 0.00053 | 0.00053 | 0.0 | 0.01 Modify | 0.0017991 | 0.0017991 | 0.0017991 | 0.0 | 0.02 Other | | 0.393 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74410 ave 74410 max 74410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74410 Ave neighs/atom = 641.466 Neighbor list builds = 54 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1567681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1567681 -200.38005 -200.38005 1.045578 -4.9126014 1.9682287 6.0811066 -200.38005 0 1567700 -200.38006 -200.38006 0.06783006 0.039745715 0.15474136 0.0090031061 -200.38006 0 1567800 -200.38006 -200.38006 -0.15169285 -0.38614056 0.016140842 -0.085078814 -200.38006 0 1567900 -200.38006 -200.38006 0.02005868 -0.1580867 0.015118076 0.20314466 -200.38006 0 1568000 -200.38006 -200.38006 -0.046805867 -0.062076567 -0.079210595 0.00086956036 -200.38006 0 1568100 -200.38006 -200.38006 -0.0044192302 -0.015999295 0.022219452 -0.019477848 -200.38006 0 1568200 -200.38006 -200.38006 -0.00013890544 -9.6238552e-05 -7.339438e-05 -0.00024708338 -200.38006 0 1568300 -200.38006 -200.38006 -2.9934218e-05 -7.1672337e-05 -5.6583373e-06 -1.2471979e-05 -200.38006 0 1568400 -200.38006 -200.38006 7.7417547e-08 5.996838e-08 7.3494328e-08 9.8789934e-08 -200.38006 0 1568500 -200.38006 -200.38006 1.5259697e-09 1.0532797e-08 -4.915642e-09 -1.0392457e-09 -200.38006 0 1568600 -200.38006 -200.38006 4.7816794e-10 1.9575887e-09 -3.63078e-10 -1.6000683e-10 -200.38006 0 1568700 -200.38006 -200.38006 1.7597561e-09 4.4847167e-09 3.2780435e-09 -2.4834919e-09 -200.38006 0 1568800 -200.38006 -200.38006 1.0162776e-10 7.7832274e-10 -1.1273504e-10 -3.6070443e-10 -200.38006 0 1568803 -200.38006 -200.38006 -5.9319449e-10 -1.1673732e-09 6.8601437e-10 -1.2982247e-09 -200.38006 0 Loop time of 11.7469 on 1 procs for 1122 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.380053854 -200.380063451 -200.380063451 Force two-norm initial, final = 0.0332739 7.73706e-12 Force max component initial, final = 0.0246452 5.26133e-12 Final line search alpha, max atom move = 1 5.26133e-12 Iterations, force evaluations = 1122 2244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.032 | 11.032 | 11.032 | 0.0 | 93.91 Neigh | 0.011642 | 0.011642 | 0.011642 | 0.0 | 0.10 Comm | 0.15937 | 0.15937 | 0.15937 | 0.0 | 1.36 Output | 0.00070715 | 0.00070715 | 0.00070715 | 0.0 | 0.01 Modify | 0.00229 | 0.00229 | 0.00229 | 0.0 | 0.02 Other | | 0.5413 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74390 ave 74390 max 74390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74390 Ave neighs/atom = 641.293 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 : 1568803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568803 -200.38627 -200.38627 -2.0918784 8.8701962 -3.6665263 -11.479305 -200.38627 0 1568900 -200.38629 -200.38629 0.10046089 0.40431529 0.0060428114 -0.10897545 -200.38629 0 1569000 -200.38629 -200.38629 -0.059452715 -0.51362291 0.25924499 0.076019769 -200.38629 0 1569100 -200.38629 -200.38629 -0.16111596 -0.074368722 -0.3300343 -0.078944867 -200.38629 0 1569200 -200.38629 -200.38629 -0.013750384 -0.080609072 -0.10024115 0.13959907 -200.38629 0 1569300 -200.38629 -200.38629 -0.051295718 -0.056258499 -0.051960705 -0.045667948 -200.38629 0 1569400 -200.38629 -200.38629 0.016531836 -0.003017245 -0.0047500805 0.057362833 -200.38629 0 1569500 -200.38629 -200.38629 0.0021792005 0.013493247 0.015657643 -0.022613289 -200.38629 0 1569600 -200.38629 -200.38629 -0.00023720869 -0.0014616288 0.0039886908 -0.0032386881 -200.38629 0 1569700 -200.38629 -200.38629 -0.00014873452 -0.00055997003 7.681004e-05 3.6956418e-05 -200.38629 0 1569765 -200.38629 -200.38629 3.0566318e-05 4.6906942e-05 8.7682653e-06 3.6023746e-05 -200.38629 0 Loop time of 10.1035 on 1 procs for 962 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.386266063 -200.386289217 -200.386289217 Force two-norm initial, final = 0.0614294 2.59641e-07 Force max component initial, final = 0.0465233 1.90092e-07 Final line search alpha, max atom move = 1 1.90092e-07 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5351 | 9.5351 | 9.5351 | 0.0 | 94.37 Neigh | 0.039642 | 0.039642 | 0.039642 | 0.0 | 0.39 Comm | 0.16825 | 0.16825 | 0.16825 | 0.0 | 1.67 Output | 0.00050855 | 0.00050855 | 0.00050855 | 0.0 | 0.01 Modify | 0.0019877 | 0.0019877 | 0.0019877 | 0.0 | 0.02 Other | | 0.3581 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74394 ave 74394 max 74394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74394 Ave neighs/atom = 641.328 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1569765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1569765 -200.40162 -200.40162 -5.2056156 22.178443 -9.2477924 -28.547497 -200.40162 0 1569800 -200.40174 -200.40174 0.35006523 1.6176323 -0.60248922 0.035052606 -200.40174 0 1569900 -200.40174 -200.40174 -0.20456806 -0.12690081 -0.72510394 0.23830058 -200.40174 0 1570000 -200.40174 -200.40174 -0.02890131 -0.015904627 -0.27184149 0.20104219 -200.40174 0 1570100 -200.40174 -200.40174 0.26111637 0.29656197 0.31539951 0.17138764 -200.40174 0 1570200 -200.40174 -200.40174 -0.0044029299 -0.0094109924 0.0030239509 -0.0068217482 -200.40174 0 1570300 -200.40174 -200.40174 0.0023274531 0.0017471342 0.0058780371 -0.00064281194 -200.40174 0 1570400 -200.40174 -200.40174 8.3394199e-05 0.00069267354 -4.5100671e-05 -0.00039739027 -200.40174 0 1570500 -200.40174 -200.40174 7.5823727e-06 0.00029549586 -0.00028238484 9.6360999e-06 -200.40174 0 1570564 -200.40174 -200.40174 -1.2760614e-06 -1.1409203e-06 -1.1703101e-06 -1.5169539e-06 -200.40174 0 Loop time of 8.43813 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 = linesearch alpha is zero Energy initial, next-to-last, final = -200.401617059 -200.401742951 -200.401742951 Force two-norm initial, final = 0.152906 2.63517e-08 Force max component initial, final = 0.115695 6.14808e-09 Final line search alpha, max atom move = 0.5 3.07404e-09 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.935 | 7.935 | 7.935 | 0.0 | 94.04 Neigh | 0.083193 | 0.083193 | 0.083193 | 0.0 | 0.99 Comm | 0.11252 | 0.11252 | 0.11252 | 0.0 | 1.33 Output | 0.00050998 | 0.00050998 | 0.00050998 | 0.0 | 0.01 Modify | 0.0016317 | 0.0016317 | 0.0016317 | 0.0 | 0.02 Other | | 0.3053 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74498 ave 74498 max 74498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74498 Ave neighs/atom = 642.224 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 : 1570564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570564 -200.4253 -200.4253 -8.0042308 34.446948 -14.378512 -44.081129 -200.4253 0 1570600 -200.42557 -200.42557 -0.92465465 -1.0016068 0.87057019 -2.6429273 -200.42557 0 1570700 -200.42558 -200.42558 -0.44188005 0.071740285 -1.2558813 -0.14149915 -200.42558 0 1570800 -200.42559 -200.42559 -0.53415083 -1.0401891 -0.32908736 -0.23317607 -200.42559 0 1570900 -200.42559 -200.42559 0.44599563 0.5834512 0.47470261 0.27983309 -200.42559 0 1571000 -200.42559 -200.42559 0.029845918 0.064517508 0.11104488 -0.086024639 -200.42559 0 1571100 -200.42559 -200.42559 0.026439515 0.047448403 0.040807945 -0.0089378024 -200.42559 0 1571200 -200.42559 -200.42559 0.030081698 0.043169835 0.048828297 -0.0017530393 -200.42559 0 1571300 -200.42559 -200.42559 -0.00058940882 -0.00099464257 -0.0020431253 0.0012695414 -200.42559 0 1571400 -200.42559 -200.42559 0.00010253088 0.00030489549 -0.0006881442 0.00069084135 -200.42559 0 1571500 -200.42559 -200.42559 -0.00063169839 -0.0018817086 0.00030068968 -0.00031407626 -200.42559 0 1571512 -200.42559 -200.42559 -4.6548581e-05 -9.4259658e-05 1.1477958e-05 -5.6864042e-05 -200.42559 0 Loop time of 10.1058 on 1 procs for 948 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.425296768 -200.425593209 -200.425593209 Force two-norm initial, final = 0.236602 6.97702e-07 Force max component initial, final = 0.178639 3.8189e-07 Final line search alpha, max atom move = 1 3.8189e-07 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4425 | 9.4425 | 9.4425 | 0.0 | 93.44 Neigh | 0.15344 | 0.15344 | 0.15344 | 0.0 | 1.52 Comm | 0.17243 | 0.17243 | 0.17243 | 0.0 | 1.71 Output | 0.00060272 | 0.00060272 | 0.00060272 | 0.0 | 0.01 Modify | 0.0019529 | 0.0019529 | 0.0019529 | 0.0 | 0.02 Other | | 0.3349 | | | 3.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74330 ave 74330 max 74330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74330 Ave neighs/atom = 640.776 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1571512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1571512 -200.45596 -200.45596 -10.2486 45.140037 -19.557144 -56.328692 -200.45596 0 1571600 -200.45644 -200.45644 0.28504021 0.070323452 0.44126741 0.34352977 -200.45644 0 1571700 -200.45645 -200.45645 0.22444502 -0.028572896 0.57981175 0.12209619 -200.45645 0 1571800 -200.45646 -200.45646 -0.076195848 -0.10026113 -0.079755766 -0.048570644 -200.45646 0 1571900 -200.45646 -200.45646 -0.064864535 -0.083619948 -0.09532992 -0.015643737 -200.45646 0 1572000 -200.45646 -200.45646 -0.037478274 -0.11423769 -0.00628548 0.0080883511 -200.45646 0 1572100 -200.45646 -200.45646 -0.017332809 -0.013377089 -0.02374254 -0.014878797 -200.45646 0 1572200 -200.45646 -200.45646 -0.0034188406 -0.0045644838 -0.0020592433 -0.0036327946 -200.45646 0 1572281 -200.45646 -200.45646 -2.5015034e-06 -1.8004342e-06 -2.600429e-06 -3.1036469e-06 -200.45646 0 Loop time of 8.22669 on 1 procs for 769 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.455960102 -200.456455262 -200.456455262 Force two-norm initial, final = 0.306262 2.49535e-07 Force max component initial, final = 0.228254 5.03488e-08 Final line search alpha, max atom move = 0.5 2.51744e-08 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6272 | 7.6272 | 7.6272 | 0.0 | 92.71 Neigh | 0.17366 | 0.17366 | 0.17366 | 0.0 | 2.11 Comm | 0.10379 | 0.10379 | 0.10379 | 0.0 | 1.26 Output | 0.00041175 | 0.00041175 | 0.00041175 | 0.0 | 0.01 Modify | 0.00156 | 0.00156 | 0.00156 | 0.0 | 0.02 Other | | 0.3201 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74378 ave 74378 max 74378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74378 Ave neighs/atom = 641.19 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 : 1572281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1572281 -200.49166 -200.49166 -11.803044 53.237196 -23.84303 -64.803296 -200.49166 0 1572300 -200.49221 -200.49221 8.885349 10.842461 16.176495 -0.36290973 -200.49221 0 1572400 -200.49233 -200.49233 -0.31875497 2.3104529 -0.52859968 -2.7381182 -200.49233 0 1572500 -200.49233 -200.49233 0.0037999765 0.079065409 -0.084784829 0.01711935 -200.49233 0 1572600 -200.49233 -200.49233 -0.036536312 0.16597472 -0.16666707 -0.10891659 -200.49233 0 1572700 -200.49233 -200.49233 0.0018480823 0.023377086 -0.035655268 0.017822428 -200.49233 0 1572800 -200.49233 -200.49233 0.015501444 0.053155396 0.020096612 -0.026747676 -200.49233 0 1572900 -200.49233 -200.49233 -0.022378894 -0.023356454 -0.027270528 -0.016509701 -200.49233 0 1573000 -200.49233 -200.49233 0.00026538598 0.001075434 0.0014055007 -0.0016847767 -200.49233 0 1573100 -200.49233 -200.49233 -1.6367928e-05 -3.2511067e-05 -6.7580292e-05 5.0987576e-05 -200.49233 0 1573200 -200.49233 -200.49233 -4.5767046e-06 1.6461816e-05 5.3908779e-06 -3.5582808e-05 -200.49233 0 1573300 -200.49233 -200.49233 5.1846044e-07 6.3728744e-07 1.8864146e-07 7.2945243e-07 -200.49233 0 1573340 -200.49233 -200.49233 -4.8000291e-09 -1.313489e-07 -1.1814179e-07 2.3509061e-07 -200.49233 0 Loop time of 11.2541 on 1 procs for 1059 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.491660117 -200.492334321 -200.492334321 Force two-norm initial, final = 0.356964 1.40087e-09 Force max component initial, final = 0.262568 9.52669e-10 Final line search alpha, max atom move = 1 9.52669e-10 Iterations, force evaluations = 1059 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.428 | 10.428 | 10.428 | 0.0 | 92.66 Neigh | 0.21945 | 0.21945 | 0.21945 | 0.0 | 1.95 Comm | 0.19448 | 0.19448 | 0.19448 | 0.0 | 1.73 Output | 0.00062299 | 0.00062299 | 0.00062299 | 0.0 | 0.01 Modify | 0.0021355 | 0.0021355 | 0.0021355 | 0.0 | 0.02 Other | | 0.4095 | | | 3.64 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: 74526 ave 74526 max 74526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74526 Ave neighs/atom = 642.466 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 : 1573340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573340 -200.52982 -200.52982 -12.592806 58.809661 -27.582516 -69.005562 -200.52982 0 1573400 -200.53055 -200.53055 4.7088409 6.0877854 5.1623862 2.876351 -200.53055 0 1573500 -200.53059 -200.53059 -0.2011566 -0.63699257 -0.21062316 0.24414593 -200.53059 0 1573600 -200.53059 -200.53059 0.23797112 0.75709232 -0.066749946 0.023570999 -200.53059 0 1573700 -200.53059 -200.53059 -0.16593807 -0.12652408 -0.13316095 -0.23812917 -200.53059 0 1573800 -200.53059 -200.53059 -0.15204323 -0.12116969 -0.13745679 -0.19750319 -200.53059 0 1573900 -200.53059 -200.53059 0.03822889 0.05173234 0.015069016 0.047885314 -200.53059 0 1574000 -200.53059 -200.53059 0.015420254 0.027128003 -0.039464512 0.058597271 -200.53059 0 1574100 -200.53059 -200.53059 0.0015283173 0.0052093851 -0.00025794267 -0.00036649065 -200.53059 0 1574200 -200.53059 -200.53059 0.0020758171 0.001646833 0.0034279008 0.0011527174 -200.53059 0 1574300 -200.53059 -200.53059 0.0051432097 0.0036870757 0.0046778167 0.0070647367 -200.53059 0 1574400 -200.53059 -200.53059 4.1814608e-05 -0.0024895772 -0.0010349197 0.0036499407 -200.53059 0 1574500 -200.53059 -200.53059 5.3271145e-07 6.5876161e-07 2.5020417e-07 6.8916856e-07 -200.53059 0 1574534 -200.53059 -200.53059 4.2484188e-09 1.2503506e-08 -1.9531815e-08 1.9773565e-08 -200.53059 0 Loop time of 12.7371 on 1 procs for 1194 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.529815986 -200.530591475 -200.530591475 Force two-norm initial, final = 0.387783 1.42203e-10 Force max component initial, final = 0.279568 8.01219e-11 Final line search alpha, max atom move = 1 8.01219e-11 Iterations, force evaluations = 1194 2388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.823 | 11.823 | 11.823 | 0.0 | 92.82 Neigh | 0.26282 | 0.26282 | 0.26282 | 0.0 | 2.06 Comm | 0.19389 | 0.19389 | 0.19389 | 0.0 | 1.52 Output | 0.0089076 | 0.0089076 | 0.0089076 | 0.0 | 0.07 Modify | 0.0024247 | 0.0024247 | 0.0024247 | 0.0 | 0.02 Other | | 0.4463 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74698 ave 74698 max 74698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74698 Ave neighs/atom = 643.948 Neighbor list builds = 90 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1574534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1574534 -200.56722 -200.56722 -11.940938 60.878313 -30.11096 -66.590166 -200.56722 0 1574600 -200.56795 -200.56795 0.52046533 0.59292623 0.27131326 0.69715649 -200.56795 0 1574700 -200.56797 -200.56797 -0.011771154 -0.029358958 -0.038026481 0.032071976 -200.56797 0 1574800 -200.56797 -200.56797 -0.012008841 -0.18688922 -0.009835614 0.16069831 -200.56797 0 1574900 -200.56797 -200.56797 0.010383655 0.031600108 -0.040560373 0.04011123 -200.56797 0 1575000 -200.56797 -200.56797 -0.054082988 -0.10282587 -0.0067023047 -0.052720793 -200.56797 0 1575100 -200.56797 -200.56797 0.0056320401 0.0086738976 0.0062755707 0.001946652 -200.56797 0 1575200 -200.56797 -200.56797 -0.0013147419 -0.0036946197 -4.4863687e-05 -0.00020474227 -200.56797 0 1575291 -200.56797 -200.56797 -3.5491262e-05 -6.5641928e-05 -0.00018277396 0.0001419421 -200.56797 0 Loop time of 8.10079 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 = -200.567219899 -200.567972882 -200.567972882 Force two-norm initial, final = 0.38895 1.3565e-06 Force max component initial, final = 0.26975 7.40473e-07 Final line search alpha, max atom move = 1 7.40473e-07 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4994 | 7.4994 | 7.4994 | 0.0 | 92.58 Neigh | 0.16139 | 0.16139 | 0.16139 | 0.0 | 1.99 Comm | 0.10491 | 0.10491 | 0.10491 | 0.0 | 1.30 Output | 0.00039339 | 0.00039339 | 0.00039339 | 0.0 | 0.00 Modify | 0.0015531 | 0.0015531 | 0.0015531 | 0.0 | 0.02 Other | | 0.3332 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74722 ave 74722 max 74722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74722 Ave neighs/atom = 644.155 Neighbor list builds = 72 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 : 1575291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1575291 -200.60014 -200.60014 -10.483956 58.59516 -31.765121 -58.281906 -200.60014 0 1575300 -200.60057 -200.60057 -8.2478462 10.510254 -24.127429 -11.126364 -200.60057 0 1575400 -200.60073 -200.60073 -1.293996 -1.2675542 -2.0988255 -0.51560818 -200.60073 0 1575500 -200.60074 -200.60074 -0.17640354 1.3678088 -1.4146277 -0.48239179 -200.60074 0 1575600 -200.60074 -200.60074 0.0062297691 0.039121499 -0.21039516 0.18996296 -200.60074 0 1575700 -200.60074 -200.60074 0.015897704 0.081731631 -0.020517198 -0.013521321 -200.60074 0 1575800 -200.60074 -200.60074 0.039284793 0.083974058 -0.032832755 0.066713077 -200.60074 0 1575900 -200.60074 -200.60074 -0.0067792936 -0.0047363486 0.0022091971 -0.017810729 -200.60074 0 1576000 -200.60074 -200.60074 -0.048557733 -0.079648122 -0.0094882172 -0.05653686 -200.60074 0 1576100 -200.60074 -200.60074 -0.00026513296 -0.0010887416 0.0010196636 -0.00072632086 -200.60074 0 1576200 -200.60074 -200.60074 1.0603575e-05 3.3721103e-05 5.4457312e-05 -5.636769e-05 -200.60074 0 1576300 -200.60074 -200.60074 1.1382775e-07 1.494415e-07 1.1837692e-07 7.3664819e-08 -200.60074 0 1576400 -200.60074 -200.60074 5.5543647e-08 7.3096395e-08 6.3810357e-08 2.972419e-08 -200.60074 0 1576500 -200.60074 -200.60074 -1.9799738e-09 -7.734516e-09 4.503661e-09 -2.7090663e-09 -200.60074 0 1576557 -200.60074 -200.60074 5.6036755e-10 1.1676189e-09 6.1364288e-10 -1.0015909e-10 -200.60074 0 Loop time of 13.4008 on 1 procs for 1266 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.600143684 -200.600744288 -200.600744288 Force two-norm initial, final = 0.361653 6.38974e-12 Force max component initial, final = 0.237336 4.72721e-12 Final line search alpha, max atom move = 1 4.72721e-12 Iterations, force evaluations = 1266 2532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.464 | 12.464 | 12.464 | 0.0 | 93.01 Neigh | 0.25929 | 0.25929 | 0.25929 | 0.0 | 1.93 Comm | 0.20839 | 0.20839 | 0.20839 | 0.0 | 1.56 Output | 0.00072861 | 0.00072861 | 0.00072861 | 0.0 | 0.01 Modify | 0.0025523 | 0.0025523 | 0.0025523 | 0.0 | 0.02 Other | | 0.4658 | | | 3.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74738 ave 74738 max 74738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74738 Ave neighs/atom = 644.293 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 : 1576557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1576557 -200.62464 -200.62464 -7.8748577 51.830275 -32.067722 -43.387126 -200.62464 0 1576600 -200.62495 -200.62495 1.8126251 4.6221805 0.38584367 0.4298512 -200.62495 0 1576700 -200.62498 -200.62498 -0.30360914 -0.082586074 -0.95054499 0.12230366 -200.62498 0 1576800 -200.62499 -200.62499 0.42932998 0.16430876 0.6156734 0.50800778 -200.62499 0 1576900 -200.62499 -200.62499 0.047597452 0.11983629 0.096902046 -0.073945984 -200.62499 0 1577000 -200.62499 -200.62499 -0.001597931 -0.012194012 0.020494123 -0.013093903 -200.62499 0 1577100 -200.62499 -200.62499 0.0051207873 -0.0016029838 0.018979509 -0.0020141633 -200.62499 0 1577200 -200.62499 -200.62499 0.0022350312 0.0017125764 0.0043103559 0.00068216129 -200.62499 0 1577300 -200.62499 -200.62499 6.161836e-05 -0.00064059205 0.0017472145 -0.0009217674 -200.62499 0 1577345 -200.62499 -200.62499 -1.4561991e-08 -3.0547436e-07 -4.1183885e-07 6.7362723e-07 -200.62499 0 Loop time of 8.48885 on 1 procs for 788 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.624636101 -200.624992012 -200.624992012 Force two-norm initial, final = 0.305013 9.50129e-09 Force max component initial, final = 0.209916 2.72852e-09 Final line search alpha, max atom move = 1 2.72852e-09 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6924 | 7.6924 | 7.6924 | 0.0 | 90.62 Neigh | 0.29349 | 0.29349 | 0.29349 | 0.0 | 3.46 Comm | 0.16203 | 0.16203 | 0.16203 | 0.0 | 1.91 Output | 0.0004673 | 0.0004673 | 0.0004673 | 0.0 | 0.01 Modify | 0.0016222 | 0.0016222 | 0.0016222 | 0.0 | 0.02 Other | | 0.3388 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74766 ave 74766 max 74766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74766 Ave neighs/atom = 644.534 Neighbor list builds = 106 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1577345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1577345 -200.637 -200.637 -3.8819046 41.102285 -30.813477 -21.934522 -200.637 0 1577400 -200.63712 -200.63712 0.055017693 0.051139456 0.06773987 0.046173753 -200.63712 0 1577500 -200.63712 -200.63712 -0.085771621 -0.096744781 -0.28345551 0.12288543 -200.63712 0 1577600 -200.63712 -200.63712 0.14476166 0.15701893 0.096326661 0.18093938 -200.63712 0 1577700 -200.63712 -200.63712 -0.18459267 -0.18750829 -0.088533146 -0.27773658 -200.63712 0 1577800 -200.63712 -200.63712 0.0067809434 0.030481569 -0.01613151 0.0059927711 -200.63712 0 1577887 -200.63712 -200.63712 -0.00039132817 -0.00028422762 -0.0002841686 -0.00060558828 -200.63712 0 Loop time of 5.70873 on 1 procs for 542 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.637003927 -200.637124728 -200.637124728 Force two-norm initial, final = 0.226958 4.87845e-06 Force max component initial, final = 0.166455 2.45264e-06 Final line search alpha, max atom move = 1 2.45264e-06 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3282 | 5.3282 | 5.3282 | 0.0 | 93.33 Neigh | 0.058904 | 0.058904 | 0.058904 | 0.0 | 1.03 Comm | 0.096407 | 0.096407 | 0.096407 | 0.0 | 1.69 Output | 0.00033998 | 0.00033998 | 0.00033998 | 0.0 | 0.01 Modify | 0.0010936 | 0.0010936 | 0.0010936 | 0.0 | 0.02 Other | | 0.2238 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74878 ave 74878 max 74878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74878 Ave neighs/atom = 645.5 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1577887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1577887 -200.63445 -200.63445 0.87136625 26.68062 -28.309153 4.242632 -200.63445 0 1577900 -200.63448 -200.63448 1.4769551 -0.70144588 1.3425217 3.7897896 -200.63448 0 1578000 -200.63448 -200.63448 -0.032630159 -0.035107257 0.054210103 -0.11699332 -200.63448 0 1578100 -200.63448 -200.63448 0.22527791 -0.013812018 0.14049014 0.54915562 -200.63448 0 1578200 -200.63448 -200.63448 -0.14305376 -0.25239787 -0.22780881 0.051045402 -200.63448 0 1578300 -200.63448 -200.63448 3.6825453e-05 0.0010263174 0.00082901525 -0.0017448563 -200.63448 0 1578400 -200.63448 -200.63448 0.00065700254 0.001084694 0.00089506097 -8.7473186e-06 -200.63448 0 Loop time of 5.36127 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 = -200.63445026 -200.634482281 -200.634482281 Force two-norm initial, final = 0.158637 5.70914e-06 Force max component initial, final = 0.114642 4.39192e-06 Final line search alpha, max atom move = 1 4.39192e-06 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.066 | 5.066 | 5.066 | 0.0 | 94.49 Neigh | 0.0076699 | 0.0076699 | 0.0076699 | 0.0 | 0.14 Comm | 0.086733 | 0.086733 | 0.086733 | 0.0 | 1.62 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.01 Modify | 0.0010378 | 0.0010378 | 0.0010378 | 0.0 | 0.02 Other | | 0.1995 | | | 3.72 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: 74898 ave 74898 max 74898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74898 Ave neighs/atom = 645.672 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1578400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578400 -200.61571 -200.61571 6.1215533 9.7990304 -24.446062 33.011691 -200.61571 0 1578500 -200.61589 -200.61589 -0.16074914 -0.16308762 0.48017529 -0.79933508 -200.61589 0 1578600 -200.6159 -200.6159 -0.059239189 -0.31082355 0.020596435 0.11250954 -200.6159 0 1578700 -200.6159 -200.6159 0.31537978 0.26460903 0.14426585 0.53726448 -200.6159 0 1578800 -200.6159 -200.6159 -0.060172095 -0.070359031 -0.073581421 -0.036575834 -200.6159 0 1578900 -200.6159 -200.6159 -0.012714645 0.00033235353 -0.021201147 -0.017275142 -200.6159 0 1579000 -200.6159 -200.6159 -0.022755249 -0.011729385 -0.020877492 -0.03565887 -200.6159 0 1579100 -200.6159 -200.6159 -0.0021654566 0.0081705112 -0.0014042648 -0.013262616 -200.6159 0 1579200 -200.6159 -200.6159 -5.8662074e-05 -6.7548075e-05 -4.7583554e-05 -6.0854593e-05 -200.6159 0 1579222 -200.6159 -200.6159 -9.6943968e-07 1.1854642e-05 1.2749487e-05 -2.7512448e-05 -200.6159 0 Loop time of 8.674 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 = -200.615705957 -200.615896667 -200.615896667 Force two-norm initial, final = 0.173238 2.597e-07 Force max component initial, final = 0.133686 1.11408e-07 Final line search alpha, max atom move = 1 1.11408e-07 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0575 | 8.0575 | 8.0575 | 0.0 | 92.89 Neigh | 0.15318 | 0.15318 | 0.15318 | 0.0 | 1.77 Comm | 0.12553 | 0.12553 | 0.12553 | 0.0 | 1.45 Output | 0.00047064 | 0.00047064 | 0.00047064 | 0.0 | 0.01 Modify | 0.0017397 | 0.0017397 | 0.0017397 | 0.0 | 0.02 Other | | 0.3356 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74886 ave 74886 max 74886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74886 Ave neighs/atom = 645.569 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 : 1579222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1579222 -200.58133 -200.58133 11.499746 -7.4191909 -19.988546 61.906975 -200.58133 0 1579300 -200.58193 -200.58193 0.51209756 0.09927218 0.87242831 0.56459219 -200.58193 0 1579400 -200.58194 -200.58194 -0.12615952 -0.09785765 -0.18434907 -0.096271852 -200.58194 0 1579500 -200.58194 -200.58194 -0.080806818 -0.0074499882 -0.2410371 0.0060666317 -200.58194 0 1579600 -200.58194 -200.58194 -0.010564027 -0.031858552 0.0043617355 -0.0041952641 -200.58194 0 1579700 -200.58194 -200.58194 -0.027897247 -0.031373798 -0.078951662 0.026633719 -200.58194 0 1579800 -200.58194 -200.58194 -0.0089342123 -0.014461858 -0.0032856518 -0.0090551275 -200.58194 0 1579900 -200.58194 -200.58194 -0.0019720788 -0.002278706 -0.0010427857 -0.0025947447 -200.58194 0 1579925 -200.58194 -200.58194 9.1721441e-05 0.0005179132 -0.00012589007 -0.00011685881 -200.58194 0 Loop time of 7.50475 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 = -200.581334245 -200.581939088 -200.581939088 Force two-norm initial, final = 0.269868 4.41395e-06 Force max component initial, final = 0.250716 2.09784e-06 Final line search alpha, max atom move = 1 2.09784e-06 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9425 | 6.9425 | 6.9425 | 0.0 | 92.51 Neigh | 0.15182 | 0.15182 | 0.15182 | 0.0 | 2.02 Comm | 0.11435 | 0.11435 | 0.11435 | 0.0 | 1.52 Output | 0.00043583 | 0.00043583 | 0.00043583 | 0.0 | 0.01 Modify | 0.0014172 | 0.0014172 | 0.0014172 | 0.0 | 0.02 Other | | 0.2942 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74902 ave 74902 max 74902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74902 Ave neighs/atom = 645.707 Neighbor list builds = 58 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1579925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1579925 -200.53367 -200.53367 15.764632 -24.43019 -15.373168 87.097253 -200.53367 0 1580000 -200.53479 -200.53479 -0.093719307 -1.7281478 0.71421063 0.7327793 -200.53479 0 1580100 -200.53483 -200.53483 -0.11964017 -0.44816997 0.24627217 -0.15702272 -200.53483 0 1580200 -200.53483 -200.53483 -0.32862817 -0.11970622 -0.29682416 -0.56935412 -200.53483 0 1580300 -200.53483 -200.53483 0.045997539 -0.11666254 -0.034239302 0.28889446 -200.53483 0 1580400 -200.53483 -200.53483 0.00032778648 0.010146141 0.0067032475 -0.015866029 -200.53483 0 1580500 -200.53483 -200.53483 0.00054301538 0.00056561994 0.00088039557 0.00018303063 -200.53483 0 1580600 -200.53483 -200.53483 3.9352793e-05 -2.0161512e-05 0.00015048549 -1.2265596e-05 -200.53483 0 1580658 -200.53483 -200.53483 6.8477954e-09 -7.0132054e-07 6.4792834e-07 7.3935585e-08 -200.53483 0 Loop time of 7.8535 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 = linesearch alpha is zero Energy initial, next-to-last, final = -200.533672134 -200.534832933 -200.534832933 Force two-norm initial, final = 0.37817 6.00836e-09 Force max component initial, final = 0.35277 2.84143e-09 Final line search alpha, max atom move = 0.5 1.42072e-09 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1175 | 7.1175 | 7.1175 | 0.0 | 90.63 Neigh | 0.2548 | 0.2548 | 0.2548 | 0.0 | 3.24 Comm | 0.14446 | 0.14446 | 0.14446 | 0.0 | 1.84 Output | 0.00041938 | 0.00041938 | 0.00041938 | 0.0 | 0.01 Modify | 0.0014882 | 0.0014882 | 0.0014882 | 0.0 | 0.02 Other | | 0.3348 | | | 4.26 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: 74914 ave 74914 max 74914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74914 Ave neighs/atom = 645.81 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1580658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580658 -200.47627 -200.47627 19.152003 -38.426848 -10.915042 106.7979 -200.47627 0 1580700 -200.47782 -200.47782 -1.9314599 -1.6785101 -1.0102049 -3.1056647 -200.47782 0 1580800 -200.47796 -200.47796 0.52181896 0.05694344 0.69525276 0.81326069 -200.47796 0 1580900 -200.47796 -200.47796 -0.16911839 -0.084050938 -0.43392168 0.010617439 -200.47796 0 1581000 -200.47796 -200.47796 -0.24838212 -0.33330969 -0.21973412 -0.19210255 -200.47796 0 1581100 -200.47797 -200.47797 0.11410179 0.1284357 0.095754257 0.11811541 -200.47797 0 1581200 -200.47797 -200.47797 -0.00090672315 -0.0012092884 -0.00086617137 -0.00064470972 -200.47797 0 1581221 -200.47797 -200.47797 -0.00017877217 -0.00095253963 0.00012367581 0.00029254731 -200.47797 0 Loop time of 6.15008 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 = -200.476269396 -200.477965471 -200.477965471 Force two-norm initial, final = 0.469679 6.83937e-06 Force max component initial, final = 0.432625 3.86024e-06 Final line search alpha, max atom move = 1 3.86024e-06 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5914 | 5.5914 | 5.5914 | 0.0 | 90.92 Neigh | 0.22632 | 0.22632 | 0.22632 | 0.0 | 3.68 Comm | 0.095649 | 0.095649 | 0.095649 | 0.0 | 1.56 Output | 0.00036502 | 0.00036502 | 0.00036502 | 0.0 | 0.01 Modify | 0.0011604 | 0.0011604 | 0.0011604 | 0.0 | 0.02 Other | | 0.2351 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74890 ave 74890 max 74890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74890 Ave neighs/atom = 645.603 Neighbor list builds = 91 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 : 1581221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1581221 -200.41321 -200.41321 21.717685 -47.897542 -6.9065752 119.95717 -200.41321 0 1581300 -200.41519 -200.41519 -0.11052497 -1.8455523 -0.47796234 1.9919398 -200.41519 0 1581400 -200.41528 -200.41528 0.16755418 0.23890594 0.29337715 -0.029620536 -200.41528 0 1581500 -200.41528 -200.41528 -0.034198361 -0.22764446 -0.25329972 0.3783491 -200.41528 0 1581600 -200.41528 -200.41528 0.0023349133 0.0025196763 0.0033503832 0.0011346804 -200.41528 0 1581700 -200.41528 -200.41528 -0.0003258988 -0.00095251136 -0.00026281214 0.00023762711 -200.41528 0 1581800 -200.41528 -200.41528 -0.00011585557 -9.2032356e-05 -0.00014786031 -0.00010767406 -200.41528 0 1581900 -200.41528 -200.41528 -1.1194649e-08 7.9945156e-07 -6.1921625e-08 -7.7111388e-07 -200.41528 0 1581955 -200.41528 -200.41528 1.8283472e-08 -8.9238744e-09 2.635358e-08 3.742071e-08 -200.41528 0 Loop time of 7.98231 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 = -200.413213764 -200.41527841 -200.41527841 Force two-norm initial, final = 0.532536 2.21327e-10 Force max component initial, final = 0.486018 1.5158e-10 Final line search alpha, max atom move = 1 1.5158e-10 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2499 | 7.2499 | 7.2499 | 0.0 | 90.82 Neigh | 0.30357 | 0.30357 | 0.30357 | 0.0 | 3.80 Comm | 0.16552 | 0.16552 | 0.16552 | 0.0 | 2.07 Output | 0.00043535 | 0.00043535 | 0.00043535 | 0.0 | 0.01 Modify | 0.0014939 | 0.0014939 | 0.0014939 | 0.0 | 0.02 Other | | 0.2614 | | | 3.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9353 ave 9353 max 9353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74814 ave 74814 max 74814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74814 Ave neighs/atom = 644.948 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 : 1581955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1581955 -200.34851 -200.34851 22.430678 -54.090291 -3.8546815 125.23701 -200.34851 0 1582000 -200.35059 -200.35059 -0.17287397 -2.2070607 1.0979872 0.59045162 -200.35059 0 1582100 -200.35069 -200.35069 -0.37318585 0.3391764 -0.16735931 -1.2913746 -200.35069 0 1582200 -200.3507 -200.3507 -0.050982352 -0.045085259 -0.28231569 0.17445389 -200.3507 0 1582300 -200.3507 -200.3507 0.077140947 0.15555011 0.16677244 -0.090899707 -200.3507 0 1582400 -200.3507 -200.3507 -0.23240893 -0.41028262 -0.29380268 0.0068584991 -200.3507 0 1582500 -200.3507 -200.3507 -0.0020864708 0.051678903 0.063847186 -0.1217855 -200.3507 0 1582600 -200.3507 -200.3507 -0.06256134 -0.039435193 -0.0052439275 -0.1430049 -200.3507 0 1582700 -200.3507 -200.3507 -0.0063077498 0.019616391 -0.0015321386 -0.037007502 -200.3507 0 1582749 -200.3507 -200.3507 0.0027081134 0.0010640595 0.0051241618 0.0019361188 -200.3507 0 Loop time of 8.55871 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 = -200.348507916 -200.350697229 -200.350697229 Force two-norm initial, final = 0.561644 2.30742e-05 Force max component initial, final = 0.507515 2.07683e-05 Final line search alpha, max atom move = 1 2.07683e-05 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7466 | 7.7466 | 7.7466 | 0.0 | 90.51 Neigh | 0.34404 | 0.34404 | 0.34404 | 0.0 | 4.02 Comm | 0.13083 | 0.13083 | 0.13083 | 0.0 | 1.53 Output | 0.00046778 | 0.00046778 | 0.00046778 | 0.0 | 0.01 Modify | 0.0016129 | 0.0016129 | 0.0016129 | 0.0 | 0.02 Other | | 0.3352 | | | 3.92 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: 74798 ave 74798 max 74798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74798 Ave neighs/atom = 644.81 Neighbor list builds = 114 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1582749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1582749 -200.37673 -200.37673 -8.8646587 1.4803522 21.326204 -49.400533 -200.37673 0 1582800 -200.37705 -200.37705 -0.35063654 3.6110222 -0.59258315 -4.0703486 -200.37705 0 1582900 -200.37708 -200.37708 1.070119 1.6924703 -0.015205747 1.5330923 -200.37708 0 1583000 -200.37708 -200.37708 -0.13417841 -0.092416279 -0.21557301 -0.094545949 -200.37708 0 1583100 -200.37708 -200.37708 -0.083199944 -0.0097440514 -0.13514547 -0.10471031 -200.37708 0 1583200 -200.37708 -200.37708 0.0059573332 0.0078270761 0.0050046045 0.005040319 -200.37708 0 1583300 -200.37708 -200.37708 0.018579062 -0.00097275233 0.0280139 0.028696038 -200.37708 0 1583400 -200.37708 -200.37708 0.0013360481 0.0012627856 -0.0038321593 0.006577518 -200.37708 0 1583500 -200.37708 -200.37708 0.00011984658 -0.00059034003 -0.00037072738 0.0013206071 -200.37708 0 1583529 -200.37708 -200.37708 -0.00064090641 -0.00098584296 -0.00030917372 -0.00062770256 -200.37708 0 Loop time of 8.42181 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 = -200.376726138 -200.377078578 -200.377078578 Force two-norm initial, final = 0.221515 5.25553e-06 Force max component initial, final = 0.200237 3.99562e-06 Final line search alpha, max atom move = 1 3.99562e-06 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6621 | 7.6621 | 7.6621 | 0.0 | 90.98 Neigh | 0.31053 | 0.31053 | 0.31053 | 0.0 | 3.69 Comm | 0.13267 | 0.13267 | 0.13267 | 0.0 | 1.58 Output | 0.00045776 | 0.00045776 | 0.00045776 | 0.0 | 0.01 Modify | 0.0015881 | 0.0015881 | 0.0015881 | 0.0 | 0.02 Other | | 0.3144 | | | 3.73 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: 74762 ave 74762 max 74762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74762 Ave neighs/atom = 644.5 Neighbor list builds = 112 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 : 1583529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583529 -200.31497 -200.31497 21.224249 -56.206049 2.0428682 117.83593 -200.31497 0 1583600 -200.31683 -200.31683 0.04971473 -0.49964769 1.6560015 -1.0072096 -200.31683 0 1583700 -200.31687 -200.31687 0.10071035 -0.06069694 0.39981857 -0.03699059 -200.31687 0 1583800 -200.31688 -200.31688 -0.17461116 -0.16993605 -0.31215161 -0.04174581 -200.31688 0 1583900 -200.31688 -200.31688 -0.11171189 0.033934711 -0.16717937 -0.20189102 -200.31688 0 1584000 -200.31688 -200.31688 -0.042032568 0.00045818009 -0.057739078 -0.068816805 -200.31688 0 1584100 -200.31688 -200.31688 0.017473835 0.025203357 0.0013703248 0.025847822 -200.31688 0 1584200 -200.31688 -200.31688 -0.0096106453 -0.011067199 0.0033219958 -0.021086733 -200.31688 0 1584300 -200.31688 -200.31688 0.00035263853 0.00093200519 0.00022052794 -9.4617545e-05 -200.31688 0 1584393 -200.31688 -200.31688 -6.1228694e-06 0.0001253875 0.00016003509 -0.0003037912 -200.31688 0 Loop time of 9.31503 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 = -200.314969823 -200.316876962 -200.316876962 Force two-norm initial, final = 0.53702 1.59684e-06 Force max component initial, final = 0.477584 1.23101e-06 Final line search alpha, max atom move = 1 1.23101e-06 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4497 | 8.4497 | 8.4497 | 0.0 | 90.71 Neigh | 0.33429 | 0.33429 | 0.33429 | 0.0 | 3.59 Comm | 0.17207 | 0.17207 | 0.17207 | 0.0 | 1.85 Output | 0.00046778 | 0.00046778 | 0.00046778 | 0.0 | 0.01 Modify | 0.0017402 | 0.0017402 | 0.0017402 | 0.0 | 0.02 Other | | 0.3567 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74810 ave 74810 max 74810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74810 Ave neighs/atom = 644.914 Neighbor list builds = 115 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 : 1584393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1584393 -200.25897 -200.25897 19.65629 -54.818307 3.1417037 110.64547 -200.25897 0 1584400 -200.26006 -200.26006 -4.4721693 -9.1192291 -2.3817833 -1.9154954 -200.26006 0 1584500 -200.26061 -200.26061 -1.1122239 -2.1857653 -2.6578224 1.506916 -200.26061 0 1584600 -200.26062 -200.26062 -0.5912317 -0.6201969 -0.18141501 -0.97208318 -200.26062 0 1584700 -200.26063 -200.26063 -0.088826979 0.094465333 -0.096416626 -0.26452965 -200.26063 0 1584800 -200.26063 -200.26063 0.014311802 0.017127843 -0.0058769173 0.03168448 -200.26063 0 1584900 -200.26063 -200.26063 0.0094039446 -0.033271809 -0.011824721 0.073308364 -200.26063 0 1585000 -200.26063 -200.26063 0.0014829394 0.011562693 0.0058808185 -0.012994693 -200.26063 0 1585100 -200.26063 -200.26063 0.00010235098 -2.4315697e-05 0.00017188657 0.00015948208 -200.26063 0 1585200 -200.26063 -200.26063 -1.0580595e-05 -0.0019662618 0.00081973707 0.001114783 -200.26063 0 1585300 -200.26063 -200.26063 0.00034755634 0.0010857894 0.00013383646 -0.00017695684 -200.26063 0 1585400 -200.26063 -200.26063 -0.0001197164 -0.00025356283 -7.8215324e-05 -2.7371058e-05 -200.26063 0 1585500 -200.26063 -200.26063 -1.5507342e-05 -0.0012753105 0.001235691 -6.9024762e-06 -200.26063 0 1585545 -200.26063 -200.26063 8.8425589e-09 1.1217511e-07 -9.7172012e-08 1.1524578e-08 -200.26063 0 Loop time of 12.2367 on 1 procs for 1152 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.258969151 -200.260625821 -200.260625821 Force two-norm initial, final = 0.507971 2.99554e-09 Force max component initial, final = 0.448535 8.3393e-10 Final line search alpha, max atom move = 0.5 4.16965e-10 Iterations, force evaluations = 1152 2304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.301 | 11.301 | 11.301 | 0.0 | 92.36 Neigh | 0.32397 | 0.32397 | 0.32397 | 0.0 | 2.65 Comm | 0.20705 | 0.20705 | 0.20705 | 0.0 | 1.69 Output | 0.00071931 | 0.00071931 | 0.00071931 | 0.0 | 0.01 Modify | 0.0023439 | 0.0023439 | 0.0023439 | 0.0 | 0.02 Other | | 0.4013 | | | 3.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74914 ave 74914 max 74914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74914 Ave neighs/atom = 645.81 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 : 1585545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585545 -200.20954 -200.20954 17.607797 -49.816205 3.4418264 99.19777 -200.20954 0 1585600 -200.21076 -200.21076 -1.2366275 -0.63428416 -1.578962 -1.4966363 -200.21076 0 1585700 -200.21083 -200.21083 0.24477847 -0.21707932 0.8736112 0.077803518 -200.21083 0 1585800 -200.21084 -200.21084 -0.056894384 0.054333179 -0.0091437454 -0.21587259 -200.21084 0 1585900 -200.21084 -200.21084 -0.064862789 -0.072143126 -0.059916763 -0.062528478 -200.21084 0 1586000 -200.21084 -200.21084 0.17636026 0.078261022 0.16237004 0.28844972 -200.21084 0 1586100 -200.21084 -200.21084 -0.037658991 -0.038567018 -0.043920152 -0.030489803 -200.21084 0 1586200 -200.21084 -200.21084 0.010773381 0.012655605 0.016708291 0.0029562477 -200.21084 0 1586300 -200.21084 -200.21084 -0.0030107686 -0.0047625459 -0.0014351789 -0.002834581 -200.21084 0 1586400 -200.21084 -200.21084 0.0005912734 0.00010668549 -0.0010892881 0.0027564228 -200.21084 0 1586500 -200.21084 -200.21084 0.0043007201 0.005241213 0.0038780215 0.0037829257 -200.21084 0 1586585 -200.21084 -200.21084 0.00079196343 0.00089751824 0.00086735086 0.00061102118 -200.21084 0 Loop time of 10.9999 on 1 procs for 1040 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.209538881 -200.210837415 -200.210837415 Force two-norm initial, final = 0.456614 5.70241e-06 Force max component initial, final = 0.402209 3.64062e-06 Final line search alpha, max atom move = 1 3.64062e-06 Iterations, force evaluations = 1040 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.242 | 10.242 | 10.242 | 0.0 | 93.11 Neigh | 0.18829 | 0.18829 | 0.18829 | 0.0 | 1.71 Comm | 0.15143 | 0.15143 | 0.15143 | 0.0 | 1.38 Output | 0.00058365 | 0.00058365 | 0.00058365 | 0.0 | 0.01 Modify | 0.0021343 | 0.0021343 | 0.0021343 | 0.0 | 0.02 Other | | 0.4159 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74874 ave 74874 max 74874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74874 Ave neighs/atom = 645.466 Neighbor list builds = 73 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1586585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1586585 -200.16852 -200.16852 14.468355 -42.133015 3.2055968 82.332484 -200.16852 0 1586600 -200.16925 -200.16925 -7.1625507 -14.031499 -1.9543028 -5.5018505 -200.16925 0 1586700 -200.1694 -200.1694 2.8492157 3.1628619 4.233234 1.1515512 -200.1694 0 1586800 -200.16941 -200.16941 -0.31286459 -0.55890698 -0.93934615 0.55965936 -200.16941 0 1586900 -200.16941 -200.16941 0.058516749 0.22382378 0.15576573 -0.20403927 -200.16941 0 1587000 -200.16941 -200.16941 -0.008206386 -0.053916789 0.037542088 -0.0082444563 -200.16941 0 1587100 -200.16941 -200.16941 -0.030906268 -0.091271154 0.0077276962 -0.0091753466 -200.16941 0 1587200 -200.16941 -200.16941 -0.021809438 -0.074906059 -0.014999863 0.024477608 -200.16941 0 1587300 -200.16941 -200.16941 -0.0013832436 -0.0028866473 -0.0040196658 0.0027565822 -200.16941 0 1587400 -200.16941 -200.16941 -0.0073704825 0.001850727 -0.005901504 -0.018060671 -200.16941 0 1587500 -200.16941 -200.16941 -0.011289825 -0.0057994991 -0.011740207 -0.016329768 -200.16941 0 1587600 -200.16941 -200.16941 -0.0019015875 0.0011159609 -3.4986634e-05 -0.0067857367 -200.16941 0 1587700 -200.16941 -200.16941 0.001835745 0.00080449017 0.0030020424 0.0017007024 -200.16941 0 1587800 -200.16941 -200.16941 0.00036906529 -0.00036675174 -0.0020872667 0.0035612143 -200.16941 0 1587900 -200.16941 -200.16941 -9.4451263e-05 -1.7910958e-05 -0.00012984407 -0.00013559876 -200.16941 0 1588000 -200.16941 -200.16941 -2.8896547e-06 -1.6192388e-05 -1.6104788e-05 2.3628212e-05 -200.16941 0 1588100 -200.16941 -200.16941 -1.2191851e-07 -6.46555e-08 -5.0704982e-07 2.0594979e-07 -200.16941 0 1588200 -200.16941 -200.16941 -1.4331854e-08 -1.5362117e-10 -1.6943539e-08 -2.5898401e-08 -200.16941 0 1588279 -200.16941 -200.16941 3.3964978e-09 6.1410731e-09 3.9931935e-11 4.0084884e-09 -200.16941 0 Loop time of 17.7618 on 1 procs for 1694 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.168518367 -200.169412545 -200.169412545 Force two-norm initial, final = 0.380534 3.52876e-11 Force max component initial, final = 0.333888 2.49129e-11 Final line search alpha, max atom move = 1 2.49129e-11 Iterations, force evaluations = 1694 3385 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.57 | 16.57 | 16.57 | 0.0 | 93.29 Neigh | 0.17655 | 0.17655 | 0.17655 | 0.0 | 0.99 Comm | 0.28768 | 0.28768 | 0.28768 | 0.0 | 1.62 Output | 0.001014 | 0.001014 | 0.001014 | 0.0 | 0.01 Modify | 0.011614 | 0.011614 | 0.011614 | 0.0 | 0.07 Other | | 0.7152 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74830 ave 74830 max 74830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74830 Ave neighs/atom = 645.086 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 : 1588279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1588279 -200.13723 -200.13723 11.129898 -32.387539 2.8831044 62.894129 -200.13723 0 1588300 -200.13767 -200.13767 0.85388526 2.0728844 1.6233667 -1.1345953 -200.13767 0 1588400 -200.13775 -200.13775 -0.0019682938 -0.032116994 0.025089058 0.0011230551 -200.13775 0 1588500 -200.13775 -200.13775 -0.14999336 -0.1276472 -0.069366101 -0.25296677 -200.13775 0 1588600 -200.13775 -200.13775 0.10557764 0.11010921 0.19473722 0.011886494 -200.13775 0 1588700 -200.13775 -200.13775 -0.0029098941 -0.012493042 -0.013870234 0.017633594 -200.13775 0 1588800 -200.13775 -200.13775 0.0053238784 0.0093693756 0.0062606999 0.0003415598 -200.13775 0 1588900 -200.13775 -200.13775 0.00079593977 0.00069555832 0.00077154868 0.00092071231 -200.13775 0 1589000 -200.13775 -200.13775 0.00042316375 -0.0012275893 0.0011899951 0.0013070855 -200.13775 0 1589100 -200.13775 -200.13775 -2.9988352e-06 -1.5933422e-05 -2.9310351e-05 3.6247267e-05 -200.13775 0 1589200 -200.13775 -200.13775 -2.324324e-07 -2.2037952e-07 -1.6309122e-07 -3.1382646e-07 -200.13775 0 1589204 -200.13775 -200.13775 1.0905276e-07 2.6930419e-07 4.5900006e-07 -4.0114598e-07 -200.13775 0 Loop time of 9.76904 on 1 procs for 925 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.137231247 -200.137752765 -200.137752765 Force two-norm initial, final = 0.29117 3.00337e-09 Force max component initial, final = 0.255096 1.86177e-09 Final line search alpha, max atom move = 1 1.86177e-09 Iterations, force evaluations = 925 1849 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0913 | 9.0913 | 9.0913 | 0.0 | 93.06 Neigh | 0.15172 | 0.15172 | 0.15172 | 0.0 | 1.55 Comm | 0.18507 | 0.18507 | 0.18507 | 0.0 | 1.89 Output | 0.00058484 | 0.00058484 | 0.00058484 | 0.0 | 0.01 Modify | 0.001879 | 0.001879 | 0.001879 | 0.0 | 0.02 Other | | 0.3385 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74794 ave 74794 max 74794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74794 Ave neighs/atom = 644.776 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 : 1589204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1589204 -200.11658 -200.11658 7.0973916 -21.799131 1.7740082 41.317298 -200.11658 0 1589300 -200.1168 -200.1168 -0.86731524 -2.2863589 -1.0144802 0.69889339 -200.1168 0 1589400 -200.1168 -200.1168 -0.28973887 -0.030839646 -0.40080189 -0.43757509 -200.1168 0 1589500 -200.1168 -200.1168 0.67735017 0.6186156 0.75545248 0.65798242 -200.1168 0 1589600 -200.1168 -200.1168 -0.003509723 -0.016250015 -0.031540496 0.037261342 -200.1168 0 1589700 -200.1168 -200.1168 -0.024555591 -0.059722198 -0.028798343 0.014853768 -200.1168 0 1589800 -200.1168 -200.1168 -0.0073107742 -0.048532468 -0.032679903 0.059280049 -200.1168 0 1589900 -200.1168 -200.1168 -0.034394244 -0.064637438 -0.040350323 0.0018050296 -200.1168 0 1590000 -200.1168 -200.1168 -0.00053029541 -0.012659474 -0.0108388 0.021907387 -200.1168 0 1590100 -200.1168 -200.1168 0.0084926581 0.01098093 0.0078275071 0.0066695371 -200.1168 0 1590200 -200.1168 -200.1168 0.0014256333 -0.01482292 -0.0022956853 0.021395505 -200.1168 0 1590300 -200.1168 -200.1168 0.0043753393 -0.0036154322 0.016093306 0.00064814416 -200.1168 0 1590323 -200.1168 -200.1168 -9.7093984e-05 0.00034939499 -0.00075629824 0.0001156213 -200.1168 0 Loop time of 11.7392 on 1 procs for 1119 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.116575059 -200.116804674 -200.116804674 Force two-norm initial, final = 0.192297 4.29062e-06 Force max component initial, final = 0.1676 3.06797e-06 Final line search alpha, max atom move = 1 3.06797e-06 Iterations, force evaluations = 1119 2238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.951 | 10.951 | 10.951 | 0.0 | 93.29 Neigh | 0.15283 | 0.15283 | 0.15283 | 0.0 | 1.30 Comm | 0.17371 | 0.17371 | 0.17371 | 0.0 | 1.48 Output | 0.00065064 | 0.00065064 | 0.00065064 | 0.0 | 0.01 Modify | 0.0023017 | 0.0023017 | 0.0023017 | 0.0 | 0.02 Other | | 0.4587 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74774 ave 74774 max 74774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74774 Ave neighs/atom = 644.603 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 : 1590323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590323 -200.1071 -200.1071 3.228119 -10.135883 0.84113133 18.979108 -200.1071 0 1590400 -200.10715 -200.10715 0.1749112 0.38010165 0.40434654 -0.25971458 -200.10715 0 1590500 -200.10715 -200.10715 -0.040790863 0.12427481 -0.065055822 -0.18159157 -200.10715 0 1590600 -200.10715 -200.10715 0.14406259 0.20544101 -0.0228626 0.24960936 -200.10715 0 1590700 -200.10715 -200.10715 0.02454812 0.0071410172 -0.0069636902 0.073467032 -200.10715 0 1590800 -200.10715 -200.10715 -0.018703636 -0.0252179 -0.051777794 0.020884787 -200.10715 0 1590900 -200.10715 -200.10715 -0.00070773175 -0.0032867567 -0.0011134865 0.002277048 -200.10715 0 1590966 -200.10715 -200.10715 1.315439e-07 0.0037193439 -0.00031221805 -0.0034067312 -200.10715 0 Loop time of 6.71742 on 1 procs for 643 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 = -200.107095571 -200.107148456 -200.107148456 Force two-norm initial, final = 0.0886784 2.13016e-05 Force max component initial, final = 0.076993 1.50895e-05 Final line search alpha, max atom move = 1 1.50895e-05 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3057 | 6.3057 | 6.3057 | 0.0 | 93.87 Neigh | 0.030636 | 0.030636 | 0.030636 | 0.0 | 0.46 Comm | 0.11873 | 0.11873 | 0.11873 | 0.0 | 1.77 Output | 0.0003891 | 0.0003891 | 0.0003891 | 0.0 | 0.01 Modify | 0.009475 | 0.009475 | 0.009475 | 0.0 | 0.14 Other | | 0.2525 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9378 ave 9378 max 9378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74770 ave 74770 max 74770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74770 Ave neighs/atom = 644.569 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 : 1590966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590966 -200.10903 -200.10903 -0.69955091 1.8231554 -0.28263877 -3.6391694 -200.10903 0 1591000 -200.10903 -200.10903 -0.48580168 -0.16838184 -0.44719657 -0.84182664 -200.10903 0 1591100 -200.10903 -200.10903 0.030849925 0.10674285 -0.036938224 0.022745155 -200.10903 0 1591200 -200.10903 -200.10903 -0.088064115 -0.26822249 0.1413363 -0.13730616 -200.10903 0 1591300 -200.10903 -200.10903 -0.0067013248 0.083354653 -0.023825486 -0.079633141 -200.10903 0 1591400 -200.10903 -200.10903 -0.042538355 -0.031274325 -0.0031618647 -0.093178876 -200.10903 0 1591500 -200.10903 -200.10903 0.023571462 0.049274744 0.041227169 -0.019787528 -200.10903 0 1591600 -200.10903 -200.10903 -0.020337541 -0.027546556 -0.021080323 -0.012385743 -200.10903 0 1591700 -200.10903 -200.10903 0.0084982673 0.0038934857 0.013544529 0.0080567873 -200.10903 0 1591800 -200.10903 -200.10903 -0.010993585 -0.015340424 -0.01581373 -0.0018266007 -200.10903 0 1591900 -200.10903 -200.10903 0.0081762134 0.0055705806 0.0060931553 0.012864904 -200.10903 0 1592000 -200.10903 -200.10903 -0.00056955762 -0.0032406201 -0.0020008237 0.0035327709 -200.10903 0 1592010 -200.10903 -200.10903 0.0010687737 0.0015328937 -0.0025267891 0.0042002166 -200.10903 0 Loop time of 10.8288 on 1 procs for 1044 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.109027615 -200.109034608 -200.109034608 Force two-norm initial, final = 0.0174749 2.46593e-05 Force max component initial, final = 0.0147636 1.70398e-05 Final line search alpha, max atom move = 1 1.70398e-05 Iterations, force evaluations = 1044 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.143 | 10.143 | 10.143 | 0.0 | 93.67 Neigh | 0.031755 | 0.031755 | 0.031755 | 0.0 | 0.29 Comm | 0.15859 | 0.15859 | 0.15859 | 0.0 | 1.46 Output | 0.00063682 | 0.00063682 | 0.00063682 | 0.0 | 0.01 Modify | 0.010298 | 0.010298 | 0.010298 | 0.0 | 0.10 Other | | 0.4846 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74766 ave 74766 max 74766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74766 Ave neighs/atom = 644.534 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 : 1592010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592010 -200.12232 -200.12232 -4.6330583 13.763742 -0.99549027 -26.667426 -200.12232 0 1592100 -200.12242 -200.12242 0.7848098 0.099149966 1.8544594 0.40082 -200.12242 0 1592200 -200.12242 -200.12242 0.04434468 0.086685113 0.027789088 0.018559839 -200.12242 0 1592300 -200.12242 -200.12242 -0.062007731 -0.096971226 -0.027989246 -0.061062722 -200.12242 0 1592400 -200.12242 -200.12242 0.010689367 0.014360937 0.010038292 0.0076688732 -200.12242 0 1592500 -200.12242 -200.12242 0.036542191 0.032691442 0.042197841 0.034737292 -200.12242 0 1592562 -200.12242 -200.12242 0.0023923378 0.00039100327 0.0014868371 0.0052991731 -200.12242 0 Loop time of 5.85692 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 = -200.122324122 -200.122420712 -200.122420712 Force two-norm initial, final = 0.123505 2.30637e-05 Force max component initial, final = 0.108185 2.14987e-05 Final line search alpha, max atom move = 1 2.14987e-05 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4093 | 5.4093 | 5.4093 | 0.0 | 92.36 Neigh | 0.1152 | 0.1152 | 0.1152 | 0.0 | 1.97 Comm | 0.095183 | 0.095183 | 0.095183 | 0.0 | 1.63 Output | 0.00030828 | 0.00030828 | 0.00030828 | 0.0 | 0.01 Modify | 0.0011504 | 0.0011504 | 0.0011504 | 0.0 | 0.02 Other | | 0.2358 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74730 ave 74730 max 74730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74730 Ave neighs/atom = 644.224 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 : 1592562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592562 -200.14665 -200.14665 -8.3071647 24.688687 -1.888616 -47.721565 -200.14665 0 1592600 -200.14694 -200.14694 -0.97562739 -1.3743164 -0.43454395 -1.1180218 -200.14694 0 1592700 -200.14695 -200.14695 0.46092064 0.25601264 0.77395659 0.35279271 -200.14695 0 1592800 -200.14696 -200.14696 0.057502084 0.079960147 -0.02408219 0.1166283 -200.14696 0 1592900 -200.14696 -200.14696 0.033452473 -0.060697149 0.024998702 0.13605586 -200.14696 0 1593000 -200.14696 -200.14696 0.0023535667 0.0011151466 -0.0028405381 0.0087860917 -200.14696 0 1593100 -200.14696 -200.14696 0.013558499 0.0013925918 0.07517979 -0.035896884 -200.14696 0 1593200 -200.14696 -200.14696 -0.0017565574 0.0032476124 0.012800797 -0.021318081 -200.14696 0 1593300 -200.14696 -200.14696 -0.0044768928 -0.002840732 -0.0014720942 -0.0091178521 -200.14696 0 1593400 -200.14696 -200.14696 -0.0070856992 -0.008988167 -0.0088097046 -0.0034592261 -200.14696 0 1593500 -200.14696 -200.14696 -0.0088267141 -0.010669572 -0.010019144 -0.0057914261 -200.14696 0 1593600 -200.14696 -200.14696 -0.007693852 -0.0088415336 -0.0086645398 -0.0055754827 -200.14696 0 1593700 -200.14696 -200.14696 0.00054074192 0.00085477586 0.00030125614 0.00046619377 -200.14696 0 1593800 -200.14696 -200.14696 -5.0695576e-06 0.00085090049 -2.5062881e-05 -0.00084104628 -200.14696 0 Loop time of 13.043 on 1 procs for 1238 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.146647998 -200.146956358 -200.146956358 Force two-norm initial, final = 0.221109 5.24773e-06 Force max component initial, final = 0.193589 3.45109e-06 Final line search alpha, max atom move = 1 3.45109e-06 Iterations, force evaluations = 1238 2474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.046 | 12.046 | 12.046 | 0.0 | 92.36 Neigh | 0.17048 | 0.17048 | 0.17048 | 0.0 | 1.31 Comm | 0.25258 | 0.25258 | 0.25258 | 0.0 | 1.94 Output | 0.00074482 | 0.00074482 | 0.00074482 | 0.0 | 0.01 Modify | 0.0026941 | 0.0026941 | 0.0026941 | 0.0 | 0.02 Other | | 0.5704 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9370 ave 9370 max 9370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74786 ave 74786 max 74786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74786 Ave neighs/atom = 644.707 Neighbor list builds = 58 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1593800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1593800 -200.18133 -200.18133 -11.870777 34.710129 -2.8506141 -67.471845 -200.18133 0 1593900 -200.18195 -200.18195 -0.0088013038 -0.17825042 -0.025427424 0.17727394 -200.18195 0 1594000 -200.18195 -200.18195 0.1842183 0.17794884 0.11071945 0.26398662 -200.18195 0 1594100 -200.18195 -200.18195 -0.12494585 0.015491137 -0.20846977 -0.18185892 -200.18195 0 1594200 -200.18195 -200.18195 -0.049977966 -0.020830662 -0.055386792 -0.073716443 -200.18195 0 1594300 -200.18195 -200.18195 -0.039000378 -0.029014664 -0.074380751 -0.01360572 -200.18195 0 1594400 -200.18195 -200.18195 -0.032828543 -0.030597613 -0.059566509 -0.0083215069 -200.18195 0 1594500 -200.18195 -200.18195 -0.013333943 -0.066779923 -0.011407264 0.038185357 -200.18195 0 1594600 -200.18195 -200.18195 0.014650806 0.01652738 0.0067740576 0.020650979 -200.18195 0 1594700 -200.18195 -200.18195 0.0038744548 0.0030278107 0.0031759403 0.0054196134 -200.18195 0 1594754 -200.18195 -200.18195 -0.0081501682 -0.011632037 -0.0064314737 -0.0063869944 -200.18195 0 Loop time of 10.1007 on 1 procs for 954 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.18133269 -200.181953705 -200.181953705 Force two-norm initial, final = 0.312234 5.99394e-05 Force max component initial, final = 0.273683 4.71688e-05 Final line search alpha, max atom move = 1 4.71688e-05 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3282 | 9.3282 | 9.3282 | 0.0 | 92.35 Neigh | 0.16507 | 0.16507 | 0.16507 | 0.0 | 1.63 Comm | 0.16618 | 0.16618 | 0.16618 | 0.0 | 1.65 Output | 0.00057626 | 0.00057626 | 0.00057626 | 0.0 | 0.01 Modify | 0.002079 | 0.002079 | 0.002079 | 0.0 | 0.02 Other | | 0.4386 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74782 ave 74782 max 74782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74782 Ave neighs/atom = 644.672 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 : 1594754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1594754 -200.22533 -200.22533 -15.093113 42.728237 -3.1573135 -84.850261 -200.22533 0 1594800 -200.22627 -200.22627 8.0386677 7.5083586 -0.57106094 17.178705 -200.22627 0 1594900 -200.22631 -200.22631 0.62771788 0.12743899 1.9439874 -0.18827272 -200.22631 0 1595000 -200.22632 -200.22632 0.65464296 0.44094303 0.88977113 0.63321472 -200.22632 0 1595100 -200.22632 -200.22632 0.77113215 1.2148371 0.49014729 0.60841206 -200.22632 0 1595200 -200.22632 -200.22632 -0.099225592 -0.16370603 -0.063243302 -0.07072744 -200.22632 0 1595300 -200.22632 -200.22632 0.0018341426 0.021953165 -0.020574271 0.0041235336 -200.22632 0 1595400 -200.22632 -200.22632 -0.0075756895 -0.0095541269 -0.0003816293 -0.012791312 -200.22632 0 1595500 -200.22632 -200.22632 -0.00020418753 -0.00045594291 -0.00047319296 0.00031657328 -200.22632 0 1595600 -200.22632 -200.22632 -1.4073943e-05 -2.5842345e-05 -2.4786513e-06 -1.3900833e-05 -200.22632 0 1595700 -200.22632 -200.22632 7.7124439e-09 -1.2736739e-07 1.3018432e-07 2.0320399e-08 -200.22632 0 1595800 -200.22632 -200.22632 2.4669828e-09 1.7192188e-09 3.1567666e-09 2.524963e-09 -200.22632 0 1595900 -200.22632 -200.22632 3.7171818e-10 4.0553864e-10 1.7532308e-10 5.3429282e-10 -200.22632 0 1595961 -200.22632 -200.22632 -6.8459713e-10 -3.1975255e-10 -7.0761525e-10 -1.0264236e-09 -200.22632 0 Loop time of 12.8406 on 1 procs for 1207 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.225327255 -200.226320791 -200.226320791 Force two-norm initial, final = 0.390871 5.36063e-12 Force max component initial, final = 0.344133 4.16346e-12 Final line search alpha, max atom move = 1 4.16346e-12 Iterations, force evaluations = 1207 2414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.856 | 11.856 | 11.856 | 0.0 | 92.33 Neigh | 0.29312 | 0.29312 | 0.29312 | 0.0 | 2.28 Comm | 0.1801 | 0.1801 | 0.1801 | 0.0 | 1.40 Output | 0.00071383 | 0.00071383 | 0.00071383 | 0.0 | 0.01 Modify | 0.0025795 | 0.0025795 | 0.0025795 | 0.0 | 0.02 Other | | 0.5082 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74862 ave 74862 max 74862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74862 Ave neighs/atom = 645.362 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 : 1595961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1595961 -200.27713 -200.27713 -17.566345 49.450826 -3.3910518 -98.758808 -200.27713 0 1596000 -200.27842 -200.27842 -3.5495256 -5.3705481 -1.3453788 -3.93265 -200.27842 0 1596100 -200.2785 -200.2785 -0.80745835 -1.0127436 -0.86673535 -0.54289607 -200.2785 0 1596200 -200.2785 -200.2785 -0.17068846 -0.35441033 0.054127083 -0.21178213 -200.2785 0 1596300 -200.2785 -200.2785 -0.21898706 -0.25670386 -0.16514718 -0.23511014 -200.2785 0 1596400 -200.2785 -200.2785 0.049541436 0.051231649 0.027902647 0.06949001 -200.2785 0 1596500 -200.2785 -200.2785 -0.039859926 -0.05812125 -0.11217701 0.050718484 -200.2785 0 1596600 -200.2785 -200.2785 -0.0032627619 -0.001806343 -0.0036222859 -0.0043596568 -200.2785 0 1596700 -200.2785 -200.2785 -0.0013801085 -0.0074670915 0.001137161 0.0021896048 -200.2785 0 1596800 -200.2785 -200.2785 -0.00080809201 -0.00031479168 -0.0019483139 -0.0001611704 -200.2785 0 1596900 -200.2785 -200.2785 3.9900887e-05 0.00013818403 -0.00014115459 0.00012267322 -200.2785 0 1597000 -200.2785 -200.2785 -2.5196532e-05 5.3904711e-05 -0.00013668717 7.1928666e-06 -200.2785 0 1597023 -200.2785 -200.2785 -3.6493864e-07 -4.029966e-06 2.5547879e-06 3.8036215e-07 -200.2785 0 Loop time of 11.2765 on 1 procs for 1062 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.277127127 -200.278498109 -200.278498109 Force two-norm initial, final = 0.454367 1.89774e-07 Force max component initial, final = 0.400479 5.92071e-08 Final line search alpha, max atom move = 0.5 2.96035e-08 Iterations, force evaluations = 1062 2123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.446 | 10.446 | 10.446 | 0.0 | 92.63 Neigh | 0.18522 | 0.18522 | 0.18522 | 0.0 | 1.64 Comm | 0.21954 | 0.21954 | 0.21954 | 0.0 | 1.95 Output | 0.00066328 | 0.00066328 | 0.00066328 | 0.0 | 0.01 Modify | 0.0022485 | 0.0022485 | 0.0022485 | 0.0 | 0.02 Other | | 0.4232 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74878 ave 74878 max 74878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74878 Ave neighs/atom = 645.5 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1597023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1597023 -200.3347 -200.3347 -19.245315 52.8985 -2.6864636 -107.94798 -200.3347 0 1597100 -200.33632 -200.33632 0.67640146 0.20039974 0.65896034 1.1698443 -200.33632 0 1597200 -200.33637 -200.33637 0.61638651 1.3851488 0.41587562 0.048135124 -200.33637 0 1597300 -200.33637 -200.33637 0.13618188 -0.20966272 0.36878748 0.24942088 -200.33637 0 1597400 -200.33638 -200.33638 0.10418421 -0.13527871 -0.25190314 0.69973449 -200.33638 0 1597500 -200.33638 -200.33638 0.031115464 0.0039299934 0.033146039 0.056270358 -200.33638 0 1597600 -200.33638 -200.33638 0.031125193 0.038305652 0.036827468 0.018242459 -200.33638 0 1597700 -200.33638 -200.33638 -0.023506277 -0.016031634 0.0011562579 -0.055643455 -200.33638 0 1597800 -200.33638 -200.33638 -2.8571948e-06 -0.0027527736 0.0013032034 0.0014409986 -200.33638 0 1597900 -200.33638 -200.33638 -0.00015865106 -0.0010233053 7.3429951e-05 0.00047392217 -200.33638 0 1598000 -200.33638 -200.33638 -1.386153e-06 -3.2641728e-05 6.8042028e-05 -3.9558759e-05 -200.33638 0 1598058 -200.33638 -200.33638 8.6808351e-06 3.6232785e-06 1.4141569e-05 8.2776573e-06 -200.33638 0 Loop time of 11.0622 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 = -200.334696027 -200.336380707 -200.336380707 Force two-norm initial, final = 0.494511 6.82734e-08 Force max component initial, final = 0.437659 5.7329e-08 Final line search alpha, max atom move = 1 5.7329e-08 Iterations, force evaluations = 1035 2070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.149 | 10.149 | 10.149 | 0.0 | 91.74 Neigh | 0.26311 | 0.26311 | 0.26311 | 0.0 | 2.38 Comm | 0.21184 | 0.21184 | 0.21184 | 0.0 | 1.91 Output | 0.00059533 | 0.00059533 | 0.00059533 | 0.0 | 0.01 Modify | 0.0021448 | 0.0021448 | 0.0021448 | 0.0 | 0.02 Other | | 0.4359 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74742 ave 74742 max 74742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74742 Ave neighs/atom = 644.328 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 : 1598058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1598058 -200.39539 -200.39539 -19.949276 53.436973 -1.2745614 -112.01024 -200.39539 0 1598100 -200.39711 -200.39711 2.7818076 -0.93483112 4.1184286 5.1618253 -200.39711 0 1598200 -200.39724 -200.39724 -3.4366532 -6.2637668 -1.7764496 -2.2697431 -200.39724 0 1598300 -200.39725 -200.39725 0.38427941 0.20321143 0.88289824 0.066728549 -200.39725 0 1598400 -200.39725 -200.39725 0.00044339064 0.0061457423 -0.0016213121 -0.0031942584 -200.39725 0 1598500 -200.39725 -200.39725 0.018654971 0.019320828 -0.033513041 0.070157126 -200.39725 0 1598600 -200.39725 -200.39725 -0.00024076794 -7.1500053e-05 -0.00028953741 -0.00036126636 -200.39725 0 1598700 -200.39725 -200.39725 7.7345418e-05 0.00013451342 5.569818e-05 4.1824657e-05 -200.39725 0 1598792 -200.39725 -200.39725 -4.1431017e-07 7.4996354e-07 1.3011316e-06 -3.2940257e-06 -200.39725 0 Loop time of 8.11731 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 = -200.395392586 -200.397254316 -200.397254316 Force two-norm initial, final = 0.510514 1.54441e-08 Force max component initial, final = 0.454036 1.33551e-08 Final line search alpha, max atom move = 1 1.33551e-08 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2507 | 7.2507 | 7.2507 | 0.0 | 89.32 Neigh | 0.4391 | 0.4391 | 0.4391 | 0.0 | 5.41 Comm | 0.12961 | 0.12961 | 0.12961 | 0.0 | 1.60 Output | 0.00045276 | 0.00045276 | 0.00045276 | 0.0 | 0.01 Modify | 0.0015781 | 0.0015781 | 0.0015781 | 0.0 | 0.02 Other | | 0.2959 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74766 ave 74766 max 74766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74766 Ave neighs/atom = 644.534 Neighbor list builds = 146 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1598792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1598792 -200.45596 -200.45596 -19.793015 50.13916 0.62708293 -110.14529 -200.45596 0 1598800 -200.45715 -200.45715 -0.29873438 7.726697 -4.6232758 -3.9996244 -200.45715 0 1598900 -200.4578 -200.4578 0.24436952 0.13026159 0.68297941 -0.080132454 -200.4578 0 1599000 -200.45781 -200.45781 0.27207207 -0.019365126 0.50449353 0.33108781 -200.45781 0 1599100 -200.45781 -200.45781 0.072165151 -0.43308058 0.17077233 0.4788037 -200.45781 0 1599200 -200.45781 -200.45781 -0.12219576 -0.24806056 -0.22956849 0.11104176 -200.45781 0 1599300 -200.45781 -200.45781 0.19646832 0.1320356 0.21197025 0.24539912 -200.45781 0 1599400 -200.45781 -200.45781 -0.012132595 -0.031643779 -0.084231507 0.079477501 -200.45781 0 1599500 -200.45781 -200.45781 -0.0079573734 0.0057230924 -0.010455999 -0.019139214 -200.45781 0 1599600 -200.45781 -200.45781 0.0035137375 0.0029542317 0.0035668798 0.0040201012 -200.45781 0 1599700 -200.45781 -200.45781 0.00046997075 0.00055977244 0.00050326418 0.00034687563 -200.45781 0 1599800 -200.45781 -200.45781 0.00011649918 0.00016563938 0.00027196057 -8.8102405e-05 -200.45781 0 1599850 -200.45781 -200.45781 2.7113491e-05 3.5174967e-05 3.4520342e-05 1.1645164e-05 -200.45781 0 Loop time of 11.3946 on 1 procs for 1058 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.455963339 -200.45781259 -200.45781259 Force two-norm initial, final = 0.497951 2.13781e-07 Force max component initial, final = 0.446383 1.42481e-07 Final line search alpha, max atom move = 1 1.42481e-07 Iterations, force evaluations = 1058 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.484 | 10.484 | 10.484 | 0.0 | 92.01 Neigh | 0.25356 | 0.25356 | 0.25356 | 0.0 | 2.23 Comm | 0.15724 | 0.15724 | 0.15724 | 0.0 | 1.38 Output | 0.00066376 | 0.00066376 | 0.00066376 | 0.0 | 0.01 Modify | 0.0022581 | 0.0022581 | 0.0022581 | 0.0 | 0.02 Other | | 0.497 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74810 ave 74810 max 74810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74810 Ave neighs/atom = 644.914 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 : 1599850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1599850 -200.51265 -200.51265 -18.362415 43.341683 3.4676438 -101.89657 -200.51265 0 1599900 -200.51412 -200.51412 -1.6576517 1.5242878 0.39191029 -6.8891532 -200.51412 0 1600000 -200.51426 -200.51426 0.071299325 0.066371777 0.23716138 -0.089635184 -200.51426 0 1600100 -200.51426 -200.51426 0.23761866 0.32448689 0.35419429 0.034174806 -200.51426 0 1600200 -200.51426 -200.51426 -0.00072478523 0.0012560074 0.0036292493 -0.0070596123 -200.51426 0 1600300 -200.51426 -200.51426 -0.00031168699 -0.00053147543 9.9406457e-06 -0.00041352619 -200.51426 0 1600395 -200.51426 -200.51426 0.0002587938 0.00031577705 0.0003022014 0.00015840296 -200.51426 0 Loop time of 6.01754 on 1 procs for 545 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.512650232 -200.514264166 -200.514264166 Force two-norm initial, final = 0.455973 1.90604e-06 Force max component initial, final = 0.41287 1.2789e-06 Final line search alpha, max atom move = 1 1.2789e-06 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3311 | 5.3311 | 5.3311 | 0.0 | 88.59 Neigh | 0.30152 | 0.30152 | 0.30152 | 0.0 | 5.01 Comm | 0.12201 | 0.12201 | 0.12201 | 0.0 | 2.03 Output | 0.00029874 | 0.00029874 | 0.00029874 | 0.0 | 0.00 Modify | 0.0011849 | 0.0011849 | 0.0011849 | 0.0 | 0.02 Other | | 0.2614 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74898 ave 74898 max 74898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74898 Ave neighs/atom = 645.672 Neighbor list builds = 110 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 : 1600395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1600395 -200.56142 -200.56142 -15.634941 32.647505 6.9912842 -86.543613 -200.56142 0 1600400 -200.56215 -200.56215 -10.282634 13.724279 -29.365085 -15.207097 -200.56215 0 1600500 -200.5626 -200.5626 -0.78673753 -0.47601455 0.057779697 -1.9419777 -200.5626 0 1600600 -200.56261 -200.56261 -0.030400092 0.032766827 0.058473616 -0.18244072 -200.56261 0 1600700 -200.56261 -200.56261 -0.014740401 0.055146042 -0.0028872738 -0.096479972 -200.56261 0 1600800 -200.56261 -200.56261 0.049380076 0.065513277 0.13188689 -0.049259938 -200.56261 0 1600900 -200.56261 -200.56261 0.0048937668 -0.0053212217 0.0032033197 0.016799202 -200.56261 0 1601000 -200.56261 -200.56261 -3.6090667e-05 0.00025793988 3.1064012e-05 -0.00039727589 -200.56261 0 1601100 -200.56261 -200.56261 9.7704952e-09 1.4033111e-08 -1.3376249e-08 2.8654624e-08 -200.56261 0 1601200 -200.56261 -200.56261 4.6886538e-08 5.8619431e-08 1.2106378e-07 -3.90236e-08 -200.56261 0 1601300 -200.56261 -200.56261 -4.0022348e-11 -4.6172888e-09 1.4422398e-09 3.054982e-09 -200.56261 0 1601320 -200.56261 -200.56261 1.1551088e-09 8.2889599e-10 2.6878163e-09 -5.1385991e-11 -200.56261 0 Loop time of 9.89885 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 = -200.561422532 -200.562613074 -200.562613074 Force two-norm initial, final = 0.382007 1.16563e-11 Force max component initial, final = 0.350599 1.08874e-11 Final line search alpha, max atom move = 1 1.08874e-11 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1097 | 9.1097 | 9.1097 | 0.0 | 92.03 Neigh | 0.25905 | 0.25905 | 0.25905 | 0.0 | 2.62 Comm | 0.18322 | 0.18322 | 0.18322 | 0.0 | 1.85 Output | 0.00060296 | 0.00060296 | 0.00060296 | 0.0 | 0.01 Modify | 0.010051 | 0.010051 | 0.010051 | 0.0 | 0.10 Other | | 0.3363 | | | 3.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74906 ave 74906 max 74906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74906 Ave neighs/atom = 645.741 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 : 1601320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1601320 -200.59848 -200.59848 -11.860296 18.523283 11.279614 -65.383785 -200.59848 0 1601400 -200.59911 -200.59911 -1.7791182 -0.2679103 -4.2246697 -0.84477448 -200.59911 0 1601500 -200.59915 -200.59915 -1.5612 -2.1132704 -3.0172603 0.44693062 -200.59915 0 1601600 -200.59916 -200.59916 -0.049058528 0.077697542 -0.21345812 -0.011415009 -200.59916 0 1601700 -200.59917 -200.59917 -0.021065953 0.086663408 0.029157459 -0.17901873 -200.59917 0 1601800 -200.59917 -200.59917 -0.0030239322 0.0086345838 0.0081892309 -0.025895611 -200.59917 0 1601900 -200.59917 -200.59917 0.029168606 0.032309312 0.044701227 0.01049528 -200.59917 0 1602000 -200.59917 -200.59917 -0.00043066571 -0.016197467 0.013689616 0.0012158538 -200.59917 0 1602100 -200.59917 -200.59917 -0.0091520135 -0.009032868 -0.0096267122 -0.0087964602 -200.59917 0 1602200 -200.59917 -200.59917 1.9560146e-06 9.1421589e-07 -1.3263464e-07 5.0864627e-06 -200.59917 0 1602254 -200.59917 -200.59917 3.0277723e-06 3.952845e-06 1.9107282e-06 3.2197438e-06 -200.59917 0 Loop time of 10.199 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 = -200.59847795 -200.599165784 -200.599165784 Force two-norm initial, final = 0.283868 2.27114e-08 Force max component initial, final = 0.264839 1.60072e-08 Final line search alpha, max atom move = 1 1.60072e-08 Iterations, force evaluations = 934 1867 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0698 | 9.0698 | 9.0698 | 0.0 | 88.93 Neigh | 0.45495 | 0.45495 | 0.45495 | 0.0 | 4.46 Comm | 0.22663 | 0.22663 | 0.22663 | 0.0 | 2.22 Output | 0.00057077 | 0.00057077 | 0.00057077 | 0.0 | 0.01 Modify | 0.010076 | 0.010076 | 0.010076 | 0.0 | 0.10 Other | | 0.437 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74882 ave 74882 max 74882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74882 Ave neighs/atom = 645.534 Neighbor list builds = 158 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1602254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1602254 -200.62087 -200.62087 -7.2904656 1.9114328 15.317462 -39.100292 -200.62087 0 1602300 -200.62108 -200.62108 4.3964419 4.3300344 -1.7572534 10.616545 -200.62108 0 1602400 -200.62111 -200.62111 0.298984 1.4497959 0.38845088 -0.94129482 -200.62111 0 1602500 -200.62112 -200.62112 -0.91557685 -0.59172364 -1.3848222 -0.77018465 -200.62112 0 1602600 -200.62112 -200.62112 0.0055129017 0.057236948 -0.34753313 0.30683489 -200.62112 0 1602700 -200.62112 -200.62112 -0.016513407 -0.076822988 -0.040613087 0.067895853 -200.62112 0 1602800 -200.62112 -200.62112 0.0017089081 0.0058208787 -0.0019921861 0.0012980316 -200.62112 0 1602900 -200.62112 -200.62112 0.0004570849 -0.011881048 0.0053754397 0.0078768631 -200.62112 0 1603000 -200.62112 -200.62112 0.001046557 0.0013064575 0.0014120846 0.00042112888 -200.62112 0 1603100 -200.62112 -200.62112 -9.7761817e-07 1.2043015e-05 -1.4437812e-05 -5.3805688e-07 -200.62112 0 1603148 -200.62112 -200.62112 -4.9440662e-09 -6.7414334e-09 -6.0720241e-09 -2.0187411e-09 -200.62112 0 Loop time of 9.92534 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 = -200.620866622 -200.621121962 -200.621121962 Force two-norm initial, final = 0.173213 5.18038e-11 Force max component initial, final = 0.158359 2.73009e-11 Final line search alpha, max atom move = 1 2.73009e-11 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7523 | 8.7523 | 8.7523 | 0.0 | 88.18 Neigh | 0.59438 | 0.59438 | 0.59438 | 0.0 | 5.99 Comm | 0.17055 | 0.17055 | 0.17055 | 0.0 | 1.72 Output | 0.00055075 | 0.00055075 | 0.00055075 | 0.0 | 0.01 Modify | 0.0018914 | 0.0018914 | 0.0018914 | 0.0 | 0.02 Other | | 0.4057 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74870 ave 74870 max 74870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74870 Ave neighs/atom = 645.431 Neighbor list builds = 195 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1603148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603148 -200.62712 -200.62712 -2.2074783 -15.498668 19.827285 -10.951052 -200.62712 0 1603200 -200.62716 -200.62716 0.01557066 0.38477538 0.11948556 -0.45754896 -200.62716 0 1603300 -200.62716 -200.62716 0.08049654 -0.052203166 0.082639613 0.21105317 -200.62716 0 1603400 -200.62716 -200.62716 -0.048896863 -0.052799607 -0.15903357 0.065142592 -200.62716 0 1603500 -200.62716 -200.62716 0.0013294155 0.0055986819 0.0064547436 -0.008065179 -200.62716 0 1603600 -200.62716 -200.62716 -0.0006140284 -0.00038973563 -0.00028942039 -0.0011629292 -200.62716 0 1603700 -200.62716 -200.62716 6.5004223e-07 3.1299548e-06 -7.2970304e-06 6.1172023e-06 -200.62716 0 1603800 -200.62716 -200.62716 2.7479633e-07 4.7411134e-06 -2.6182111e-06 -1.2985133e-06 -200.62716 0 1603823 -200.62716 -200.62716 -2.962235e-06 -2.1042945e-06 -3.9040744e-06 -2.878336e-06 -200.62716 0 Loop time of 7.09298 on 1 procs for 675 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.627121475 -200.62715754 -200.62715754 Force two-norm initial, final = 0.111663 2.14543e-08 Force max component initial, final = 0.0802968 1.58086e-08 Final line search alpha, max atom move = 1 1.58086e-08 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6109 | 6.6109 | 6.6109 | 0.0 | 93.20 Neigh | 0.088218 | 0.088218 | 0.088218 | 0.0 | 1.24 Comm | 0.11451 | 0.11451 | 0.11451 | 0.0 | 1.61 Output | 0.0004158 | 0.0004158 | 0.0004158 | 0.0 | 0.01 Modify | 0.0014119 | 0.0014119 | 0.0014119 | 0.0 | 0.02 Other | | 0.2776 | | | 3.91 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: 74866 ave 74866 max 74866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74866 Ave neighs/atom = 645.397 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1603823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603823 -200.61762 -200.61762 2.9254131 -31.934472 23.353223 17.357488 -200.61762 0 1603900 -200.6177 -200.6177 -0.20364108 -0.25259743 1.051681 -1.4100068 -200.6177 0 1604000 -200.6177 -200.6177 0.099943358 0.12613472 -0.33810733 0.51180269 -200.6177 0 1604100 -200.6177 -200.6177 0.010411331 0.14633558 0.1568304 -0.27193198 -200.6177 0 1604200 -200.6177 -200.6177 -0.0092055585 0.019514355 -0.0114623 -0.035668731 -200.6177 0 1604300 -200.6177 -200.6177 0.0030450602 0.0010446643 0.0045732381 0.0035172782 -200.6177 0 1604400 -200.6177 -200.6177 1.7884786e-05 1.6501623e-05 3.5776772e-05 1.3759623e-06 -200.6177 0 1604500 -200.6177 -200.6177 -1.8397184e-05 -1.3859076e-05 -2.3165744e-05 -1.8166732e-05 -200.6177 0 1604600 -200.6177 -200.6177 1.0972217e-06 1.0034959e-06 9.0550751e-07 1.3826618e-06 -200.6177 0 1604700 -200.6177 -200.6177 7.0656829e-10 7.1982873e-10 2.0070633e-09 -6.0718718e-10 -200.6177 0 1604800 -200.6177 -200.6177 2.9061778e-09 3.8708196e-09 1.3517587e-10 4.7125379e-09 -200.6177 0 1604845 -200.6177 -200.6177 5.9805834e-09 9.3044894e-09 1.3712911e-09 7.2659696e-09 -200.6177 0 Loop time of 10.7232 on 1 procs for 1022 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.617624652 -200.617702784 -200.617702784 Force two-norm initial, final = 0.175622 4.83258e-11 Force max component initial, final = 0.129326 3.76894e-11 Final line search alpha, max atom move = 1 3.76894e-11 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.005 | 10.005 | 10.005 | 0.0 | 93.30 Neigh | 0.10659 | 0.10659 | 0.10659 | 0.0 | 0.99 Comm | 0.18525 | 0.18525 | 0.18525 | 0.0 | 1.73 Output | 0.00062585 | 0.00062585 | 0.00062585 | 0.0 | 0.01 Modify | 0.0021689 | 0.0021689 | 0.0021689 | 0.0 | 0.02 Other | | 0.4234 | | | 3.95 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: 74822 ave 74822 max 74822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74822 Ave neighs/atom = 645.017 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 : 1604845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1604845 -200.59451 -200.59451 7.6505596 -45.347313 26.244932 42.054061 -200.59451 0 1604900 -200.59482 -200.59482 -0.95096152 -3.1163365 0.73372237 -0.47027038 -200.59482 0 1605000 -200.59483 -200.59483 0.20107393 0.33233253 -0.0071329847 0.27802223 -200.59483 0 1605100 -200.59483 -200.59483 0.02327579 0.03402584 0.13220483 -0.096403296 -200.59483 0 1605200 -200.59483 -200.59483 -0.042979592 -0.047973782 -0.068624914 -0.012340079 -200.59483 0 1605300 -200.59483 -200.59483 0.0031648747 0.012829457 0.0053723488 -0.0087071816 -200.59483 0 1605400 -200.59483 -200.59483 -0.0003949798 0.0014489884 0.0030740432 -0.005707971 -200.59483 0 1605500 -200.59483 -200.59483 -0.0013254178 -0.00019957913 -0.00090955776 -0.0028671165 -200.59483 0 1605600 -200.59483 -200.59483 9.6227882e-06 4.0629525e-06 1.506218e-05 9.7432321e-06 -200.59483 0 1605700 -200.59483 -200.59483 -2.5530679e-06 1.0703523e-06 -1.9425395e-05 1.0695839e-05 -200.59483 0 1605800 -200.59483 -200.59483 2.8255443e-10 2.2394833e-09 -1.7173788e-08 1.5781967e-08 -200.59483 0 1605900 -200.59483 -200.59483 -2.3703366e-09 3.263801e-10 -9.0628431e-09 1.6254533e-09 -200.59483 0 1606000 -200.59483 -200.59483 -1.0801214e-09 7.6547486e-09 1.0267508e-08 -2.1162621e-08 -200.59483 0 1606085 -200.59483 -200.59483 -6.0751661e-10 -7.339775e-10 2.2429072e-10 -1.3128631e-09 -200.59483 0 Loop time of 13.0088 on 1 procs for 1240 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.594513775 -200.594831873 -200.594831873 Force two-norm initial, final = 0.274214 6.66098e-12 Force max component initial, final = 0.183649 5.31636e-12 Final line search alpha, max atom move = 1 5.31636e-12 Iterations, force evaluations = 1240 2479 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.15 | 12.15 | 12.15 | 0.0 | 93.39 Neigh | 0.15059 | 0.15059 | 0.15059 | 0.0 | 1.16 Comm | 0.16092 | 0.16092 | 0.16092 | 0.0 | 1.24 Output | 0.00074649 | 0.00074649 | 0.00074649 | 0.0 | 0.01 Modify | 0.0025957 | 0.0025957 | 0.0025957 | 0.0 | 0.02 Other | | 0.5444 | | | 4.18 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: 74758 ave 74758 max 74758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74758 Ave neighs/atom = 644.466 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 : 1606085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1606085 -200.5612 -200.5612 11.068449 -55.211425 27.499992 60.916779 -200.5612 0 1606100 -200.56172 -200.56172 1.2147526 1.2934289 1.392563 0.95826605 -200.56172 0 1606200 -200.56181 -200.56181 -1.5187139 1.3563987 -1.2537431 -4.6587973 -200.56181 0 1606300 -200.56182 -200.56182 -0.00094969556 0.02778812 -0.011469669 -0.019167538 -200.56182 0 1606400 -200.56182 -200.56182 -0.010003418 -0.010765664 0.0043752134 -0.023619804 -200.56182 0 1606500 -200.56182 -200.56182 0.0006666241 0.0017447385 -0.0012273773 0.0014825112 -200.56182 0 1606600 -200.56182 -200.56182 0.00038342929 -0.00090332106 -0.0029495089 0.0050031179 -200.56182 0 1606696 -200.56182 -200.56182 -0.0024471932 -0.002180546 -0.00014149518 -0.0050195384 -200.56182 0 Loop time of 6.53577 on 1 procs for 611 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.561196131 -200.561816144 -200.561816144 Force two-norm initial, final = 0.354506 2.26591e-05 Force max component initial, final = 0.24672 2.03269e-05 Final line search alpha, max atom move = 1 2.03269e-05 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.041 | 6.041 | 6.041 | 0.0 | 92.43 Neigh | 0.1338 | 0.1338 | 0.1338 | 0.0 | 2.05 Comm | 0.13234 | 0.13234 | 0.13234 | 0.0 | 2.02 Output | 0.00034618 | 0.00034618 | 0.00034618 | 0.0 | 0.01 Modify | 0.0012631 | 0.0012631 | 0.0012631 | 0.0 | 0.02 Other | | 0.2271 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74746 ave 74746 max 74746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74746 Ave neighs/atom = 644.362 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 : 1606696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1606696 -200.52167 -200.52167 13.283617 -60.729795 27.308857 73.271788 -200.52167 0 1606700 -200.52216 -200.52216 1.0935826 -4.0392611 -54.19957 61.519579 -200.52216 0 1606800 -200.52252 -200.52252 -0.99466917 -1.1185842 -1.4289958 -0.43642751 -200.52252 0 1606900 -200.52252 -200.52252 -0.032712094 -0.034572755 -0.016135058 -0.047428469 -200.52252 0 1607000 -200.52252 -200.52252 0.10476355 0.091284967 0.20495022 0.018055469 -200.52252 0 1607100 -200.52252 -200.52252 -0.027462982 -0.0067883911 -0.075573719 -2.6836521e-05 -200.52252 0 1607200 -200.52252 -200.52252 0.021616081 0.017579877 0.010193332 0.037075034 -200.52252 0 1607300 -200.52252 -200.52252 0.0095595308 0.0080465013 0.016448216 0.0041838752 -200.52252 0 1607400 -200.52252 -200.52252 0.00093767965 0.052526196 -0.058534748 0.0088215906 -200.52252 0 1607500 -200.52252 -200.52252 -0.00094186116 -0.0018778731 -0.00043999805 -0.00050771229 -200.52252 0 1607600 -200.52252 -200.52252 -0.00010356447 -0.0027767248 0.00068377792 0.0017822535 -200.52252 0 1607700 -200.52252 -200.52252 0.0017205633 0.0010660682 -0.00067182923 0.004767451 -200.52252 0 1607800 -200.52252 -200.52252 0.00038675023 -0.00052524563 0.0022475785 -0.00056208215 -200.52252 0 1607900 -200.52252 -200.52252 0.0010111357 0.00016675762 0.0011791919 0.0016874575 -200.52252 0 1608000 -200.52252 -200.52252 -0.00050262704 -0.00069493252 -0.00069879193 -0.00011415666 -200.52252 0 1608040 -200.52252 -200.52252 0.0005024065 0.00034588971 0.00035164598 0.0008096838 -200.52252 0 Loop time of 14.111 on 1 procs for 1344 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.521665845 -200.522521764 -200.522521764 Force two-norm initial, final = 0.405254 3.87507e-06 Force max component initial, final = 0.296789 3.27912e-06 Final line search alpha, max atom move = 1 3.27912e-06 Iterations, force evaluations = 1344 2688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.125 | 13.125 | 13.125 | 0.0 | 93.01 Neigh | 0.15412 | 0.15412 | 0.15412 | 0.0 | 1.09 Comm | 0.2584 | 0.2584 | 0.2584 | 0.0 | 1.83 Output | 0.00082111 | 0.00082111 | 0.00082111 | 0.0 | 0.01 Modify | 0.0027866 | 0.0027866 | 0.0027866 | 0.0 | 0.02 Other | | 0.5695 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74698 ave 74698 max 74698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74698 Ave neighs/atom = 643.948 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1608040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1608040 -200.47989 -200.47989 14.220441 -61.262486 25.986403 77.937406 -200.47989 0 1608100 -200.48079 -200.48079 0.32274282 -0.066881957 0.21252206 0.82258835 -200.48079 0 1608200 -200.48082 -200.48082 0.98577031 1.0032969 0.81987197 1.1341421 -200.48082 0 1608300 -200.48082 -200.48082 0.23302623 0.64779763 -0.17438691 0.22566796 -200.48082 0 1608400 -200.48083 -200.48083 -1.5356136 2.4623753 -6.7949082 -0.274308 -200.48083 0 1608500 -200.48083 -200.48083 -0.011151043 -0.022636411 -0.01179128 0.00097456268 -200.48083 0 1608600 -200.48083 -200.48083 -0.00098090471 -0.0014702342 0.00017052286 -0.0016430027 -200.48083 0 1608700 -200.48083 -200.48083 0.00028859837 0.00071855013 0.00042565153 -0.00027840654 -200.48083 0 1608800 -200.48083 -200.48083 8.687458e-07 -8.1580511e-06 1.0132003e-05 6.3228602e-07 -200.48083 0 1608900 -200.48083 -200.48083 3.7268055e-08 5.0828154e-08 3.714348e-08 2.3832531e-08 -200.48083 0 1609000 -200.48083 -200.48083 1.2839373e-08 1.3496394e-08 1.0462989e-08 1.4558735e-08 -200.48083 0 1609013 -200.48083 -200.48083 1.8807998e-09 9.8503975e-10 3.6635297e-09 9.9382993e-10 -200.48083 0 Loop time of 10.3345 on 1 procs for 973 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.479887933 -200.480833784 -200.480833784 Force two-norm initial, final = 0.41976 1.59536e-11 Force max component initial, final = 0.315724 1.48402e-11 Final line search alpha, max atom move = 1 1.48402e-11 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5058 | 9.5058 | 9.5058 | 0.0 | 91.98 Neigh | 0.22601 | 0.22601 | 0.22601 | 0.0 | 2.19 Comm | 0.15263 | 0.15263 | 0.15263 | 0.0 | 1.48 Output | 0.00058961 | 0.00058961 | 0.00058961 | 0.0 | 0.01 Modify | 0.0020137 | 0.0020137 | 0.0020137 | 0.0 | 0.02 Other | | 0.4475 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74698 ave 74698 max 74698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74698 Ave neighs/atom = 643.948 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1609013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1609013 -200.43936 -200.43936 13.98615 -58.331448 23.504416 76.785483 -200.43936 0 1609100 -200.44023 -200.44023 3.2688635 2.9875879 7.1591449 -0.34014223 -200.44023 0 1609200 -200.44025 -200.44025 -0.13490659 0.082688207 -0.36048436 -0.12692361 -200.44025 0 1609300 -200.44025 -200.44025 -0.051482012 -0.14746014 -0.022528717 0.015542824 -200.44025 0 1609400 -200.44025 -200.44025 0.023779079 0.0093390493 0.025984957 0.036013232 -200.44025 0 1609500 -200.44025 -200.44025 0.056349285 0.061955894 0.043432874 0.063659088 -200.44025 0 1609600 -200.44025 -200.44025 -0.014608539 -0.01000431 -0.012189073 -0.021632233 -200.44025 0 1609700 -200.44025 -200.44025 -0.012171692 0.00058780085 -0.0013976417 -0.035705237 -200.44025 0 1609800 -200.44025 -200.44025 0.0056779333 0.0096686309 0.010895325 -0.0035301558 -200.44025 0 1609900 -200.44025 -200.44025 0.00082817045 -0.00055291113 -0.00046340108 0.0035008236 -200.44025 0 1609937 -200.44025 -200.44025 0.00046163013 0.002601093 0.0020419791 -0.0032581817 -200.44025 0 Loop time of 9.83847 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 = -200.439361036 -200.4402484 -200.4402484 Force two-norm initial, final = 0.406638 2.0456e-05 Force max component initial, final = 0.3111 1.31987e-05 Final line search alpha, max atom move = 1 1.31987e-05 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0936 | 9.0936 | 9.0936 | 0.0 | 92.43 Neigh | 0.22405 | 0.22405 | 0.22405 | 0.0 | 2.28 Comm | 0.13113 | 0.13113 | 0.13113 | 0.0 | 1.33 Output | 0.00055909 | 0.00055909 | 0.00055909 | 0.0 | 0.01 Modify | 0.0018764 | 0.0018764 | 0.0018764 | 0.0 | 0.02 Other | | 0.3872 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74562 ave 74562 max 74562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74562 Ave neighs/atom = 642.776 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 : 1609937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1609937 -200.403 -200.403 12.409632 -51.665689 19.840796 69.05379 -200.403 0 1610000 -200.40367 -200.40367 1.0448158 2.5810024 -0.98738038 1.5408254 -200.40367 0 1610100 -200.40371 -200.40371 -0.016140427 -0.45849504 0.14143147 0.26864229 -200.40371 0 1610200 -200.40371 -200.40371 -0.047843807 -0.05161784 -0.061584901 -0.030328681 -200.40371 0 1610300 -200.40371 -200.40371 -0.011782926 -0.035626936 0.0059335336 -0.005655377 -200.40371 0 1610400 -200.40371 -200.40371 -0.091596364 -0.067272955 -0.056357449 -0.15115869 -200.40371 0 1610500 -200.40371 -200.40371 0.0072662458 -0.0018138619 -0.0028671075 0.026479707 -200.40371 0 1610600 -200.40371 -200.40371 -0.0039621471 -0.021969663 -0.019804766 0.029887988 -200.40371 0 1610700 -200.40371 -200.40371 0.0012392572 0.00035546056 0.0043858938 -0.0010235827 -200.40371 0 1610800 -200.40371 -200.40371 0.00080965477 0.00064477639 0.0001803329 0.001603855 -200.40371 0 1610900 -200.40371 -200.40371 0.00062564373 0.0002439524 0.00036635412 0.0012666247 -200.40371 0 1611000 -200.40371 -200.40371 -8.6703317e-05 -0.00012206314 -0.00012898973 -9.057081e-06 -200.40371 0 1611043 -200.40371 -200.40371 4.0223878e-05 0.00013407923 -3.096816e-05 1.7560566e-05 -200.40371 0 Loop time of 11.8473 on 1 procs for 1106 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.402997581 -200.403707764 -200.403707764 Force two-norm initial, final = 0.362688 5.76713e-07 Force max component initial, final = 0.279809 5.43504e-07 Final line search alpha, max atom move = 1 5.43504e-07 Iterations, force evaluations = 1106 2212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.866 | 10.866 | 10.866 | 0.0 | 91.72 Neigh | 0.3397 | 0.3397 | 0.3397 | 0.0 | 2.87 Comm | 0.16335 | 0.16335 | 0.16335 | 0.0 | 1.38 Output | 0.00063586 | 0.00063586 | 0.00063586 | 0.0 | 0.01 Modify | 0.0022843 | 0.0022843 | 0.0022843 | 0.0 | 0.02 Other | | 0.4748 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74502 ave 74502 max 74502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74502 Ave neighs/atom = 642.259 Neighbor list builds = 112 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 : 1611043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1611043 -200.37302 -200.37302 10.40997 -42.034159 15.616534 57.647535 -200.37302 0 1611100 -200.37348 -200.37348 -1.2077482 -2.4032789 -4.5382518 3.318286 -200.37348 0 1611200 -200.3735 -200.3735 0.024787905 -1.1067968 0.56585668 0.61530383 -200.3735 0 1611300 -200.37351 -200.37351 -0.0055291887 -0.48186396 0.5520092 -0.086732808 -200.37351 0 1611400 -200.37351 -200.37351 -0.120737 -0.28971812 -0.0011283232 -0.071364542 -200.37351 0 1611500 -200.37351 -200.37351 0.0063887124 0.10451619 -0.22317447 0.13782441 -200.37351 0 1611600 -200.37351 -200.37351 0.024768164 0.094685846 0.033017432 -0.053398785 -200.37351 0 1611700 -200.37351 -200.37351 0.011064235 0.039815676 0.012448102 -0.019071072 -200.37351 0 1611800 -200.37351 -200.37351 0.0004567358 -0.012934611 0.003250304 0.011054514 -200.37351 0 1611900 -200.37351 -200.37351 0.00051954633 0.0011245729 0.0010456294 -0.00061156331 -200.37351 0 1612000 -200.37351 -200.37351 -0.00036909821 -0.00079992651 -0.00092329047 0.00061592235 -200.37351 0 1612100 -200.37351 -200.37351 0.0021637817 -0.00048356424 0.0031069074 0.0038680018 -200.37351 0 1612137 -200.37351 -200.37351 -2.3264004e-05 0.001293035 -0.00096923584 -0.00039359117 -200.37351 0 Loop time of 11.6776 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 = -200.373024382 -200.373509132 -200.373509132 Force two-norm initial, final = 0.299365 7.83129e-06 Force max component initial, final = 0.233616 5.24164e-06 Final line search alpha, max atom move = 1 5.24164e-06 Iterations, force evaluations = 1094 2188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.837 | 10.837 | 10.837 | 0.0 | 92.80 Neigh | 0.25249 | 0.25249 | 0.25249 | 0.0 | 2.16 Comm | 0.20792 | 0.20792 | 0.20792 | 0.0 | 1.78 Output | 0.00064111 | 0.00064111 | 0.00064111 | 0.0 | 0.01 Modify | 0.0022423 | 0.0022423 | 0.0022423 | 0.0 | 0.02 Other | | 0.3777 | | | 3.23 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: 74490 ave 74490 max 74490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74490 Ave neighs/atom = 642.155 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 : 1612137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1612137 -200.35109 -200.35109 7.6829725 -30.388486 11.168338 42.269066 -200.35109 0 1612200 -200.35134 -200.35134 0.56644251 0.57308641 0.61180789 0.51443324 -200.35134 0 1612300 -200.35135 -200.35135 -0.090377873 -0.10420209 -0.18383949 0.016907963 -200.35135 0 1612400 -200.35135 -200.35135 0.15638909 -0.022975582 -0.28934775 0.78149059 -200.35135 0 1612500 -200.35135 -200.35135 -0.01553161 -0.0054620374 -0.014121275 -0.027011517 -200.35135 0 1612600 -200.35135 -200.35135 0.0038752651 -0.02180686 0.023940923 0.0094917325 -200.35135 0 1612700 -200.35135 -200.35135 -0.00013347304 -0.00015032606 -0.00077569377 0.00052560072 -200.35135 0 1612800 -200.35135 -200.35135 -7.3325482e-05 0.00014443265 -0.00030642429 -5.7984815e-05 -200.35135 0 1612824 -200.35135 -200.35135 -3.0486021e-05 2.1430686e-05 -7.7954284e-05 -3.4934467e-05 -200.35135 0 Loop time of 7.26653 on 1 procs for 687 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.351086536 -200.351347478 -200.351347478 Force two-norm initial, final = 0.218305 3.94807e-07 Force max component initial, final = 0.171312 3.15941e-07 Final line search alpha, max atom move = 1 3.15941e-07 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7337 | 6.7337 | 6.7337 | 0.0 | 92.67 Neigh | 0.098842 | 0.098842 | 0.098842 | 0.0 | 1.36 Comm | 0.10552 | 0.10552 | 0.10552 | 0.0 | 1.45 Output | 0.000422 | 0.000422 | 0.000422 | 0.0 | 0.01 Modify | 0.0014141 | 0.0014141 | 0.0014141 | 0.0 | 0.02 Other | | 0.3266 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9374 ave 9374 max 9374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74530 ave 74530 max 74530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74530 Ave neighs/atom = 642.5 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 : 1612824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1612824 -200.33825 -200.33825 4.2114469 -17.995038 6.3058091 24.32357 -200.33825 0 1612900 -200.33834 -200.33834 0.017009803 -0.545482 0.17951156 0.41699984 -200.33834 0 1613000 -200.33834 -200.33834 0.50558494 0.025886013 0.7681315 0.72273732 -200.33834 0 1613100 -200.33834 -200.33834 -0.013700857 -0.31426975 0.15381252 0.11935467 -200.33834 0 1613200 -200.33835 -200.33835 0.0024684283 -0.23717667 0.01757671 0.22700525 -200.33835 0 1613300 -200.33835 -200.33835 -0.019037263 -0.024975676 -0.041325342 0.0091892305 -200.33835 0 1613400 -200.33835 -200.33835 0.010072369 -0.022912878 -0.028250428 0.081380413 -200.33835 0 1613500 -200.33835 -200.33835 0.00026362324 0.00023777042 -0.00047815872 0.001031258 -200.33835 0 1613516 -200.33835 -200.33835 1.1517172e-05 0.00020592204 2.1811856e-05 -0.00019318238 -200.33835 0 Loop time of 7.25228 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 = -200.338254223 -200.338345311 -200.338345311 Force two-norm initial, final = 0.126793 1.91821e-06 Force max component initial, final = 0.0985885 8.34752e-07 Final line search alpha, max atom move = 1 8.34752e-07 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8059 | 6.8059 | 6.8059 | 0.0 | 93.85 Neigh | 0.067415 | 0.067415 | 0.067415 | 0.0 | 0.93 Comm | 0.099347 | 0.099347 | 0.099347 | 0.0 | 1.37 Output | 0.00044203 | 0.00044203 | 0.00044203 | 0.0 | 0.01 Modify | 0.0014191 | 0.0014191 | 0.0014191 | 0.0 | 0.02 Other | | 0.2777 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9374 ave 9374 max 9374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74566 ave 74566 max 74566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74566 Ave neighs/atom = 642.81 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 : 1613516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1613516 -200.33512 -200.33512 0.94997346 -4.6278115 1.4483895 6.0293424 -200.33512 0 1613600 -200.33513 -200.33513 -0.044399636 -0.35415033 0.057417885 0.16353353 -200.33513 0 1613700 -200.33513 -200.33513 0.15959235 0.076995097 0.070121953 0.33165999 -200.33513 0 1613800 -200.33513 -200.33513 0.20161933 0.15738674 0.15048709 0.29698417 -200.33513 0 1613900 -200.33513 -200.33513 -0.006479973 -0.0043506221 -0.010804661 -0.0042846359 -200.33513 0 1614000 -200.33513 -200.33513 -0.0024882968 -6.6060763e-05 0.0055183112 -0.012917141 -200.33513 0 1614100 -200.33513 -200.33513 -0.0010023742 -4.8375016e-05 -0.0029434894 -1.5258033e-05 -200.33513 0 1614200 -200.33513 -200.33513 8.0880316e-05 6.110515e-05 7.6326652e-05 0.00010520915 -200.33513 0 1614227 -200.33513 -200.33513 2.9639689e-08 4.682964e-06 8.9206902e-07 -5.486114e-06 -200.33513 0 Loop time of 7.45559 on 1 procs for 711 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.335120736 -200.335130027 -200.335130027 Force two-norm initial, final = 0.0319876 8.51509e-08 Force max component initial, final = 0.0244393 2.22371e-08 Final line search alpha, max atom move = 0.5 1.11185e-08 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0454 | 7.0454 | 7.0454 | 0.0 | 94.50 Neigh | 0.027948 | 0.027948 | 0.027948 | 0.0 | 0.37 Comm | 0.12473 | 0.12473 | 0.12473 | 0.0 | 1.67 Output | 0.0004251 | 0.0004251 | 0.0004251 | 0.0 | 0.01 Modify | 0.0014987 | 0.0014987 | 0.0014987 | 0.0 | 0.02 Other | | 0.2555 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74570 ave 74570 max 74570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74570 Ave neighs/atom = 642.845 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 : 1614227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1614227 -200.34181 -200.34181 -2.3469668 9.0579496 -3.2900149 -12.808835 -200.34181 0 1614300 -200.34183 -200.34183 0.33824471 -1.0545202 1.3820874 0.68716697 -200.34183 0 1614400 -200.34183 -200.34183 0.073048866 0.16790002 0.075667445 -0.024420863 -200.34183 0 1614500 -200.34183 -200.34183 -0.0048189634 0.0023996656 -0.049391496 0.03253494 -200.34183 0 1614600 -200.34183 -200.34183 0.023974365 0.049806427 0.025397688 -0.003281019 -200.34183 0 1614617 -200.34183 -200.34183 -0.0075408414 -0.0006563742 -0.014648446 -0.0073177034 -200.34183 0 Loop time of 4.10926 on 1 procs for 390 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.341805035 -200.34183204 -200.34183204 Force two-norm initial, final = 0.0658279 7.01759e-05 Force max component initial, final = 0.0519197 5.93763e-05 Final line search alpha, max atom move = 1 5.93763e-05 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8444 | 3.8444 | 3.8444 | 0.0 | 93.55 Neigh | 0.030896 | 0.030896 | 0.030896 | 0.0 | 0.75 Comm | 0.042901 | 0.042901 | 0.042901 | 0.0 | 1.04 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.01 Modify | 0.0008049 | 0.0008049 | 0.0008049 | 0.0 | 0.02 Other | | 0.19 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74554 ave 74554 max 74554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74554 Ave neighs/atom = 642.707 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 : 1614617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1614617 -200.35801 -200.35801 -5.6414054 21.790327 -8.0786878 -30.635855 -200.35801 0 1614700 -200.35815 -200.35815 0.029448944 2.5709799 -2.0298524 -0.4527806 -200.35815 0 1614800 -200.35815 -200.35815 -0.027827771 -0.11787037 0.0035050886 0.03088197 -200.35815 0 1614900 -200.35815 -200.35815 -0.080950949 -0.14217843 -0.11349371 0.012819291 -200.35815 0 1615000 -200.35815 -200.35815 0.014636756 0.028239566 -0.0048629337 0.020533638 -200.35815 0 1615100 -200.35815 -200.35815 0.006512017 0.0033675582 0.014358713 0.0018097793 -200.35815 0 1615176 -200.35815 -200.35815 -0.00086443382 -0.0077380005 0.0038196222 0.0013250769 -200.35815 0 Loop time of 5.93597 on 1 procs for 559 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 = -200.358010856 -200.358150879 -200.358150879 Force two-norm initial, final = 0.157697 3.58367e-05 Force max component initial, final = 0.124177 3.13596e-05 Final line search alpha, max atom move = 1 3.13596e-05 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5072 | 5.5072 | 5.5072 | 0.0 | 92.78 Neigh | 0.094061 | 0.094061 | 0.094061 | 0.0 | 1.58 Comm | 0.063278 | 0.063278 | 0.063278 | 0.0 | 1.07 Output | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 0.00 Modify | 0.0011778 | 0.0011778 | 0.0011778 | 0.0 | 0.02 Other | | 0.27 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74654 ave 74654 max 74654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74654 Ave neighs/atom = 643.569 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1615176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1615176 -200.38296 -200.38296 -8.3363879 33.912733 -12.289484 -46.632413 -200.38296 0 1615200 -200.38325 -200.38325 0.4059419 -0.033331978 0.69765579 0.55350189 -200.38325 0 1615300 -200.38328 -200.38328 0.60202133 0.31808084 0.56164612 0.92633704 -200.38328 0 1615400 -200.38328 -200.38328 -0.060350674 -0.098030715 0.16184052 -0.24486182 -200.38328 0 1615500 -200.38328 -200.38328 -0.011110774 -0.024632958 0.026250704 -0.034950067 -200.38328 0 1615600 -200.38328 -200.38328 0.0026575197 -0.0090107792 0.010561206 0.0064221324 -200.38328 0 1615700 -200.38328 -200.38328 0.00036633717 -0.0016102288 0.00091919697 0.0017900433 -200.38328 0 1615800 -200.38328 -200.38328 0.00071241732 -0.00056554697 0.00033291346 0.0023698855 -200.38328 0 1615900 -200.38328 -200.38328 -8.3106543e-08 4.7520449e-06 4.3488231e-06 -9.3501877e-06 -200.38328 0 1615922 -200.38328 -200.38328 1.142469e-07 5.2467086e-08 -1.9598971e-07 4.8626332e-07 -200.38328 0 Loop time of 7.88505 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 = linesearch alpha is zero Energy initial, next-to-last, final = -200.382958246 -200.383284704 -200.383284704 Force two-norm initial, final = 0.241713 1.38372e-07 Force max component initial, final = 0.189006 3.39443e-08 Final line search alpha, max atom move = 0.5 1.69722e-08 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.32 | 7.32 | 7.32 | 0.0 | 92.83 Neigh | 0.10047 | 0.10047 | 0.10047 | 0.0 | 1.27 Comm | 0.11521 | 0.11521 | 0.11521 | 0.0 | 1.46 Output | 0.00047207 | 0.00047207 | 0.00047207 | 0.0 | 0.01 Modify | 0.0097964 | 0.0097964 | 0.0097964 | 0.0 | 0.12 Other | | 0.3391 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74502 ave 74502 max 74502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74502 Ave neighs/atom = 642.259 Neighbor list builds = 31 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1615922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1615922 -200.41538 -200.41538 -10.842955 44.354366 -16.469138 -60.414093 -200.41538 0 1616000 -200.41592 -200.41592 -2.5205125 -1.4980244 -3.258262 -2.8052511 -200.41592 0 1616100 -200.41593 -200.41593 0.98751109 0.82869574 1.2202745 0.91356306 -200.41593 0 1616200 -200.41594 -200.41594 -0.0025066133 -0.12191624 0.020810068 0.093586336 -200.41594 0 1616300 -200.41594 -200.41594 0.070674337 0.072873787 0.11890795 0.02024128 -200.41594 0 1616400 -200.41594 -200.41594 -0.093437907 -0.083688408 -0.11028261 -0.086342701 -200.41594 0 1616500 -200.41594 -200.41594 0.04099684 0.040470462 0.04074516 0.041774898 -200.41594 0 1616600 -200.41594 -200.41594 0.015949551 0.024061224 0.024160515 -0.00037308412 -200.41594 0 1616700 -200.41594 -200.41594 -0.0022270483 -0.0040268034 -0.0025462049 -0.0001081365 -200.41594 0 1616800 -200.41594 -200.41594 -4.3839745e-05 -6.4673208e-05 -0.00011723822 5.0392193e-05 -200.41594 0 1616835 -200.41594 -200.41594 0.00055469627 0.00037261417 0.00085795649 0.00043351815 -200.41594 0 Loop time of 9.81368 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 = -200.415384664 -200.415936398 -200.415936398 Force two-norm initial, final = 0.314518 4.21197e-06 Force max component initial, final = 0.244844 3.47717e-06 Final line search alpha, max atom move = 1 3.47717e-06 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8908 | 8.8908 | 8.8908 | 0.0 | 90.60 Neigh | 0.30324 | 0.30324 | 0.30324 | 0.0 | 3.09 Comm | 0.21519 | 0.21519 | 0.21519 | 0.0 | 2.19 Output | 0.00052452 | 0.00052452 | 0.00052452 | 0.0 | 0.01 Modify | 0.0019712 | 0.0019712 | 0.0019712 | 0.0 | 0.02 Other | | 0.402 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74554 ave 74554 max 74554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74554 Ave neighs/atom = 642.707 Neighbor list builds = 98 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1616835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1616835 -200.45344 -200.45344 -12.533579 52.272562 -20.229681 -69.643619 -200.45344 0 1616900 -200.45418 -200.45418 1.2614529 -1.1735677 0.81376499 4.1441615 -200.45418 0 1617000 -200.4542 -200.4542 0.095662176 0.15005813 0.17455921 -0.037630815 -200.4542 0 1617100 -200.4542 -200.4542 0.010864939 -0.016827912 -0.0084404661 0.057863196 -200.4542 0 1617200 -200.4542 -200.4542 -0.002873229 -0.012275551 -0.005785383 0.0094412468 -200.4542 0 1617300 -200.4542 -200.4542 0.0054121696 0.0052792911 0.010788602 0.00016861598 -200.4542 0 1617400 -200.4542 -200.4542 0.025971051 0.019056494 0.028426175 0.030430483 -200.4542 0 1617500 -200.4542 -200.4542 0.005460761 0.0047580734 0.0070810969 0.0045431126 -200.4542 0 1617562 -200.4542 -200.4542 2.0868177e-06 -8.7007637e-06 6.0597741e-06 8.9014429e-06 -200.4542 0 Loop time of 7.72715 on 1 procs for 727 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.453444782 -200.454201186 -200.454201186 Force two-norm initial, final = 0.366382 9.46054e-07 Force max component initial, final = 0.282221 2.19994e-07 Final line search alpha, max atom move = 0.5 1.09997e-07 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1401 | 7.1401 | 7.1401 | 0.0 | 92.40 Neigh | 0.16059 | 0.16059 | 0.16059 | 0.0 | 2.08 Comm | 0.1001 | 0.1001 | 0.1001 | 0.0 | 1.30 Output | 0.00043559 | 0.00043559 | 0.00043559 | 0.0 | 0.01 Modify | 0.0015318 | 0.0015318 | 0.0015318 | 0.0 | 0.02 Other | | 0.3244 | | | 4.20 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: 74690 ave 74690 max 74690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74690 Ave neighs/atom = 643.879 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 : 1617562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1617562 -200.49466 -200.49466 -13.52331 57.695775 -23.312091 -74.953613 -200.49466 0 1617600 -200.49549 -200.49549 -1.8446576 -1.6095276 -1.3845575 -2.5398877 -200.49549 0 1617700 -200.49555 -200.49555 1.0264784 0.96329922 -0.64144369 2.7575795 -200.49555 0 1617800 -200.49555 -200.49555 -0.07082839 -0.43323661 -0.044440066 0.26519151 -200.49555 0 1617900 -200.49555 -200.49555 -0.098996209 -0.21720244 -0.12634978 0.046563595 -200.49555 0 1618000 -200.49555 -200.49555 0.035907193 0.0021462963 0.030871819 0.074703465 -200.49555 0 1618100 -200.49555 -200.49555 -0.033506045 -0.054534536 -0.041628318 -0.0043552816 -200.49555 0 1618200 -200.49555 -200.49555 0.0051621748 0.0053872891 0.0044736501 0.0056255853 -200.49555 0 1618300 -200.49555 -200.49555 -0.027333958 -0.028680147 -0.041837868 -0.011483858 -200.49555 0 1618400 -200.49555 -200.49555 0.00017149796 0.00021000618 0.00020630742 9.8180269e-05 -200.49555 0 1618473 -200.49555 -200.49555 4.6924372e-05 0.00019698009 0.00016118805 -0.00021739503 -200.49555 0 Loop time of 9.90556 on 1 procs for 911 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.494662265 -200.495553728 -200.495553728 Force two-norm initial, final = 0.399101 2.79056e-06 Force max component initial, final = 0.303703 8.80993e-07 Final line search alpha, max atom move = 1 8.80993e-07 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9832 | 8.9832 | 8.9832 | 0.0 | 90.69 Neigh | 0.38704 | 0.38704 | 0.38704 | 0.0 | 3.91 Comm | 0.1634 | 0.1634 | 0.1634 | 0.0 | 1.65 Output | 0.00052571 | 0.00052571 | 0.00052571 | 0.0 | 0.01 Modify | 0.0019288 | 0.0019288 | 0.0019288 | 0.0 | 0.02 Other | | 0.3695 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74726 ave 74726 max 74726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74726 Ave neighs/atom = 644.19 Neighbor list builds = 140 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 : 1618473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1618473 -200.53593 -200.53593 -13.353637 59.4712 -25.435335 -74.096777 -200.53593 0 1618500 -200.53673 -200.53673 -3.8529104 0.020514057 -6.5436361 -5.0356092 -200.53673 0 1618600 -200.53683 -200.53683 -0.36683047 0.097308899 -0.79082458 -0.40697575 -200.53683 0 1618700 -200.53683 -200.53683 -0.16294516 -0.65539063 -0.1977019 0.36425707 -200.53683 0 1618800 -200.53683 -200.53683 -0.06359118 -0.072049273 -0.057727279 -0.060996987 -200.53683 0 1618900 -200.53683 -200.53683 0.0019173139 -0.0071368643 0.0055089799 0.007379826 -200.53683 0 1619000 -200.53683 -200.53683 0.00068135634 0.017088701 -0.0065914487 -0.0084531829 -200.53683 0 1619100 -200.53683 -200.53683 0.011248192 -0.014183827 0.0052746055 0.042653798 -200.53683 0 1619200 -200.53683 -200.53683 -0.024077767 -0.024299692 0.018532007 -0.066465614 -200.53683 0 1619300 -200.53683 -200.53683 0.00081577693 -0.004348484 -0.0020126032 0.008808418 -200.53683 0 1619400 -200.53683 -200.53683 0.0004426759 0.00023411161 0.0010286639 6.525219e-05 -200.53683 0 1619463 -200.53683 -200.53683 -0.0044716734 -0.0048902399 -0.0049288887 -0.0035958915 -200.53683 0 Loop time of 10.5457 on 1 procs for 990 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.535930438 -200.536829867 -200.536829867 Force two-norm initial, final = 0.402784 3.17025e-05 Force max component initial, final = 0.300192 1.99699e-05 Final line search alpha, max atom move = 1 1.99699e-05 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7331 | 9.7331 | 9.7331 | 0.0 | 92.29 Neigh | 0.23741 | 0.23741 | 0.23741 | 0.0 | 2.25 Comm | 0.16516 | 0.16516 | 0.16516 | 0.0 | 1.57 Output | 0.0005722 | 0.0005722 | 0.0005722 | 0.0 | 0.01 Modify | 0.0021009 | 0.0021009 | 0.0021009 | 0.0 | 0.02 Other | | 0.4074 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74710 ave 74710 max 74710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74710 Ave neighs/atom = 644.052 Neighbor list builds = 90 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1619463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1619463 -200.5736 -200.5736 -12.110011 57.329205 -26.480209 -67.179028 -200.5736 0 1619500 -200.57427 -200.57427 -5.6919301 -8.017691 -1.9585911 -7.099508 -200.57427 0 1619600 -200.57435 -200.57435 1.871303 2.3447318 2.4635877 0.80558943 -200.57435 0 1619700 -200.57436 -200.57436 -0.46901667 -0.81002632 -0.67024079 0.073217107 -200.57436 0 1619800 -200.57436 -200.57436 -0.5777131 -0.41771593 -0.79885657 -0.51656681 -200.57436 0 1619900 -200.57436 -200.57436 -0.063317303 0.15949925 -0.11212881 -0.23732235 -200.57436 0 1620000 -200.57436 -200.57436 -0.00076966032 0.0038320194 0.0027923624 -0.0089333628 -200.57436 0 1620100 -200.57436 -200.57436 -0.0012905386 -0.00049728273 -0.00088852231 -0.0024858108 -200.57436 0 1620200 -200.57436 -200.57436 -1.7628544e-05 -9.5464229e-06 -1.0493154e-05 -3.2846056e-05 -200.57436 0 1620230 -200.57436 -200.57436 -3.5840022e-05 -1.6497887e-05 -4.1052679e-05 -4.9969499e-05 -200.57436 0 Loop time of 8.43121 on 1 procs for 767 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.573602068 -200.574363841 -200.574363841 Force two-norm initial, final = 0.377298 2.84412e-07 Force max component initial, final = 0.272131 2.02449e-07 Final line search alpha, max atom move = 1 2.02449e-07 Iterations, force evaluations = 767 1533 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5436 | 7.5436 | 7.5436 | 0.0 | 89.47 Neigh | 0.45504 | 0.45504 | 0.45504 | 0.0 | 5.40 Comm | 0.13339 | 0.13339 | 0.13339 | 0.0 | 1.58 Output | 0.00047112 | 0.00047112 | 0.00047112 | 0.0 | 0.01 Modify | 0.0016615 | 0.0016615 | 0.0016615 | 0.0 | 0.02 Other | | 0.297 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74786 ave 74786 max 74786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74786 Ave neighs/atom = 644.707 Neighbor list builds = 152 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 : 1620230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1620230 -200.60372 -200.60372 -9.6431148 50.908187 -26.377474 -53.460057 -200.60372 0 1620300 -200.60421 -200.60421 0.013344783 -0.32057055 -0.24336423 0.60396913 -200.60421 0 1620400 -200.60422 -200.60422 -1.593933 -2.2333241 -0.80390246 -1.7445725 -200.60422 0 1620500 -200.60422 -200.60422 -0.003320604 0.096366192 -0.14292189 0.036593887 -200.60422 0 1620600 -200.60422 -200.60422 -0.1334339 -0.057441543 -0.20417411 -0.13868604 -200.60422 0 1620700 -200.60422 -200.60422 -0.0089729203 -0.0097808189 -0.010656081 -0.006481861 -200.60422 0 1620800 -200.60422 -200.60422 0.00010510826 -7.0626692e-05 0.00025150901 0.00013444246 -200.60422 0 1620900 -200.60422 -200.60422 2.9160358e-05 -9.4889085e-05 0.00017585101 6.5191517e-06 -200.60422 0 1620973 -200.60422 -200.60422 5.3400516e-07 5.2485624e-07 5.6636043e-07 5.1079881e-07 -200.60422 0 Loop time of 7.94688 on 1 procs for 743 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.603721241 -200.604224002 -200.604224002 Force two-norm initial, final = 0.320398 1.93312e-08 Force max component initial, final = 0.216534 4.11226e-09 Final line search alpha, max atom move = 1 4.11226e-09 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2194 | 7.2194 | 7.2194 | 0.0 | 90.85 Neigh | 0.2336 | 0.2336 | 0.2336 | 0.0 | 2.94 Comm | 0.13691 | 0.13691 | 0.13691 | 0.0 | 1.72 Output | 0.00041294 | 0.00041294 | 0.00041294 | 0.0 | 0.01 Modify | 0.001586 | 0.001586 | 0.001586 | 0.0 | 0.02 Other | | 0.3549 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74838 ave 74838 max 74838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74838 Ave neighs/atom = 645.155 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 : 1620973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1620973 -200.62247 -200.62247 -6.0330469 40.238313 -25.020401 -33.317052 -200.62247 0 1621000 -200.62266 -200.62266 -2.6421572 -1.0581058 -3.5767746 -3.2915912 -200.62266 0 1621100 -200.62267 -200.62267 -0.88676588 -1.2808261 -0.37038923 -1.0090823 -200.62267 0 1621200 -200.62268 -200.62268 -0.42021787 -0.25843964 -0.087938123 -0.91427583 -200.62268 0 1621300 -200.62268 -200.62268 -0.17649051 -0.27229354 0.24601419 -0.50319217 -200.62268 0 1621400 -200.62269 -200.62269 -0.0018735208 -0.02516469 0.078155597 -0.05861147 -200.62269 0 1621500 -200.62269 -200.62269 -0.032811621 -0.054445914 -0.10740308 0.063414127 -200.62269 0 1621600 -200.62269 -200.62269 -0.11691371 -0.17221836 -0.13093152 -0.047591264 -200.62269 0 1621700 -200.62269 -200.62269 -0.0010213908 0.012882807 -0.0095825514 -0.0063644282 -200.62269 0 1621800 -200.62269 -200.62269 3.9126309e-05 1.8020987e-05 -0.00027500533 0.00037436327 -200.62269 0 1621900 -200.62269 -200.62269 -0.00013519294 -0.00055092054 0.00055484494 -0.00040950321 -200.62269 0 1622000 -200.62269 -200.62269 0.00014539081 0.00014017726 3.5824234e-05 0.00026017095 -200.62269 0 1622030 -200.62269 -200.62269 -1.2484132e-08 -4.5726135e-08 1.4606107e-07 -1.3778733e-07 -200.62269 0 Loop time of 11.1548 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.622472021 -200.622687392 -200.622687392 Force two-norm initial, final = 0.236156 3.49876e-08 Force max component initial, final = 0.162966 7.71613e-09 Final line search alpha, max atom move = 0.5 3.85807e-09 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.366 | 10.366 | 10.366 | 0.0 | 92.93 Neigh | 0.16913 | 0.16913 | 0.16913 | 0.0 | 1.52 Comm | 0.18345 | 0.18345 | 0.18345 | 0.0 | 1.64 Output | 0.00065184 | 0.00065184 | 0.00065184 | 0.0 | 0.01 Modify | 0.0022793 | 0.0022793 | 0.0022793 | 0.0 | 0.02 Other | | 0.4332 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74874 ave 74874 max 74874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74874 Ave neighs/atom = 645.466 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1622030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1622030 -200.6268 -200.6268 -1.3571664 26.139259 -22.239211 -7.971547 -200.6268 0 1622100 -200.62683 -200.62683 0.57311735 0.56830259 0.6803124 0.47073705 -200.62683 0 1622200 -200.62683 -200.62683 0.073049366 0.21195408 0.27735048 -0.27015646 -200.62683 0 1622300 -200.62683 -200.62683 -0.068351713 0.0093931667 -0.30577543 0.091327123 -200.62683 0 1622400 -200.62683 -200.62683 0.21727406 0.00037321064 0.33646512 0.31498385 -200.62683 0 1622500 -200.62683 -200.62683 0.056176596 -0.11878997 0.16603645 0.12128331 -200.62683 0 1622600 -200.62683 -200.62683 0.020492031 0.028910356 0.0117574 0.020808338 -200.62683 0 1622700 -200.62683 -200.62683 0.0022049084 0.0019289576 0.0030829414 0.0016028263 -200.62683 0 1622800 -200.62683 -200.62683 0.0027713985 0.0072048244 -0.0010350553 0.0021444264 -200.62683 0 1622900 -200.62683 -200.62683 -1.2089617e-06 2.5719865e-07 -9.0376041e-08 -3.7937078e-06 -200.62683 0 1622995 -200.62683 -200.62683 -2.2839305e-08 -5.2102642e-07 1.1754426e-07 3.3496425e-07 -200.62683 0 Loop time of 9.9831 on 1 procs for 965 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.626799076 -200.626834024 -200.626834024 Force two-norm initial, final = 0.142959 3.72419e-09 Force max component initial, final = 0.105859 2.10968e-09 Final line search alpha, max atom move = 0.5 1.05484e-09 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4293 | 9.4293 | 9.4293 | 0.0 | 94.45 Neigh | 0.007678 | 0.007678 | 0.007678 | 0.0 | 0.08 Comm | 0.15001 | 0.15001 | 0.15001 | 0.0 | 1.50 Output | 0.0005424 | 0.0005424 | 0.0005424 | 0.0 | 0.01 Modify | 0.0019994 | 0.0019994 | 0.0019994 | 0.0 | 0.02 Other | | 0.3936 | | | 3.94 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: 74894 ave 74894 max 74894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74894 Ave neighs/atom = 645.638 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 : 1622995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1622995 -200.61505 -200.61505 3.8558651 9.6458985 -18.753495 20.675192 -200.61505 0 1623000 -200.61511 -200.61511 -6.7057515 -10.184341 -1.3489028 -8.5840112 -200.61511 0 1623100 -200.61514 -200.61514 -0.010900112 0.027404438 -0.04460074 -0.015504036 -200.61514 0 1623200 -200.61514 -200.61514 -0.010989221 0.01192839 -0.12834024 0.08344419 -200.61514 0 1623300 -200.61514 -200.61514 0.029101549 -0.084922808 0.012882037 0.15934542 -200.61514 0 1623400 -200.61514 -200.61514 0.00049421039 0.0017374076 -0.0010380347 0.00078325828 -200.61514 0 1623500 -200.61514 -200.61514 -6.2111165e-05 -4.0674679e-05 -3.6335804e-05 -0.00010932301 -200.61514 0 1623572 -200.61514 -200.61514 -3.5146125e-06 -3.2241506e-06 -3.2232467e-06 -4.0964403e-06 -200.61514 0 Loop time of 6.05601 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 = -200.61505487 -200.615138546 -200.615138546 Force two-norm initial, final = 0.120957 2.78849e-08 Force max component initial, final = 0.0837295 1.65888e-08 Final line search alpha, max atom move = 1 1.65888e-08 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.637 | 5.637 | 5.637 | 0.0 | 93.08 Neigh | 0.081982 | 0.081982 | 0.081982 | 0.0 | 1.35 Comm | 0.13094 | 0.13094 | 0.13094 | 0.0 | 2.16 Output | 0.00034976 | 0.00034976 | 0.00034976 | 0.0 | 0.01 Modify | 0.0012145 | 0.0012145 | 0.0012145 | 0.0 | 0.02 Other | | 0.2045 | | | 3.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74886 ave 74886 max 74886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74886 Ave neighs/atom = 645.569 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 : 1623572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1623572 -200.5874 -200.5874 8.9266138 -7.9430648 -14.522578 49.245485 -200.5874 0 1623600 -200.58775 -200.58775 1.4809414 2.1611554 -0.94692708 3.2285957 -200.58775 0 1623700 -200.58777 -200.58777 -0.74839529 0.38311101 -2.8945198 0.2662229 -200.58777 0 1623800 -200.58778 -200.58778 0.0080609969 -0.74880833 -0.84758362 1.6205749 -200.58778 0 1623900 -200.58779 -200.58779 0.38996795 0.84803746 -0.033620509 0.35548691 -200.58779 0 1624000 -200.58779 -200.58779 0.14918782 0.21574346 -0.070701917 0.30252193 -200.58779 0 1624100 -200.58779 -200.58779 -0.064888987 -0.055488872 -0.027289351 -0.11188874 -200.58779 0 1624200 -200.58779 -200.58779 -0.079660627 -0.039318018 -0.11853246 -0.081131405 -200.58779 0 1624300 -200.58779 -200.58779 0.0019765657 0.0037168154 -0.0010960028 0.0033088843 -200.58779 0 1624400 -200.58779 -200.58779 0.00015826424 -0.00016272189 -0.0010684887 0.0017060033 -200.58779 0 1624500 -200.58779 -200.58779 5.1366866e-06 4.3379985e-06 4.1564591e-06 6.9156022e-06 -200.58779 0 1624600 -200.58779 -200.58779 1.2249474e-07 6.4765293e-07 3.2466837e-07 -6.0483709e-07 -200.58779 0 1624658 -200.58779 -200.58779 -1.0586601e-09 -3.4185037e-10 9.3519527e-10 -3.7693251e-09 -200.58779 0 Loop time of 11.5576 on 1 procs for 1086 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.587395057 -200.587789399 -200.587789399 Force two-norm initial, final = 0.214252 2.63771e-11 Force max component initial, final = 0.199439 1.52636e-11 Final line search alpha, max atom move = 1 1.52636e-11 Iterations, force evaluations = 1086 2172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.67 | 10.67 | 10.67 | 0.0 | 92.32 Neigh | 0.23432 | 0.23432 | 0.23432 | 0.0 | 2.03 Comm | 0.19388 | 0.19388 | 0.19388 | 0.0 | 1.68 Output | 0.00066519 | 0.00066519 | 0.00066519 | 0.0 | 0.01 Modify | 0.0023391 | 0.0023391 | 0.0023391 | 0.0 | 0.02 Other | | 0.4569 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74878 ave 74878 max 74878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74878 Ave neighs/atom = 645.5 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 : 1624658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1624658 -200.54581 -200.54581 13.640911 -24.739572 -10.010159 75.672464 -200.54581 0 1624700 -200.54666 -200.54666 -0.23382774 -1.6548206 -2.6988529 3.6521903 -200.54666 0 1624800 -200.54669 -200.54669 -0.89657383 -0.90099042 0.15788961 -1.9466207 -200.54669 0 1624900 -200.5467 -200.5467 0.12967866 0.46671916 -0.30590944 0.22822625 -200.5467 0 1625000 -200.5467 -200.5467 -0.63416223 -0.94882327 -0.41413321 -0.53953022 -200.5467 0 1625100 -200.5467 -200.5467 -0.043603926 -0.17596226 0.0077622784 0.037388205 -200.5467 0 1625200 -200.5467 -200.5467 -0.0015126426 -0.005398718 0.005365488 -0.0045046978 -200.5467 0 1625300 -200.5467 -200.5467 -0.0041031469 -0.0025668171 -0.0057733442 -0.0039692796 -200.5467 0 1625400 -200.5467 -200.5467 -6.7303878e-05 -0.00035675742 0.00027527252 -0.00012042674 -200.5467 0 1625470 -200.5467 -200.5467 2.3569474e-10 6.2644129e-08 -5.1076103e-08 -1.0860942e-08 -200.5467 0 Loop time of 8.67305 on 1 procs for 812 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.545811732 -200.546699553 -200.546699553 Force two-norm initial, final = 0.330658 9.79616e-10 Force max component initial, final = 0.30649 2.53797e-10 Final line search alpha, max atom move = 0.5 1.26898e-10 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.029 | 8.029 | 8.029 | 0.0 | 92.57 Neigh | 0.19141 | 0.19141 | 0.19141 | 0.0 | 2.21 Comm | 0.12151 | 0.12151 | 0.12151 | 0.0 | 1.40 Output | 0.00048685 | 0.00048685 | 0.00048685 | 0.0 | 0.01 Modify | 0.0017447 | 0.0017447 | 0.0017447 | 0.0 | 0.02 Other | | 0.3289 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74910 ave 74910 max 74910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74910 Ave neighs/atom = 645.776 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 : 1625470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1625470 -200.49364 -200.49364 17.329977 -38.743151 -5.8238608 96.556944 -200.49364 0 1625500 -200.49493 -200.49493 2.8622408 2.8898024 1.6321302 4.0647897 -200.49493 0 1625600 -200.49504 -200.49504 -0.063304704 0.32761357 -0.080354045 -0.43717364 -200.49504 0 1625700 -200.49504 -200.49504 -0.22691166 -0.31339273 -0.41432214 0.046979894 -200.49504 0 1625800 -200.49504 -200.49504 0.15039284 0.215604 0.21293767 0.022636863 -200.49504 0 1625900 -200.49504 -200.49504 0.022100606 0.042822304 0.011598905 0.011880609 -200.49504 0 1626000 -200.49504 -200.49504 0.032053761 0.079452896 0.0215936 -0.0048852126 -200.49504 0 1626100 -200.49504 -200.49504 0.00039993657 0.00079640993 0.0011023276 -0.00069892778 -200.49504 0 1626200 -200.49504 -200.49504 0.00015282929 0.00015820572 0.00015188691 0.00014839524 -200.49504 0 1626246 -200.49504 -200.49504 3.5900104e-05 5.23364e-05 1.7358108e-05 3.8005804e-05 -200.49504 0 Loop time of 8.32884 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 = -200.493637873 -200.495043461 -200.495043461 Force two-norm initial, final = 0.429088 2.98473e-07 Force max component initial, final = 0.391125 2.12086e-07 Final line search alpha, max atom move = 1 2.12086e-07 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6504 | 7.6504 | 7.6504 | 0.0 | 91.85 Neigh | 0.21383 | 0.21383 | 0.21383 | 0.0 | 2.57 Comm | 0.1105 | 0.1105 | 0.1105 | 0.0 | 1.33 Output | 0.00048518 | 0.00048518 | 0.00048518 | 0.0 | 0.01 Modify | 0.0016215 | 0.0016215 | 0.0016215 | 0.0 | 0.02 Other | | 0.352 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74874 ave 74874 max 74874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74874 Ave neighs/atom = 645.466 Neighbor list builds = 82 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 : 1626246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1626246 -200.43491 -200.43491 20.195535 -48.294923 -2.2806313 111.16216 -200.43491 0 1626300 -200.43664 -200.43664 0.14325982 7.7214947 0.20957966 -7.501295 -200.43664 0 1626400 -200.4367 -200.4367 -0.089636511 -0.18247954 0.042964004 -0.129394 -200.4367 0 1626500 -200.4367 -200.4367 -0.24792019 -0.46063227 -0.16987963 -0.11324867 -200.4367 0 1626600 -200.4367 -200.4367 0.37298314 0.28201178 0.63086422 0.20607342 -200.4367 0 1626700 -200.4367 -200.4367 -0.042717757 -0.14590999 -0.066703998 0.084460721 -200.4367 0 1626800 -200.4367 -200.4367 -0.00055304422 -0.0014269333 -0.0096587034 0.0094265041 -200.4367 0 1626880 -200.4367 -200.4367 -0.0013819169 -7.3325137e-05 -0.0022646443 -0.0018077812 -200.4367 0 Loop time of 6.82926 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 = -200.434906216 -200.436702046 -200.436702046 Force two-norm initial, final = 0.49889 1.2555e-05 Force max component initial, final = 0.45036 9.176e-06 Final line search alpha, max atom move = 1 9.176e-06 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2404 | 6.2404 | 6.2404 | 0.0 | 91.38 Neigh | 0.27489 | 0.27489 | 0.27489 | 0.0 | 4.03 Comm | 0.094113 | 0.094113 | 0.094113 | 0.0 | 1.38 Output | 0.00038791 | 0.00038791 | 0.00038791 | 0.0 | 0.01 Modify | 0.0013351 | 0.0013351 | 0.0013351 | 0.0 | 0.02 Other | | 0.2182 | | | 3.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9353 ave 9353 max 9353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74806 ave 74806 max 74806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74806 Ave neighs/atom = 644.879 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 : 1626880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1626880 -200.37366 -200.37366 21.155717 -54.68116 0.37742507 117.77088 -200.37366 0 1626900 -200.37528 -200.37528 5.7775472 -0.31539914 6.627811 11.02023 -200.37528 0 1627000 -200.3756 -200.3756 -0.53369942 0.059610123 -0.6805626 -0.98014578 -200.3756 0 1627100 -200.37561 -200.37561 -0.36498956 -0.76556546 -0.60920101 0.2797978 -200.37561 0 1627200 -200.37562 -200.37562 -0.38522484 -0.28809958 -1.027664 0.16008909 -200.37562 0 1627300 -200.37563 -200.37563 0.08711122 0.0080638622 0.14729588 0.10597392 -200.37563 0 1627400 -200.37563 -200.37563 0.0075372822 0.011657738 0.030548443 -0.019594334 -200.37563 0 1627500 -200.37563 -200.37563 0.015811094 0.0027836353 0.034943223 0.009706425 -200.37563 0 1627600 -200.37563 -200.37563 -0.0019240015 -0.0020312652 -0.0019748589 -0.0017658804 -200.37563 0 1627700 -200.37563 -200.37563 1.8244775e-06 2.7687291e-05 -1.8668971e-06 -2.0346962e-05 -200.37563 0 1627775 -200.37563 -200.37563 -4.6875019e-08 -4.1187861e-08 -7.3463583e-08 -2.5973614e-08 -200.37563 0 Loop time of 9.59074 on 1 procs for 895 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.373664656 -200.375628022 -200.375628022 Force two-norm initial, final = 0.534191 3.62724e-10 Force max component initial, final = 0.477225 2.97719e-10 Final line search alpha, max atom move = 1 2.97719e-10 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7243 | 8.7243 | 8.7243 | 0.0 | 90.97 Neigh | 0.2817 | 0.2817 | 0.2817 | 0.0 | 2.94 Comm | 0.16437 | 0.16437 | 0.16437 | 0.0 | 1.71 Output | 0.00055671 | 0.00055671 | 0.00055671 | 0.0 | 0.01 Modify | 0.0019529 | 0.0019529 | 0.0019529 | 0.0 | 0.02 Other | | 0.4178 | | | 4.36 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: 74770 ave 74770 max 74770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74770 Ave neighs/atom = 644.569 Neighbor list builds = 98 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1627775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1627775 -200.4036 -200.4036 -9.3870829 1.6724403 22.726115 -52.559804 -200.4036 0 1627800 -200.40396 -200.40396 2.7050267 2.6331806 8.7414957 -3.2595962 -200.40396 0 1627900 -200.404 -200.404 0.93791508 1.5872126 -0.082591887 1.3091245 -200.404 0 1628000 -200.40401 -200.40401 0.089305981 -0.71289619 1.0116027 -0.030788621 -200.40401 0 1628100 -200.40401 -200.40401 0.066462196 -0.44524092 -0.0053330057 0.64996052 -200.40401 0 1628200 -200.40401 -200.40401 -0.015150093 -0.031087812 -0.018163503 0.0038010364 -200.40401 0 1628300 -200.40401 -200.40401 0.0062087199 0.002810327 -0.011228381 0.027044214 -200.40401 0 1628400 -200.40401 -200.40401 -0.0044178185 -0.0047379779 -0.0050436058 -0.0034718719 -200.40401 0 1628496 -200.40401 -200.40401 -6.4537924e-07 -3.9058323e-05 1.6230452e-05 2.0891734e-05 -200.40401 0 Loop time of 7.80787 on 1 procs for 721 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.403602979 -200.404009136 -200.404009136 Force two-norm initial, final = 0.235782 2.17209e-06 Force max component initial, final = 0.213024 4.43139e-07 Final line search alpha, max atom move = 0.5 2.21569e-07 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0049 | 7.0049 | 7.0049 | 0.0 | 89.72 Neigh | 0.33346 | 0.33346 | 0.33346 | 0.0 | 4.27 Comm | 0.14842 | 0.14842 | 0.14842 | 0.0 | 1.90 Output | 0.00041294 | 0.00041294 | 0.00041294 | 0.0 | 0.01 Modify | 0.0015557 | 0.0015557 | 0.0015557 | 0.0 | 0.02 Other | | 0.3192 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74778 ave 74778 max 74778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74778 Ave neighs/atom = 644.638 Neighbor list builds = 108 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1628496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1628496 -200.34514 -200.34514 19.983752 -57.043364 6.0191471 110.97547 -200.34514 0 1628500 -200.34616 -200.34616 10.349938 60.832889 -63.618688 33.835612 -200.34616 0 1628600 -200.34684 -200.34684 -0.20329928 -0.95683174 -0.3903669 0.73730081 -200.34684 0 1628700 -200.34686 -200.34686 0.093941339 -0.10818515 0.071141973 0.3188672 -200.34686 0 1628800 -200.34686 -200.34686 -0.01138421 -0.030471296 -0.0095793259 0.0058979927 -200.34686 0 1628900 -200.34686 -200.34686 -0.013842211 -0.014174248 0.022589523 -0.049941909 -200.34686 0 1629000 -200.34686 -200.34686 -0.0025140992 0.0045417968 0.010432479 -0.022516574 -200.34686 0 1629100 -200.34686 -200.34686 0.0014134842 0.002490273 0.0015654842 0.0001846953 -200.34686 0 1629200 -200.34686 -200.34686 -0.00024736906 0.00035575633 0.00148986 -0.0025877235 -200.34686 0 1629265 -200.34686 -200.34686 3.149386e-08 -1.5391121e-07 9.7715039e-07 -7.287576e-07 -200.34686 0 Loop time of 8.17074 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 = linesearch alpha is zero Energy initial, next-to-last, final = -200.345137612 -200.346863019 -200.346863019 Force two-norm initial, final = 0.513583 3.62387e-08 Force max component initial, final = 0.449738 7.6895e-09 Final line search alpha, max atom move = 0.5 3.84475e-09 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5151 | 7.5151 | 7.5151 | 0.0 | 91.98 Neigh | 0.14746 | 0.14746 | 0.14746 | 0.0 | 1.80 Comm | 0.1395 | 0.1395 | 0.1395 | 0.0 | 1.71 Output | 0.00051546 | 0.00051546 | 0.00051546 | 0.0 | 0.01 Modify | 0.0017045 | 0.0017045 | 0.0017045 | 0.0 | 0.02 Other | | 0.3665 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74746 ave 74746 max 74746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74746 Ave neighs/atom = 644.362 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 : 1629265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1629265 -200.29147 -200.29147 18.681205 -55.738664 6.4833086 105.29897 -200.29147 0 1629300 -200.2929 -200.2929 7.9907204 14.694016 6.3611639 2.9169813 -200.2929 0 1629400 -200.29299 -200.29299 -0.11366522 0.39364093 -0.586994 -0.14764261 -200.29299 0 1629500 -200.29299 -200.29299 -0.021818213 0.073680505 -0.17236147 0.033226321 -200.29299 0 1629600 -200.29299 -200.29299 -0.27049684 -0.2197972 -0.31739587 -0.27429745 -200.29299 0 1629700 -200.29299 -200.29299 -0.0035525284 0.19880905 -0.28920368 0.079737048 -200.29299 0 1629800 -200.29299 -200.29299 -0.0078033802 -0.01167619 -0.020251915 0.0085179649 -200.29299 0 1629900 -200.29299 -200.29299 -0.0028342159 -0.007823637 -0.016110955 0.015431944 -200.29299 0 1630000 -200.29299 -200.29299 9.2429052e-06 4.7949834e-05 -2.4388845e-05 4.1677264e-06 -200.29299 0 1630100 -200.29299 -200.29299 -4.5722706e-08 4.4933392e-08 -1.2939414e-07 -5.2707369e-08 -200.29299 0 1630200 -200.29299 -200.29299 -8.3424029e-10 -6.5019376e-09 2.5814905e-09 1.4177261e-09 -200.29299 0 1630300 -200.29299 -200.29299 -4.0306079e-10 -6.0138467e-09 3.574665e-09 1.2299993e-09 -200.29299 0 1630400 -200.29299 -200.29299 -3.997278e-11 -1.5163282e-09 -8.1093941e-10 2.2073493e-09 -200.29299 0 1630443 -200.29299 -200.29299 1.0186054e-09 8.2790895e-10 1.8181789e-09 4.0972843e-10 -200.29299 0 Loop time of 12.4597 on 1 procs for 1178 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.291466968 -200.292990725 -200.292990725 Force two-norm initial, final = 0.490475 1.17107e-11 Force max component initial, final = 0.426817 7.37036e-12 Final line search alpha, max atom move = 1 7.37036e-12 Iterations, force evaluations = 1178 2356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.578 | 11.578 | 11.578 | 0.0 | 92.92 Neigh | 0.19512 | 0.19512 | 0.19512 | 0.0 | 1.57 Comm | 0.19295 | 0.19295 | 0.19295 | 0.0 | 1.55 Output | 0.00075364 | 0.00075364 | 0.00075364 | 0.0 | 0.01 Modify | 0.0024827 | 0.0024827 | 0.0024827 | 0.0 | 0.02 Other | | 0.4905 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74938 ave 74938 max 74938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74938 Ave neighs/atom = 646.017 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 : 1630443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1630443 -200.24381 -200.24381 16.962583 -50.331223 6.3806336 94.838338 -200.24381 0 1630500 -200.24496 -200.24496 -2.214154 -4.3959535 -1.7225097 -0.52399871 -200.24496 0 1630600 -200.24499 -200.24499 -0.69951941 -1.4676442 -1.2166809 0.58576689 -200.24499 0 1630700 -200.24502 -200.24502 0.11444328 0.16885722 0.67830436 -0.50383174 -200.24502 0 1630800 -200.24502 -200.24502 0.005388009 0.015062667 0.015508382 -0.014407022 -200.24502 0 1630900 -200.24502 -200.24502 0.028088124 0.013712436 -0.052757535 0.12330947 -200.24502 0 1631000 -200.24502 -200.24502 -0.025572891 -0.049563688 -0.070476023 0.043321038 -200.24502 0 1631100 -200.24502 -200.24502 0.017399109 0.032548839 0.022294395 -0.0026459064 -200.24502 0 1631200 -200.24502 -200.24502 -0.0035183477 -0.013831238 -0.0068107497 0.010086945 -200.24502 0 1631300 -200.24502 -200.24502 -0.0004870598 -0.00017494268 -0.00081454648 -0.00047169024 -200.24502 0 1631400 -200.24502 -200.24502 -0.00041598164 0.000218047 -0.0010411248 -0.00042486718 -200.24502 0 1631500 -200.24502 -200.24502 0.0001904255 0.00019155218 0.0001888017 0.0001909226 -200.24502 0 1631517 -200.24502 -200.24502 1.1124122e-06 -1.7456079e-06 1.8272231e-06 3.2556214e-06 -200.24502 0 Loop time of 11.4584 on 1 procs for 1074 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.243809977 -200.24501776 -200.24501776 Force two-norm initial, final = 0.442069 1.05374e-06 Force max component initial, final = 0.384488 3.50758e-07 Final line search alpha, max atom move = 0.5 1.75379e-07 Iterations, force evaluations = 1074 2147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.474 | 10.474 | 10.474 | 0.0 | 91.41 Neigh | 0.31265 | 0.31265 | 0.31265 | 0.0 | 2.73 Comm | 0.20101 | 0.20101 | 0.20101 | 0.0 | 1.75 Output | 0.00064969 | 0.00064969 | 0.00064969 | 0.0 | 0.01 Modify | 0.0022511 | 0.0022511 | 0.0022511 | 0.0 | 0.02 Other | | 0.4682 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74906 ave 74906 max 74906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74906 Ave neighs/atom = 645.741 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 : 1631517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1631517 -200.20413 -200.20413 13.778975 -42.823765 5.4053107 78.755379 -200.20413 0 1631600 -200.20494 -200.20494 1.2594176 -0.25470332 1.0759558 2.9570005 -200.20494 0 1631700 -200.20495 -200.20495 0.46586087 -0.38905804 1.0396913 0.74694935 -200.20495 0 1631800 -200.20496 -200.20496 -0.17524843 -0.38583937 0.012788852 -0.15269477 -200.20496 0 1631900 -200.20497 -200.20497 0.052795471 -0.0069830115 0.067312446 0.098056979 -200.20497 0 1632000 -200.20497 -200.20497 -0.029314429 -0.19583539 -0.080169783 0.18806189 -200.20497 0 1632100 -200.20497 -200.20497 -0.047070313 -0.065302563 -0.098163496 0.022255119 -200.20497 0 1632200 -200.20497 -200.20497 0.018388242 0.034435116 0.041563915 -0.020834304 -200.20497 0 1632300 -200.20497 -200.20497 -0.012777358 -0.021759372 -0.035791289 0.019218587 -200.20497 0 1632400 -200.20497 -200.20497 0.0022740875 -0.0013356744 -0.0012469475 0.0094048844 -200.20497 0 1632500 -200.20497 -200.20497 7.4971844e-05 5.9006809e-05 7.2595229e-05 9.3313493e-05 -200.20497 0 1632600 -200.20497 -200.20497 1.3956886e-07 -8.5950982e-06 -1.456927e-05 2.3583075e-05 -200.20497 0 1632700 -200.20497 -200.20497 -9.5524269e-09 -1.5687693e-08 -1.7969555e-08 4.9999682e-09 -200.20497 0 1632800 -200.20497 -200.20497 -1.3978627e-08 -5.1663597e-08 4.0425295e-10 9.3234623e-09 -200.20497 0 1632865 -200.20497 -200.20497 7.5990948e-10 -1.3617173e-09 -3.6886317e-10 4.0103089e-09 -200.20497 0 Loop time of 14.4808 on 1 procs for 1348 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.204129241 -200.20496545 -200.20496545 Force two-norm initial, final = 0.369172 2.3685e-11 Force max component initial, final = 0.319342 1.62593e-11 Final line search alpha, max atom move = 1 1.62593e-11 Iterations, force evaluations = 1348 2696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.153 | 13.153 | 13.153 | 0.0 | 90.83 Neigh | 0.44217 | 0.44217 | 0.44217 | 0.0 | 3.05 Comm | 0.26961 | 0.26961 | 0.26961 | 0.0 | 1.86 Output | 0.0007906 | 0.0007906 | 0.0007906 | 0.0 | 0.01 Modify | 0.0028789 | 0.0028789 | 0.0028789 | 0.0 | 0.02 Other | | 0.6121 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74858 ave 74858 max 74858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74858 Ave neighs/atom = 645.328 Neighbor list builds = 142 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1632865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1632865 -200.17384 -200.17384 10.457929 -32.992513 4.2127382 60.15356 -200.17384 0 1632900 -200.17428 -200.17428 2.1085187 3.6282967 0.28013282 2.4171266 -200.17428 0 1633000 -200.17432 -200.17432 0.17486855 0.90661399 -0.17675798 -0.20525035 -200.17432 0 1633100 -200.17433 -200.17433 -0.033225628 -0.14472821 0.092881667 -0.047830345 -200.17433 0 1633200 -200.17433 -200.17433 0.016124326 0.077547418 -0.084207465 0.055033025 -200.17433 0 1633300 -200.17433 -200.17433 -0.055003757 -0.050202958 -0.090790597 -0.024017716 -200.17433 0 1633400 -200.17433 -200.17433 -0.00095088965 -0.10638443 -0.057902998 0.16143476 -200.17433 0 1633500 -200.17433 -200.17433 -0.00054234409 0.0044961311 0.04196578 -0.048088943 -200.17433 0 1633600 -200.17433 -200.17433 -0.0083676288 -0.0087458304 0.0089264567 -0.025283513 -200.17433 0 1633700 -200.17433 -200.17433 0.0002490282 0.0082787362 -0.0020929277 -0.0054387238 -200.17433 0 1633800 -200.17433 -200.17433 -0.006341103 -0.017264887 0.0069423536 -0.0087007754 -200.17433 0 1633900 -200.17433 -200.17433 -0.00045643636 -0.001762718 0.0013497514 -0.00095634252 -200.17433 0 1633938 -200.17433 -200.17433 4.5032006e-06 3.3574437e-06 9.1393168e-06 1.0128412e-06 -200.17433 0 Loop time of 11.4991 on 1 procs for 1073 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.173837957 -200.174327306 -200.174327306 Force two-norm initial, final = 0.282588 8.52585e-07 Force max component initial, final = 0.243948 1.92907e-07 Final line search alpha, max atom move = 0.5 9.64536e-08 Iterations, force evaluations = 1073 2146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.477 | 10.477 | 10.477 | 0.0 | 91.11 Neigh | 0.25572 | 0.25572 | 0.25572 | 0.0 | 2.22 Comm | 0.23345 | 0.23345 | 0.23345 | 0.0 | 2.03 Output | 0.00066519 | 0.00066519 | 0.00066519 | 0.0 | 0.01 Modify | 0.010403 | 0.010403 | 0.010403 | 0.0 | 0.09 Other | | 0.5217 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74822 ave 74822 max 74822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74822 Ave neighs/atom = 645.017 Neighbor list builds = 90 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1633938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1633938 -200.1539 -200.1539 6.9590915 -21.782246 2.8280184 39.831502 -200.1539 0 1634000 -200.1541 -200.1541 -0.098961567 -0.11232672 -0.22016221 0.035604238 -200.1541 0 1634100 -200.15411 -200.15411 0.16297726 -0.13898864 0.11846618 0.50945424 -200.15411 0 1634200 -200.15411 -200.15411 -0.032067676 -0.090557564 -0.10089122 0.095245757 -200.15411 0 1634300 -200.15411 -200.15411 -0.013883735 -0.0065607912 0.0070555111 -0.042145926 -200.15411 0 1634400 -200.15411 -200.15411 0.0062373148 0.050747909 0.0082958651 -0.04033183 -200.15411 0 1634500 -200.15411 -200.15411 -0.019429419 -0.0078764339 -0.021885303 -0.028526519 -200.15411 0 1634600 -200.15411 -200.15411 0.0018542725 0.026001638 0.011074602 -0.031513422 -200.15411 0 1634700 -200.15411 -200.15411 0.0029039046 -0.0035500855 0.0075517772 0.0047100222 -200.15411 0 1634785 -200.15411 -200.15411 -0.00019402566 -0.00057081417 -0.00042938468 0.00041812188 -200.15411 0 Loop time of 8.94491 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 = -200.153895855 -200.154110633 -200.154110633 Force two-norm initial, final = 0.187026 3.44715e-06 Force max component initial, final = 0.16155 2.31552e-06 Final line search alpha, max atom move = 1 2.31552e-06 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2822 | 8.2822 | 8.2822 | 0.0 | 92.59 Neigh | 0.13492 | 0.13492 | 0.13492 | 0.0 | 1.51 Comm | 0.17772 | 0.17772 | 0.17772 | 0.0 | 1.99 Output | 0.00050759 | 0.00050759 | 0.00050759 | 0.0 | 0.01 Modify | 0.0017772 | 0.0017772 | 0.0017772 | 0.0 | 0.02 Other | | 0.3477 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9585 ave 9585 max 9585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74790 ave 74790 max 74790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74790 Ave neighs/atom = 644.741 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 : 1634785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1634785 -200.14488 -200.14488 3.1384489 -10.053258 1.4654233 18.003181 -200.14488 0 1634800 -200.14492 -200.14492 -0.52131667 -0.47596331 -0.37143673 -0.71654996 -200.14492 0 1634900 -200.14493 -200.14493 0.41335898 0.58381479 0.13067604 0.52558611 -200.14493 0 1635000 -200.14493 -200.14493 -0.19419906 -0.13782881 -0.17906345 -0.26570493 -200.14493 0 1635100 -200.14493 -200.14493 0.010229106 0.033674749 0.028779857 -0.03176729 -200.14493 0 1635200 -200.14493 -200.14493 -0.076057085 -0.030798541 -0.1818153 -0.015557412 -200.14493 0 1635300 -200.14493 -200.14493 0.0085208794 0.01121324 0.0026563581 0.011693041 -200.14493 0 1635400 -200.14493 -200.14493 0.0053256081 0.0064545939 0.007424622 0.0020976086 -200.14493 0 1635500 -200.14493 -200.14493 0.0016165842 0.0013080745 -0.001178727 0.0047204051 -200.14493 0 1635600 -200.14493 -200.14493 -1.1271793e-06 -4.8836289e-05 -0.00054416659 0.00058962134 -200.14493 0 1635700 -200.14493 -200.14493 -4.5584656e-05 2.9826462e-05 -3.0802069e-06 -0.00016350022 -200.14493 0 1635800 -200.14493 -200.14493 4.7504206e-05 2.285985e-05 9.4490916e-08 0.00011955828 -200.14493 0 1635900 -200.14493 -200.14493 -5.3922663e-05 -3.9599888e-05 -3.9966568e-05 -8.2201532e-05 -200.14493 0 1636000 -200.14493 -200.14493 -4.8811321e-09 3.244325e-09 3.2457703e-09 -2.1133492e-08 -200.14493 0 1636072 -200.14493 -200.14493 2.4044055e-10 1.9583376e-10 2.4919574e-10 2.7629216e-10 -200.14493 0 Loop time of 13.4006 on 1 procs for 1287 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.144881028 -200.144929104 -200.144929104 Force two-norm initial, final = 0.0850982 7.41909e-12 Force max component initial, final = 0.0730235 1.54017e-12 Final line search alpha, max atom move = 1 1.54017e-12 Iterations, force evaluations = 1287 2573 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.574 | 12.574 | 12.574 | 0.0 | 93.83 Neigh | 0.043421 | 0.043421 | 0.043421 | 0.0 | 0.32 Comm | 0.23399 | 0.23399 | 0.23399 | 0.0 | 1.75 Output | 0.00081015 | 0.00081015 | 0.00081015 | 0.0 | 0.01 Modify | 0.0027184 | 0.0027184 | 0.0027184 | 0.0 | 0.02 Other | | 0.5458 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9574 ave 9574 max 9574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74798 ave 74798 max 74798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74798 Ave neighs/atom = 644.81 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 : 1636072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1636072 -200.14704 -200.14704 -0.77828321 2.0870198 -0.23122336 -4.1906461 -200.14704 0 1636100 -200.14705 -200.14705 -0.035430077 -0.10393537 0.008121393 -0.010476248 -200.14705 0 1636200 -200.14705 -200.14705 0.18051824 0.27348999 0.17329469 0.094770032 -200.14705 0 1636300 -200.14705 -200.14705 -0.22423552 -0.27399428 -0.12029176 -0.27842052 -200.14705 0 1636400 -200.14705 -200.14705 0.042051035 0.058732438 0.069184302 -0.0017636368 -200.14705 0 1636500 -200.14705 -200.14705 -0.015998481 -0.0064046942 -0.032512795 -0.009077953 -200.14705 0 1636600 -200.14705 -200.14705 0.0099812873 0.012583474 0.011590904 0.0057694834 -200.14705 0 1636670 -200.14705 -200.14705 -0.0013608901 0.010794749 -0.0037727275 -0.011104692 -200.14705 0 Loop time of 6.23962 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 = -200.147042074 -200.147049339 -200.147049339 Force two-norm initial, final = 0.019846 6.83508e-05 Force max component initial, final = 0.0169984 4.5044e-05 Final line search alpha, max atom move = 1 4.5044e-05 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8877 | 5.8877 | 5.8877 | 0.0 | 94.36 Neigh | 0.007787 | 0.007787 | 0.007787 | 0.0 | 0.12 Comm | 0.097986 | 0.097986 | 0.097986 | 0.0 | 1.57 Output | 0.00037408 | 0.00037408 | 0.00037408 | 0.0 | 0.01 Modify | 0.0012858 | 0.0012858 | 0.0012858 | 0.0 | 0.02 Other | | 0.2445 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74774 ave 74774 max 74774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74774 Ave neighs/atom = 644.603 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 : 1636670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1636670 -200.16032 -200.16032 -4.6707319 14.205533 -1.9078299 -26.309899 -200.16032 0 1636700 -200.1604 -200.1604 0.94647029 1.4610365 -1.6247221 3.0030965 -200.1604 0 1636800 -200.16041 -200.16041 0.24881274 0.69074728 -0.15131166 0.2070026 -200.16041 0 1636900 -200.16042 -200.16042 0.12587022 0.20990696 0.15142652 0.016277186 -200.16042 0 1637000 -200.16042 -200.16042 -0.048247476 -0.11929991 -0.029930148 0.0044876243 -200.16042 0 1637100 -200.16042 -200.16042 0.075359599 0.12462829 0.060489845 0.040960662 -200.16042 0 1637200 -200.16042 -200.16042 0.083602868 0.077220706 0.11576465 0.057823251 -200.16042 0 1637300 -200.16042 -200.16042 -0.036704224 -0.011286821 -0.033122836 -0.065703014 -200.16042 0 1637400 -200.16042 -200.16042 0.0080955277 0.0082713409 0.030432377 -0.014417135 -200.16042 0 1637500 -200.16042 -200.16042 0.0013191975 0.0025789718 0.0016586972 -0.00028007656 -200.16042 0 1637600 -200.16042 -200.16042 0.00036515886 -0.00066813899 0.00069200921 0.0010716064 -200.16042 0 1637700 -200.16042 -200.16042 -2.5689292e-06 4.1680529e-05 -1.4992539e-05 -3.4394778e-05 -200.16042 0 1637800 -200.16042 -200.16042 -2.7013059e-07 -2.6333107e-07 -2.9094382e-07 -2.5611687e-07 -200.16042 0 1637813 -200.16042 -200.16042 1.7374735e-09 -4.5805504e-08 1.0827922e-08 4.0190003e-08 -200.16042 0 Loop time of 12.089 on 1 procs for 1143 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.160320605 -200.160416303 -200.160416303 Force two-norm initial, final = 0.123207 2.54503e-10 Force max component initial, final = 0.106719 1.85777e-10 Final line search alpha, max atom move = 1 1.85777e-10 Iterations, force evaluations = 1143 2286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.314 | 11.314 | 11.314 | 0.0 | 93.59 Neigh | 0.11873 | 0.11873 | 0.11873 | 0.0 | 0.98 Comm | 0.1627 | 0.1627 | 0.1627 | 0.0 | 1.35 Output | 0.00075507 | 0.00075507 | 0.00075507 | 0.0 | 0.01 Modify | 0.0024927 | 0.0024927 | 0.0024927 | 0.0 | 0.02 Other | | 0.49 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74782 ave 74782 max 74782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74782 Ave neighs/atom = 644.672 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 : 1637813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1637813 -200.18434 -200.18434 -8.2260889 25.445216 -3.2146272 -46.908856 -200.18434 0 1637900 -200.18463 -200.18463 0.62643939 0.76841438 0.81477467 0.29612911 -200.18463 0 1638000 -200.18463 -200.18463 -0.73145035 -0.53381778 -0.43456662 -1.2259667 -200.18463 0 1638100 -200.18464 -200.18464 8.9235304e-05 0.0063943869 0.0090584068 -0.015185088 -200.18464 0 1638200 -200.18464 -200.18464 -0.0061013621 -0.010462528 -0.017159908 0.0093183501 -200.18464 0 1638300 -200.18464 -200.18464 0.0016787625 -0.061853645 0.0099255663 0.056964366 -200.18464 0 1638400 -200.18464 -200.18464 -0.0271749 -0.0056998018 -0.0036579452 -0.072166953 -200.18464 0 1638500 -200.18464 -200.18464 -0.034219274 -0.037357172 -0.049607348 -0.015693304 -200.18464 0 1638600 -200.18464 -200.18464 0.00045476127 -0.0050389866 -0.0025082104 0.0089114808 -200.18464 0 1638700 -200.18464 -200.18464 0.013297383 0.018635814 0.014800793 0.0064555426 -200.18464 0 1638800 -200.18464 -200.18464 -0.0046456328 -0.0041901559 -0.0047644442 -0.0049822982 -200.18464 0 1638900 -200.18464 -200.18464 0.0019320723 0.0071229614 0.0039025149 -0.0052292593 -200.18464 0 1639000 -200.18464 -200.18464 0.00037106902 -0.0099145265 0.0048012119 0.0062265216 -200.18464 0 1639100 -200.18464 -200.18464 3.110361e-05 0.0002215374 0.00027067402 -0.00039890059 -200.18464 0 1639200 -200.18464 -200.18464 0.00079822821 0.00063295124 0.0011171178 0.00064461561 -200.18464 0 1639300 -200.18464 -200.18464 -1.3855781e-08 -5.6443318e-07 -4.6043836e-07 9.8330419e-07 -200.18464 0 1639400 -200.18464 -200.18464 -1.3292245e-09 -1.8624309e-09 -1.6716659e-10 -1.9580758e-09 -200.18464 0 1639420 -200.18464 -200.18464 -1.9844598e-09 -1.38067e-09 -3.1278796e-09 -1.4448297e-09 -200.18464 0 Loop time of 16.9459 on 1 procs for 1607 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.184336158 -200.184637313 -200.184637313 Force two-norm initial, final = 0.219784 1.85863e-11 Force max component initial, final = 0.190264 1.26863e-11 Final line search alpha, max atom move = 1 1.26863e-11 Iterations, force evaluations = 1607 3214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.751 | 15.751 | 15.751 | 0.0 | 92.95 Neigh | 0.18179 | 0.18179 | 0.18179 | 0.0 | 1.07 Comm | 0.29589 | 0.29589 | 0.29589 | 0.0 | 1.75 Output | 0.00097728 | 0.00097728 | 0.00097728 | 0.0 | 0.01 Modify | 0.0035269 | 0.0035269 | 0.0035269 | 0.0 | 0.02 Other | | 0.7125 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9574 ave 9574 max 9574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74826 ave 74826 max 74826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74826 Ave neighs/atom = 645.052 Neighbor list builds = 64 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1639420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1639420 -200.21836 -200.21836 -11.650331 35.684172 -4.8062884 -65.828876 -200.21836 0 1639500 -200.21894 -200.21894 -1.5573953 -3.0005776 0.27809422 -1.9497026 -200.21894 0 1639600 -200.21896 -200.21896 -0.045196857 -0.092529637 -0.020288564 -0.022772372 -200.21896 0 1639700 -200.21896 -200.21896 0.15253437 0.1046729 0.13899301 0.21393722 -200.21896 0 1639800 -200.21896 -200.21896 -0.02977643 -0.076374902 -0.1646033 0.15164891 -200.21896 0 1639900 -200.21896 -200.21896 0.014968779 0.01525944 -0.0074546228 0.037101519 -200.21896 0 1640000 -200.21896 -200.21896 -0.0029230813 -0.0035708733 -0.0022121353 -0.0029862355 -200.21896 0 1640100 -200.21896 -200.21896 0.0022696913 0.004182285 0.0024660983 0.00016069061 -200.21896 0 1640200 -200.21896 -200.21896 0.00049284463 -0.00013595789 0.00063442239 0.00098006938 -200.21896 0 1640287 -200.21896 -200.21896 1.4613863e-07 1.1283588e-06 7.0230053e-08 -7.60173e-07 -200.21896 0 Loop time of 9.20734 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 = linesearch alpha is zero Energy initial, next-to-last, final = -200.218359799 -200.21895929 -200.21895929 Force two-norm initial, final = 0.308422 3.49269e-07 Force max component initial, final = 0.26698 8.46272e-08 Final line search alpha, max atom move = 0.5 4.23136e-08 Iterations, force evaluations = 867 1733 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5117 | 8.5117 | 8.5117 | 0.0 | 92.44 Neigh | 0.19066 | 0.19066 | 0.19066 | 0.0 | 2.07 Comm | 0.15001 | 0.15001 | 0.15001 | 0.0 | 1.63 Output | 0.00052381 | 0.00052381 | 0.00052381 | 0.0 | 0.01 Modify | 0.0018706 | 0.0018706 | 0.0018706 | 0.0 | 0.02 Other | | 0.3526 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74826 ave 74826 max 74826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74826 Ave neighs/atom = 645.052 Neighbor list builds = 64 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1640287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1640287 -200.26127 -200.26127 -14.629056 43.903865 -5.5651705 -82.225863 -200.26127 0 1640300 -200.26205 -200.26205 -10.293766 -6.901858 -19.943305 -4.0361353 -200.26205 0 1640400 -200.26221 -200.26221 -1.3688472 -1.3957822 -1.0868487 -1.6239106 -200.26221 0 1640500 -200.26221 -200.26221 -0.11475651 -0.083885683 -0.21180673 -0.048577123 -200.26221 0 1640600 -200.26221 -200.26221 0.23349595 0.41417686 0.30215206 -0.015841067 -200.26221 0 1640700 -200.26221 -200.26221 -0.038788 -0.020130572 -0.047761128 -0.0484723 -200.26221 0 1640800 -200.26221 -200.26221 -0.0092053489 0.0013046978 -0.042382166 0.013461421 -200.26221 0 1640900 -200.26221 -200.26221 0.012413123 0.0053343667 0.020125348 0.011779655 -200.26221 0 1640957 -200.26221 -200.26221 0.00043512595 0.00061110543 0.0017380777 -0.0010438053 -200.26221 0 Loop time of 7.12117 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 = -200.261265729 -200.262212882 -200.262212882 Force two-norm initial, final = 0.383831 1.0032e-05 Force max component initial, final = 0.333442 7.04782e-06 Final line search alpha, max atom move = 1 7.04782e-06 Iterations, force evaluations = 670 1339 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5049 | 6.5049 | 6.5049 | 0.0 | 91.35 Neigh | 0.18715 | 0.18715 | 0.18715 | 0.0 | 2.63 Comm | 0.11109 | 0.11109 | 0.11109 | 0.0 | 1.56 Output | 0.00041866 | 0.00041866 | 0.00041866 | 0.0 | 0.01 Modify | 0.0014207 | 0.0014207 | 0.0014207 | 0.0 | 0.02 Other | | 0.3162 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74858 ave 74858 max 74858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74858 Ave neighs/atom = 645.328 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1640957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1640957 -200.31142 -200.31142 -16.917967 50.32543 -6.2654298 -94.813899 -200.31142 0 1641000 -200.31257 -200.31257 1.0158856 2.9989359 -3.876833 3.925554 -200.31257 0 1641100 -200.31268 -200.31268 0.38196693 0.33865321 -0.33576429 1.1430119 -200.31268 0 1641200 -200.3127 -200.3127 0.16337453 0.13786966 0.53574548 -0.18349156 -200.3127 0 1641300 -200.3127 -200.3127 -0.13013794 0.15941368 0.074673768 -0.62450129 -200.3127 0 1641400 -200.3127 -200.3127 -0.0070498258 0.001049546 -0.012989011 -0.0092100126 -200.3127 0 1641500 -200.3127 -200.3127 -0.027822926 0.015264507 -0.042469559 -0.056263726 -200.3127 0 1641600 -200.3127 -200.3127 0.0080496461 0.0073012625 0.014008238 0.0028394378 -200.3127 0 1641700 -200.3127 -200.3127 0.018094808 0.026796081 -0.014623759 0.042112101 -200.3127 0 1641800 -200.3127 -200.3127 0.00030973123 -0.0024956231 -0.0030531543 0.0064779711 -200.3127 0 1641900 -200.3127 -200.3127 -4.864148e-05 0.0012100208 -0.00061867282 -0.00073727241 -200.3127 0 1642000 -200.3127 -200.3127 -0.00058806254 -0.00099115554 -3.6148422e-05 -0.00073688364 -200.3127 0 1642100 -200.3127 -200.3127 -0.00010892918 -0.0010015442 -0.00015043588 0.00082519248 -200.3127 0 1642200 -200.3127 -200.3127 -0.00010947175 -1.891495e-05 -0.00047942504 0.00016992474 -200.3127 0 1642300 -200.3127 -200.3127 -0.00018131226 -0.0002486873 -0.00026562801 -2.9621463e-05 -200.3127 0 1642400 -200.3127 -200.3127 -1.5966231e-05 -3.0476413e-06 -3.0980974e-10 -4.4850742e-05 -200.3127 0 1642500 -200.3127 -200.3127 5.6043123e-05 3.8433461e-05 -7.1519868e-06 0.00013684789 -200.3127 0 1642548 -200.3127 -200.3127 7.696586e-06 1.7418575e-05 1.7274128e-05 -1.1602945e-05 -200.3127 0 Loop time of 16.9653 on 1 procs for 1591 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 = -200.311415795 -200.312701718 -200.312701718 Force two-norm initial, final = 0.44199 1.66954e-07 Force max component initial, final = 0.384431 7.05942e-08 Final line search alpha, max atom move = 1 7.05942e-08 Iterations, force evaluations = 1591 3181 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.595 | 15.595 | 15.595 | 0.0 | 91.93 Neigh | 0.3888 | 0.3888 | 0.3888 | 0.0 | 2.29 Comm | 0.27733 | 0.27733 | 0.27733 | 0.0 | 1.63 Output | 0.00096393 | 0.00096393 | 0.00096393 | 0.0 | 0.01 Modify | 0.0034261 | 0.0034261 | 0.0034261 | 0.0 | 0.02 Other | | 0.6993 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74730 ave 74730 max 74730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74730 Ave neighs/atom = 644.224 Neighbor list builds = 126 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1642548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1642548 -200.36663 -200.36663 -18.42765 54.006542 -6.0064757 -103.28302 -200.36663 0 1642600 -200.3681 -200.3681 -0.77461394 -1.1007639 -0.28059472 -0.94248325 -200.3681 0 1642700 -200.36817 -200.36817 -1.6429648 -0.929409 -1.3364418 -2.6630436 -200.36817 0 1642800 -200.36818 -200.36818 -0.44140596 -0.055277305 -0.52226635 -0.74667424 -200.36818 0 1642900 -200.36818 -200.36818 -0.069807169 -0.093951996 0.18145575 -0.29692526 -200.36818 0 1643000 -200.36818 -200.36818 0.05045254 0.12692386 -0.051187218 0.075620981 -200.36818 0 1643100 -200.36818 -200.36818 -0.031064078 -0.051176376 -0.033750953 -0.0082649056 -200.36818 0 1643200 -200.36818 -200.36818 0.010482791 0.018169535 0.01539027 -0.0021114307 -200.36818 0 1643300 -200.36818 -200.36818 -0.00166587 -0.004507463 -0.0020767785 0.0015866316 -200.36818 0 1643380 -200.36818 -200.36818 -0.0021724957 -0.0022079481 -0.0022875785 -0.0020219605 -200.36818 0 Loop time of 9.05298 on 1 procs for 832 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 = -200.366626369 -200.368181712 -200.368181712 Force two-norm initial, final = 0.479725 1.75293e-05 Force max component initial, final = 0.418694 9.27278e-06 Final line search alpha, max atom move = 1 9.27278e-06 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2168 | 8.2168 | 8.2168 | 0.0 | 90.76 Neigh | 0.33039 | 0.33039 | 0.33039 | 0.0 | 3.65 Comm | 0.15272 | 0.15272 | 0.15272 | 0.0 | 1.69 Output | 0.00046992 | 0.00046992 | 0.00046992 | 0.0 | 0.01 Modify | 0.0017555 | 0.0017555 | 0.0017555 | 0.0 | 0.02 Other | | 0.3509 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74750 ave 74750 max 74750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74750 Ave neighs/atom = 644.397 Neighbor list builds = 113 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 : 1643380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1643380 -200.4241 -200.4241 -19.037585 54.038105 -5.4351145 -105.71575 -200.4241 0 1643400 -200.42557 -200.42557 -2.9393225 2.3879609 -19.094101 7.8881723 -200.42557 0 1643500 -200.42577 -200.42577 -0.068476461 0.050705401 -0.11578876 -0.14034602 -200.42577 0 1643600 -200.42578 -200.42578 0.086342754 0.13715989 0.22386367 -0.1019953 -200.42578 0 1643700 -200.42578 -200.42578 -0.27197227 -0.22704621 -0.21550025 -0.37337034 -200.42578 0 1643800 -200.42578 -200.42578 0.0031753977 0.0047516296 0.0054425094 -0.00066794604 -200.42578 0 1643900 -200.42578 -200.42578 0.00073315165 0.00055958028 0.0015198027 0.00012007198 -200.42578 0 1644000 -200.42578 -200.42578 0.00048585606 7.3408138e-05 0.00012612452 0.0012580355 -200.42578 0 1644100 -200.42578 -200.42578 3.1471922e-05 2.4708379e-05 3.8980867e-05 3.0726519e-05 -200.42578 0 1644200 -200.42578 -200.42578 -9.1319404e-08 -9.7841229e-08 -9.7125118e-08 -7.8991866e-08 -200.42578 0 1644300 -200.42578 -200.42578 1.1718873e-08 1.0872289e-08 4.9301026e-09 1.9354228e-08 -200.42578 0 1644400 -200.42578 -200.42578 9.8825131e-09 7.1844717e-09 8.2370389e-09 1.4226029e-08 -200.42578 0 1644445 -200.42578 -200.42578 -2.0186115e-09 -2.084757e-09 -1.5479953e-09 -2.4230821e-09 -200.42578 0 Loop time of 11.3862 on 1 procs for 1065 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.42410099 -200.425781234 -200.425781234 Force two-norm initial, final = 0.488658 2.28439e-11 Force max component initial, final = 0.428474 9.82287e-12 Final line search alpha, max atom move = 1 9.82287e-12 Iterations, force evaluations = 1065 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.337 | 10.337 | 10.337 | 0.0 | 90.79 Neigh | 0.32689 | 0.32689 | 0.32689 | 0.0 | 2.87 Comm | 0.22793 | 0.22793 | 0.22793 | 0.0 | 2.00 Output | 0.00067496 | 0.00067496 | 0.00067496 | 0.0 | 0.01 Modify | 0.002243 | 0.002243 | 0.002243 | 0.0 | 0.02 Other | | 0.4911 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74758 ave 74758 max 74758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74758 Ave neighs/atom = 644.466 Neighbor list builds = 90 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1644445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1644445 -200.48045 -200.48045 -18.216112 50.868957 -3.5781337 -101.93916 -200.48045 0 1644500 -200.48196 -200.48196 0.16328087 0.98715847 1.855157 -2.3524729 -200.48196 0 1644600 -200.48202 -200.48202 -1.1128197 -2.6463332 1.5162428 -2.2083689 -200.48202 0 1644700 -200.48204 -200.48204 0.3697082 0.2565135 0.70370134 0.14890975 -200.48204 0 1644800 -200.48205 -200.48205 0.16008328 0.032997815 0.18271235 0.26453967 -200.48205 0 1644900 -200.48205 -200.48205 0.1372081 0.09997544 0.26859385 0.043055006 -200.48205 0 1645000 -200.48205 -200.48205 0.063735029 0.088835829 0.036894103 0.065475155 -200.48205 0 1645100 -200.48205 -200.48205 0.079227786 -0.099827769 -0.033725897 0.37123702 -200.48205 0 1645200 -200.48205 -200.48205 -0.032363685 -0.032267008 -0.039234699 -0.025589347 -200.48205 0 1645300 -200.48205 -200.48205 0.0036939779 0.0057147993 0.0010377758 0.0043293586 -200.48205 0 1645400 -200.48205 -200.48205 -9.6034175e-06 7.9778296e-06 -1.4096053e-05 -2.2692029e-05 -200.48205 0 1645423 -200.48205 -200.48205 2.776305e-07 2.3178168e-07 -2.2660255e-07 8.2771238e-07 -200.48205 0 Loop time of 10.6718 on 1 procs for 978 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.480447394 -200.482054686 -200.482054686 Force two-norm initial, final = 0.468762 5.98625e-09 Force max component initial, final = 0.413086 3.35481e-09 Final line search alpha, max atom move = 1 3.35481e-09 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5313 | 9.5313 | 9.5313 | 0.0 | 89.31 Neigh | 0.48951 | 0.48951 | 0.48951 | 0.0 | 4.59 Comm | 0.1901 | 0.1901 | 0.1901 | 0.0 | 1.78 Output | 0.00064588 | 0.00064588 | 0.00064588 | 0.0 | 0.01 Modify | 0.0020874 | 0.0020874 | 0.0020874 | 0.0 | 0.02 Other | | 0.4582 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74822 ave 74822 max 74822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74822 Ave neighs/atom = 645.017 Neighbor list builds = 154 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1645423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1645423 -200.53179 -200.53179 -16.538682 43.529054 -1.1952121 -91.949887 -200.53179 0 1645500 -200.53306 -200.53306 3.1475354 4.9505065 1.0265321 3.4655678 -200.53306 0 1645600 -200.53311 -200.53311 0.3051119 0.41323765 -0.72132258 1.2234206 -200.53311 0 1645700 -200.53312 -200.53312 0.141247 -0.10151689 0.86062459 -0.33536671 -200.53312 0 1645800 -200.53312 -200.53312 0.15639514 0.043236652 0.097747779 0.32820098 -200.53312 0 1645900 -200.53312 -200.53312 0.011131978 0.023914722 0.0051802133 0.004301 -200.53312 0 1646000 -200.53312 -200.53312 -0.00081154768 -0.00012963266 -0.00080256966 -0.0015024407 -200.53312 0 1646100 -200.53312 -200.53312 -6.0465307e-05 -0.00018940201 -2.2915145e-05 3.0921235e-05 -200.53312 0 1646200 -200.53312 -200.53312 -2.2522933e-05 -2.7109303e-05 -2.7560582e-05 -1.2898914e-05 -200.53312 0 1646300 -200.53312 -200.53312 -5.1410293e-07 -2.8632383e-07 -9.0152281e-07 -3.5446215e-07 -200.53312 0 1646400 -200.53312 -200.53312 -8.1030796e-07 4.9319194e-07 -2.1259808e-06 -7.9813503e-07 -200.53312 0 1646500 -200.53312 -200.53312 1.3993274e-06 -1.3621837e-07 1.3267179e-06 3.0074826e-06 -200.53312 0 1646600 -200.53312 -200.53312 -6.0199994e-09 1.5332089e-08 -2.7449279e-08 -5.9428079e-09 -200.53312 0 1646637 -200.53312 -200.53312 3.7365116e-09 1.4187341e-09 5.4203015e-09 4.3704993e-09 -200.53312 0 Loop time of 12.9654 on 1 procs for 1214 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.531791689 -200.533124931 -200.533124931 Force two-norm initial, final = 0.418544 2.99275e-11 Force max component initial, final = 0.372538 2.19588e-11 Final line search alpha, max atom move = 1 2.19588e-11 Iterations, force evaluations = 1214 2426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.943 | 11.943 | 11.943 | 0.0 | 92.11 Neigh | 0.28626 | 0.28626 | 0.28626 | 0.0 | 2.21 Comm | 0.18444 | 0.18444 | 0.18444 | 0.0 | 1.42 Output | 0.00072503 | 0.00072503 | 0.00072503 | 0.0 | 0.01 Modify | 0.0025737 | 0.0025737 | 0.0025737 | 0.0 | 0.02 Other | | 0.5486 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74874 ave 74874 max 74874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74874 Ave neighs/atom = 645.466 Neighbor list builds = 104 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1646637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1646637 -200.57413 -200.57413 -13.518096 32.477143 1.9521582 -74.98359 -200.57413 0 1646700 -200.575 -200.575 3.5873873 4.194283 7.5158131 -0.94793419 -200.575 0 1646800 -200.57503 -200.57503 -0.077825166 -0.13184079 0.055327294 -0.15696201 -200.57503 0 1646900 -200.57503 -200.57503 0.0061393465 -0.0020297669 0.0044056904 0.016042116 -200.57503 0 1647000 -200.57503 -200.57503 0.0012481645 0.015037614 -0.010182446 -0.0011106736 -200.57503 0 1647100 -200.57503 -200.57503 -7.7860331e-06 -9.3263689e-05 -0.0001021221 0.00017202769 -200.57503 0 1647200 -200.57503 -200.57503 -1.030556e-07 6.8553739e-09 -9.4816155e-07 6.3213939e-07 -200.57503 0 1647300 -200.57503 -200.57503 1.6028588e-08 2.595512e-08 1.52736e-09 2.0603285e-08 -200.57503 0 1647400 -200.57503 -200.57503 5.3336418e-09 -2.726164e-09 6.3516199e-09 1.2375469e-08 -200.57503 0 1647437 -200.57503 -200.57503 -3.4099535e-10 6.5847184e-10 1.3982986e-09 -3.0797565e-09 -200.57503 0 Loop time of 8.60028 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 = -200.574126471 -200.575030922 -200.575030922 Force two-norm initial, final = 0.336457 1.75534e-11 Force max component initial, final = 0.30375 1.24779e-11 Final line search alpha, max atom move = 1 1.24779e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8957 | 7.8957 | 7.8957 | 0.0 | 91.81 Neigh | 0.25513 | 0.25513 | 0.25513 | 0.0 | 2.97 Comm | 0.12157 | 0.12157 | 0.12157 | 0.0 | 1.41 Output | 0.0004847 | 0.0004847 | 0.0004847 | 0.0 | 0.01 Modify | 0.0016899 | 0.0016899 | 0.0016899 | 0.0 | 0.02 Other | | 0.3257 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74894 ave 74894 max 74894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74894 Ave neighs/atom = 645.638 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 : 1647437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1647437 -200.60381 -200.60381 -9.3978982 18.140204 5.8943414 -52.22824 -200.60381 0 1647500 -200.60424 -200.60424 -0.72248785 -0.68260682 -1.862855 0.37799825 -200.60424 0 1647600 -200.60425 -200.60425 -0.025201961 0.16807051 -0.26106337 0.017386981 -200.60425 0 1647700 -200.60425 -200.60425 0.23842784 0.35583503 0.44738083 -0.087932338 -200.60425 0 1647800 -200.60425 -200.60425 0.0015854086 -0.0074320586 -0.013364987 0.025553272 -200.60425 0 1647900 -200.60425 -200.60425 0.0018795964 0.0013880469 0.00045491727 0.003795825 -200.60425 0 1647931 -200.60425 -200.60425 -0.0023716426 -0.0024040754 -0.0034635424 -0.0012473099 -200.60425 0 Loop time of 5.34211 on 1 procs for 494 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.60380583 -200.604252904 -200.604252904 Force two-norm initial, final = 0.229103 1.92057e-05 Force max component initial, final = 0.211544 1.40275e-05 Final line search alpha, max atom move = 1 1.40275e-05 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.786 | 4.786 | 4.786 | 0.0 | 89.59 Neigh | 0.24397 | 0.24397 | 0.24397 | 0.0 | 4.57 Comm | 0.10538 | 0.10538 | 0.10538 | 0.0 | 1.97 Output | 0.00031209 | 0.00031209 | 0.00031209 | 0.0 | 0.01 Modify | 0.0010426 | 0.0010426 | 0.0010426 | 0.0 | 0.02 Other | | 0.2054 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74866 ave 74866 max 74866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74866 Ave neighs/atom = 645.397 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1647931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1647931 -200.61825 -200.61825 -4.479922 1.5724528 10.0976 -25.109819 -200.61825 0 1648000 -200.61835 -200.61835 -1.702614 -0.97933436 -0.81153302 -3.3169747 -200.61835 0 1648100 -200.61836 -200.61836 0.49160456 1.3302766 0.63314939 -0.48861234 -200.61836 0 1648200 -200.61836 -200.61836 0.20398093 -0.48016846 0.28813386 0.8039774 -200.61836 0 1648300 -200.61836 -200.61836 -0.15054827 -0.18466774 -0.32981658 0.062839501 -200.61836 0 1648400 -200.61836 -200.61836 0.17723888 0.19349261 0.1471729 0.19105114 -200.61836 0 1648500 -200.61836 -200.61836 -0.0031564675 -0.051207259 0.045812303 -0.0040744469 -200.61836 0 1648600 -200.61836 -200.61836 -0.00049728402 0.011910238 -0.016502915 0.003100825 -200.61836 0 1648700 -200.61836 -200.61836 -0.0057904549 -0.014849941 0.0062751951 -0.008796619 -200.61836 0 1648800 -200.61836 -200.61836 -0.0079600934 -0.017510003 -0.00095233819 -0.0054179393 -200.61836 0 1648900 -200.61836 -200.61836 -0.0001134926 -0.00015867217 -0.00015544525 -2.6360388e-05 -200.61836 0 1649000 -200.61836 -200.61836 -1.3003623e-05 -9.076072e-06 -1.2927544e-05 -1.7007255e-05 -200.61836 0 1649100 -200.61836 -200.61836 -2.7767698e-05 -3.0379386e-05 -4.9579133e-05 -3.3445748e-06 -200.61836 0 1649200 -200.61836 -200.61836 1.5845598e-07 4.0380138e-07 -5.431004e-07 6.1466695e-07 -200.61836 0 1649300 -200.61836 -200.61836 3.131295e-06 8.7850124e-06 -5.3933297e-06 6.0022023e-06 -200.61836 0 1649400 -200.61836 -200.61836 8.1493945e-08 1.9703729e-07 1.3414119e-07 -8.6696644e-08 -200.61836 0 1649500 -200.61836 -200.61836 2.4455072e-08 3.1676874e-08 6.6215659e-09 3.5066778e-08 -200.61836 0 1649600 -200.61836 -200.61836 -1.5272097e-09 -3.6813917e-09 -1.417206e-09 5.1696858e-10 -200.61836 0 1649664 -200.61836 -200.61836 -8.0013244e-10 -6.5670494e-10 -1.6559375e-09 -8.7754861e-11 -200.61836 0 Loop time of 18.4795 on 1 procs for 1733 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.618247351 -200.618358986 -200.618358986 Force two-norm initial, final = 0.11181 8.88591e-12 Force max component initial, final = 0.101695 6.706e-12 Final line search alpha, max atom move = 1 6.706e-12 Iterations, force evaluations = 1733 3464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.025 | 17.025 | 17.025 | 0.0 | 92.13 Neigh | 0.41263 | 0.41263 | 0.41263 | 0.0 | 2.23 Comm | 0.28468 | 0.28468 | 0.28468 | 0.0 | 1.54 Output | 0.0010588 | 0.0010588 | 0.0010588 | 0.0 | 0.01 Modify | 0.0036402 | 0.0036402 | 0.0036402 | 0.0 | 0.02 Other | | 0.7527 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74834 ave 74834 max 74834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74834 Ave neighs/atom = 645.121 Neighbor list builds = 140 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 : 1649664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1649664 -200.61645 -200.61645 0.42499724 -16.321526 14.087308 3.5092088 -200.61645 0 1649700 -200.61647 -200.61647 0.29566397 1.1495176 -0.36143399 0.098908331 -200.61647 0 1649800 -200.61647 -200.61647 0.06964372 0.019713042 -0.050041978 0.2392601 -200.61647 0 1649900 -200.61647 -200.61647 0.04091023 -0.023181342 0.12137635 0.024535682 -200.61647 0 1650000 -200.61647 -200.61647 0.012799415 -0.064771338 -0.070927412 0.17409699 -200.61647 0 1650100 -200.61647 -200.61647 -0.0022560736 -0.012137448 -0.0004207017 0.005789929 -200.61647 0 1650200 -200.61647 -200.61647 -0.0017483689 0.0037419647 -0.00035026605 -0.0086368053 -200.61647 0 1650300 -200.61647 -200.61647 0.0040543982 0.0038971669 0.0045938963 0.0036721313 -200.61647 0 1650370 -200.61647 -200.61647 -3.3017112e-07 3.3281213e-05 -2.9763951e-05 -4.507775e-06 -200.61647 0 Loop time of 7.3923 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.61645262 -200.616471105 -200.616471105 Force two-norm initial, final = 0.0887503 1.04469e-06 Force max component initial, final = 0.0660997 2.44212e-07 Final line search alpha, max atom move = 0.5 1.22106e-07 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9174 | 6.9174 | 6.9174 | 0.0 | 93.58 Neigh | 0.039865 | 0.039865 | 0.039865 | 0.0 | 0.54 Comm | 0.13419 | 0.13419 | 0.13419 | 0.0 | 1.82 Output | 0.00043607 | 0.00043607 | 0.00043607 | 0.0 | 0.01 Modify | 0.0015168 | 0.0015168 | 0.0015168 | 0.0 | 0.02 Other | | 0.2989 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74914 ave 74914 max 74914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74914 Ave neighs/atom = 645.81 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 : 1650370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1650370 -200.59932 -200.59932 5.3779558 -32.093902 17.509439 30.718331 -200.59932 0 1650400 -200.59948 -200.59948 -0.46906173 0.36176813 -1.7540827 -0.01487063 -200.59948 0 1650500 -200.5995 -200.5995 0.1621866 0.1862284 -0.11726057 0.41759197 -200.5995 0 1650600 -200.5995 -200.5995 0.045972408 0.064451499 -0.089651609 0.16311733 -200.5995 0 1650700 -200.5995 -200.5995 0.16143537 0.11121389 0.25123541 0.12185681 -200.5995 0 1650800 -200.5995 -200.5995 -0.055164967 -0.027102509 -0.080116563 -0.058275829 -200.5995 0 1650900 -200.5995 -200.5995 -0.028814828 -0.046458187 -0.024288564 -0.015697732 -200.5995 0 1651000 -200.5995 -200.5995 -0.022330663 -0.019209018 -0.029458387 -0.018324583 -200.5995 0 1651100 -200.5995 -200.5995 0.0031395557 0.0058801595 -0.00092488182 0.0044633895 -200.5995 0 1651153 -200.5995 -200.5995 -0.0029673986 -0.0075514964 0.0014099507 -0.0027606502 -200.5995 0 Loop time of 8.28346 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 = -200.599323183 -200.599500766 -200.599500766 Force two-norm initial, final = 0.195077 4.6173e-05 Force max component initial, final = 0.129976 3.05903e-05 Final line search alpha, max atom move = 1 3.05903e-05 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6793 | 7.6793 | 7.6793 | 0.0 | 92.71 Neigh | 0.098697 | 0.098697 | 0.098697 | 0.0 | 1.19 Comm | 0.13769 | 0.13769 | 0.13769 | 0.0 | 1.66 Output | 0.00048041 | 0.00048041 | 0.00048041 | 0.0 | 0.01 Modify | 0.0016515 | 0.0016515 | 0.0016515 | 0.0 | 0.02 Other | | 0.3656 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74866 ave 74866 max 74866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74866 Ave neighs/atom = 645.397 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1651153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1651153 -200.56942 -200.56942 9.9298037 -45.349948 20.438035 54.701324 -200.56942 0 1651200 -200.56989 -200.56989 3.9941155 2.9552473 2.7217583 6.305341 -200.56989 0 1651300 -200.56992 -200.56992 -0.049727461 0.0058572642 -0.09221473 -0.062824916 -200.56992 0 1651400 -200.56992 -200.56992 -0.027126489 -0.089603116 0.034958591 -0.026734942 -200.56992 0 1651500 -200.56992 -200.56992 0.0083215983 -0.0046205035 0.05832648 -0.028741182 -200.56992 0 1651600 -200.56992 -200.56992 2.3988021e-05 -0.0025414063 -0.0012813111 0.0038946815 -200.56992 0 1651700 -200.56992 -200.56992 -2.7200629e-07 -3.3272065e-07 -4.4944423e-07 -3.3853995e-08 -200.56992 0 1651779 -200.56992 -200.56992 -5.3632844e-08 -1.2306017e-07 2.5449475e-08 -6.3287831e-08 -200.56992 0 Loop time of 6.70339 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 = -200.569424197 -200.569921217 -200.569921217 Force two-norm initial, final = 0.302656 5.73988e-10 Force max component initial, final = 0.221544 4.98587e-10 Final line search alpha, max atom move = 1 4.98587e-10 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2416 | 6.2416 | 6.2416 | 0.0 | 93.11 Neigh | 0.11793 | 0.11793 | 0.11793 | 0.0 | 1.76 Comm | 0.099145 | 0.099145 | 0.099145 | 0.0 | 1.48 Output | 0.00035906 | 0.00035906 | 0.00035906 | 0.0 | 0.01 Modify | 0.0013301 | 0.0013301 | 0.0013301 | 0.0 | 0.02 Other | | 0.243 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74746 ave 74746 max 74746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74746 Ave neighs/atom = 644.362 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 : 1651779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1651779 -200.5304 -200.5304 13.006084 -54.809588 21.951036 71.876804 -200.5304 0 1651800 -200.53112 -200.53112 -4.1424893 -6.2097796 -5.2225004 -0.99518786 -200.53112 0 1651900 -200.53122 -200.53122 -0.87078041 0.37165693 -1.3690286 -1.6149695 -200.53122 0 1652000 -200.53123 -200.53123 -0.27373085 0.11350537 -0.45075979 -0.48393813 -200.53123 0 1652100 -200.53123 -200.53123 0.51934819 0.93200807 0.26625214 0.35978438 -200.53123 0 1652200 -200.53123 -200.53123 0.045504547 0.056530664 0.061337811 0.018645166 -200.53123 0 1652300 -200.53123 -200.53123 0.013710569 0.011020118 0.024742694 0.0053688938 -200.53123 0 1652400 -200.53123 -200.53123 -0.00010098519 0.00016544038 -0.0061712996 0.0057029037 -200.53123 0 1652500 -200.53123 -200.53123 -0.00015835235 -0.00095101776 -0.001103751 0.0015797117 -200.53123 0 1652539 -200.53123 -200.53123 -0.00017188222 -3.4442884e-05 -3.8625749e-05 -0.00044257802 -200.53123 0 Loop time of 8.24498 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 = -200.530404757 -200.531230588 -200.531230588 Force two-norm initial, final = 0.381124 1.81013e-06 Force max component initial, final = 0.291131 1.79235e-06 Final line search alpha, max atom move = 1 1.79235e-06 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.489 | 7.489 | 7.489 | 0.0 | 90.83 Neigh | 0.3389 | 0.3389 | 0.3389 | 0.0 | 4.11 Comm | 0.12415 | 0.12415 | 0.12415 | 0.0 | 1.51 Output | 0.0004797 | 0.0004797 | 0.0004797 | 0.0 | 0.01 Modify | 0.0016165 | 0.0016165 | 0.0016165 | 0.0 | 0.02 Other | | 0.2908 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74726 ave 74726 max 74726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74726 Ave neighs/atom = 644.19 Neighbor list builds = 102 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1652539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1652539 -200.48632 -200.48632 14.900805 -59.779552 22.089518 82.392449 -200.48632 0 1652600 -200.48733 -200.48733 -1.1617996 -0.35693771 -3.0417745 -0.086686523 -200.48733 0 1652700 -200.48735 -200.48735 -0.17163737 -0.41446272 -3.6432618 3.5428125 -200.48735 0 1652800 -200.48736 -200.48736 -0.26159452 0.045625175 -0.022330972 -0.80807777 -200.48736 0 1652900 -200.48736 -200.48736 -0.060190417 -0.00626315 -0.021914184 -0.15239392 -200.48736 0 1653000 -200.48736 -200.48736 0.0039714215 0.20078722 -0.19398338 0.0051104313 -200.48736 0 1653100 -200.48736 -200.48736 -0.016112888 0.052002553 -0.02883309 -0.071508127 -200.48736 0 1653200 -200.48736 -200.48736 -0.0064827407 0.019628776 0.012854124 -0.051931122 -200.48736 0 1653300 -200.48736 -200.48736 0.070458727 0.012854003 0.059654319 0.13886786 -200.48736 0 1653400 -200.48736 -200.48736 -0.00012763628 0.00081656978 0.00034949804 -0.0015489767 -200.48736 0 1653500 -200.48736 -200.48736 0.0064690816 0.0025526508 -0.0011708214 0.018025416 -200.48736 0 1653600 -200.48736 -200.48736 0.0015750655 0.0014430548 0.0017532323 0.0015289094 -200.48736 0 1653617 -200.48736 -200.48736 -5.6298806e-06 -0.00012214253 -0.00022709378 0.00033234668 -200.48736 0 Loop time of 11.5148 on 1 procs for 1078 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.486317061 -200.487363817 -200.487363817 Force two-norm initial, final = 0.426993 2.07265e-06 Force max component initial, final = 0.333764 1.34608e-06 Final line search alpha, max atom move = 1 1.34608e-06 Iterations, force evaluations = 1078 2156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.488 | 10.488 | 10.488 | 0.0 | 91.08 Neigh | 0.2664 | 0.2664 | 0.2664 | 0.0 | 2.31 Comm | 0.19703 | 0.19703 | 0.19703 | 0.0 | 1.71 Output | 0.00064802 | 0.00064802 | 0.00064802 | 0.0 | 0.01 Modify | 0.002279 | 0.002279 | 0.002279 | 0.0 | 0.02 Other | | 0.5609 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74718 ave 74718 max 74718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74718 Ave neighs/atom = 644.121 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 : 1653617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1653617 -200.44105 -200.44105 15.342227 -60.37906 21.082435 85.323306 -200.44105 0 1653700 -200.44214 -200.44214 1.3168441 3.5223724 0.48450665 -0.05634682 -200.44214 0 1653800 -200.44215 -200.44215 0.12294334 0.71568695 0.12354092 -0.47039785 -200.44215 0 1653900 -200.44215 -200.44215 -0.13039479 -0.030818578 0.031575857 -0.39194165 -200.44215 0 1654000 -200.44215 -200.44215 0.044959056 0.030755439 -0.059551148 0.16367288 -200.44215 0 1654100 -200.44215 -200.44215 0.0084554134 0.0078730016 0.0087688567 0.008724382 -200.44215 0 1654200 -200.44215 -200.44215 0.00084246139 4.4260728e-05 -0.00012200002 0.0026051235 -200.44215 0 1654247 -200.44215 -200.44215 0.0031542977 0.0010008998 0.0034138288 0.0050481645 -200.44215 0 Loop time of 6.7633 on 1 procs for 630 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.44104955 -200.442147607 -200.442147607 Force two-norm initial, final = 0.437258 2.5032e-05 Force max component initial, final = 0.345684 2.0449e-05 Final line search alpha, max atom move = 1 2.0449e-05 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2102 | 6.2102 | 6.2102 | 0.0 | 91.82 Neigh | 0.1631 | 0.1631 | 0.1631 | 0.0 | 2.41 Comm | 0.10924 | 0.10924 | 0.10924 | 0.0 | 1.62 Output | 0.00036311 | 0.00036311 | 0.00036311 | 0.0 | 0.01 Modify | 0.0013394 | 0.0013394 | 0.0013394 | 0.0 | 0.02 Other | | 0.2791 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74718 ave 74718 max 74718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74718 Ave neighs/atom = 644.121 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 : 1654247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1654247 -200.39796 -200.39796 14.825536 -56.962762 19.193591 82.245778 -200.39796 0 1654300 -200.39888 -200.39888 -4.3677845 -3.1458917 -1.5383809 -8.419081 -200.39888 0 1654400 -200.39895 -200.39895 -0.40151518 -1.1248721 0.3433319 -0.42300536 -200.39895 0 1654500 -200.39896 -200.39896 -0.13817172 -0.31320634 0.15489269 -0.25620151 -200.39896 0 1654600 -200.39896 -200.39896 -0.050425582 -0.28386053 0.031866453 0.10071733 -200.39896 0 1654700 -200.39896 -200.39896 -0.0034191972 0.00020317919 0.0049278737 -0.015388645 -200.39896 0 1654800 -200.39896 -200.39896 0.034494709 0.059488283 -0.012264168 0.056260012 -200.39896 0 1654900 -200.39896 -200.39896 0.0065630258 -0.018589671 0.0065196737 0.031759075 -200.39896 0 1655000 -200.39896 -200.39896 -0.0023951015 -0.0031731535 -0.0031268591 -0.00088529191 -200.39896 0 1655100 -200.39896 -200.39896 -0.0026399589 -0.0049658501 -0.0038531232 0.00089909658 -200.39896 0 1655200 -200.39896 -200.39896 -0.0022484884 -0.0050503147 -0.0045136464 0.0028184959 -200.39896 0 1655300 -200.39896 -200.39896 -0.00026283444 -0.00043919185 -0.00064332265 0.00029401116 -200.39896 0 1655345 -200.39896 -200.39896 0.00021450129 -0.0022636435 0.00089595185 0.0020111955 -200.39896 0 Loop time of 11.7005 on 1 procs for 1098 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.397962253 -200.398957852 -200.398957852 Force two-norm initial, final = 0.417805 1.31221e-05 Force max component initial, final = 0.333264 9.17646e-06 Final line search alpha, max atom move = 1 9.17646e-06 Iterations, force evaluations = 1098 2195 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.807 | 10.807 | 10.807 | 0.0 | 92.36 Neigh | 0.26466 | 0.26466 | 0.26466 | 0.0 | 2.26 Comm | 0.18303 | 0.18303 | 0.18303 | 0.0 | 1.56 Output | 0.00069499 | 0.00069499 | 0.00069499 | 0.0 | 0.01 Modify | 0.0023043 | 0.0023043 | 0.0023043 | 0.0 | 0.02 Other | | 0.4427 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74686 ave 74686 max 74686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74686 Ave neighs/atom = 643.845 Neighbor list builds = 94 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 : 1655345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1655345 -200.35981 -200.35981 13.125747 -50.203014 16.530254 73.050001 -200.35981 0 1655400 -200.36053 -200.36053 -0.072684276 1.2242001 -4.4593042 3.0170513 -200.36053 0 1655500 -200.36058 -200.36058 0.74758905 1.5585805 -0.56138815 1.2455748 -200.36058 0 1655600 -200.36059 -200.36059 -0.078890728 -0.074257559 -0.025836781 -0.13657784 -200.36059 0 1655700 -200.36059 -200.36059 -0.041139295 -0.043538845 -0.0046968373 -0.075182203 -200.36059 0 1655800 -200.36059 -200.36059 0.0073356554 0.017470831 0.0016288874 0.0029072476 -200.36059 0 1655900 -200.36059 -200.36059 0.0014343698 -0.0078308437 0.022627907 -0.010493954 -200.36059 0 1656000 -200.36059 -200.36059 0.0085610453 0.0079345203 0.0052152134 0.012533402 -200.36059 0 1656081 -200.36059 -200.36059 4.4818621e-06 -0.00029055062 0.00028653199 1.7464218e-05 -200.36059 0 Loop time of 7.8835 on 1 procs for 736 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.359807778 -200.360586608 -200.360586608 Force two-norm initial, final = 0.36989 4.30835e-06 Force max component initial, final = 0.296045 1.17795e-06 Final line search alpha, max atom move = 0.5 5.88973e-07 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3398 | 7.3398 | 7.3398 | 0.0 | 93.10 Neigh | 0.13745 | 0.13745 | 0.13745 | 0.0 | 1.74 Comm | 0.12861 | 0.12861 | 0.12861 | 0.0 | 1.63 Output | 0.00041318 | 0.00041318 | 0.00041318 | 0.0 | 0.01 Modify | 0.0097563 | 0.0097563 | 0.0097563 | 0.0 | 0.12 Other | | 0.2675 | | | 3.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74586 ave 74586 max 74586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74586 Ave neighs/atom = 642.983 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 : 1656081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1656081 -200.32868 -200.32868 10.856125 -40.934798 12.930031 60.573143 -200.32868 0 1656100 -200.32912 -200.32912 0.73399883 -1.4643469 1.6706056 1.9957378 -200.32912 0 1656200 -200.3292 -200.3292 0.16928099 -0.3644506 0.87970537 -0.007411786 -200.3292 0 1656300 -200.3292 -200.3292 0.24759187 0.11719852 -0.23966925 0.86524634 -200.3292 0 1656400 -200.3292 -200.3292 0.068960915 0.1824376 0.026451118 -0.0020059731 -200.3292 0 1656500 -200.3292 -200.3292 -0.011098633 0.10797913 -0.040554253 -0.10072078 -200.3292 0 1656600 -200.3292 -200.3292 0.015244783 0.04965051 0.0082208342 -0.012136996 -200.3292 0 1656700 -200.3292 -200.3292 -0.017515333 -0.056831067 -0.013531078 0.017816145 -200.3292 0 1656800 -200.3292 -200.3292 0.010896112 0.012913347 0.012568452 0.007206538 -200.3292 0 1656900 -200.3292 -200.3292 0.029679786 0.012520278 0.087108004 -0.010588925 -200.3292 0 1657000 -200.3292 -200.3292 -5.9141625e-06 -0.00051440462 0.00015457821 0.00034208393 -200.3292 0 1657100 -200.3292 -200.3292 0.00019964228 0.00021861884 0.00024571383 0.00013459418 -200.3292 0 1657170 -200.3292 -200.3292 1.1333019e-06 1.5357709e-06 7.4974235e-07 1.1143924e-06 -200.3292 0 Loop time of 11.68 on 1 procs for 1089 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.328682448 -200.329202852 -200.329202852 Force two-norm initial, final = 0.304549 2.59385e-08 Force max component initial, final = 0.245509 6.43531e-09 Final line search alpha, max atom move = 0.5 3.21765e-09 Iterations, force evaluations = 1089 2178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.743 | 10.743 | 10.743 | 0.0 | 91.98 Neigh | 0.29819 | 0.29819 | 0.29819 | 0.0 | 2.55 Comm | 0.16967 | 0.16967 | 0.16967 | 0.0 | 1.45 Output | 0.00065589 | 0.00065589 | 0.00065589 | 0.0 | 0.01 Modify | 0.010567 | 0.010567 | 0.010567 | 0.0 | 0.09 Other | | 0.4574 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74522 ave 74522 max 74522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74522 Ave neighs/atom = 642.431 Neighbor list builds = 90 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1657170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1657170 -200.30609 -200.30609 7.977864 -29.242763 9.2514463 43.924909 -200.30609 0 1657200 -200.30635 -200.30635 -1.2389626 -1.9520098 0.26282145 -2.0276995 -200.30635 0 1657300 -200.30636 -200.30636 0.14718486 0.16356366 0.11819533 0.1597956 -200.30636 0 1657400 -200.30636 -200.30636 -0.0035850913 -0.030386381 -0.028997412 0.048628519 -200.30636 0 1657500 -200.30636 -200.30636 0.12398749 0.23398297 0.15309391 -0.015114394 -200.30636 0 1657600 -200.30636 -200.30636 -0.015880096 -0.018912018 0.021149868 -0.049878138 -200.30636 0 1657700 -200.30636 -200.30636 0.008819767 -0.013835078 0.0156149 0.024679479 -200.30636 0 1657800 -200.30636 -200.30636 -0.042144254 -0.049497961 -0.03117476 -0.045760042 -200.30636 0 1657900 -200.30636 -200.30636 0.0014105354 0.0040247303 -0.0076621675 0.0078690433 -200.30636 0 1658000 -200.30636 -200.30636 -0.00010269633 0.0012883098 -0.017925729 0.01632933 -200.30636 0 1658100 -200.30636 -200.30636 -0.0015844938 0.0022785723 -0.0023497627 -0.0046822911 -200.30636 0 1658200 -200.30636 -200.30636 0.0022273355 0.0012739322 0.0030814167 0.0023266577 -200.30636 0 1658300 -200.30636 -200.30636 -0.0017460451 -0.0022380977 -0.0026022866 -0.00039775113 -200.30636 0 1658324 -200.30636 -200.30636 0.00022285673 0.00062933148 0.0011435977 -0.0011043589 -200.30636 0 Loop time of 12.1586 on 1 procs for 1154 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.306088303 -200.306363719 -200.306363719 Force two-norm initial, final = 0.219838 1.24646e-05 Force max component initial, final = 0.178051 4.63567e-06 Final line search alpha, max atom move = 1 4.63567e-06 Iterations, force evaluations = 1154 2308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.414 | 11.414 | 11.414 | 0.0 | 93.87 Neigh | 0.10309 | 0.10309 | 0.10309 | 0.0 | 0.85 Comm | 0.17856 | 0.17856 | 0.17856 | 0.0 | 1.47 Output | 0.00071764 | 0.00071764 | 0.00071764 | 0.0 | 0.01 Modify | 0.0024273 | 0.0024273 | 0.0024273 | 0.0 | 0.02 Other | | 0.4602 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9574 ave 9574 max 9574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74738 ave 74738 max 74738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74738 Ave neighs/atom = 644.293 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1658324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1658324 -200.29302 -200.29302 4.403139 -17.147922 5.1469291 25.21041 -200.29302 0 1658400 -200.29311 -200.29311 -0.32917156 -0.035656167 0.30897696 -1.2608355 -200.29311 0 1658500 -200.29311 -200.29311 -0.30756667 -0.3945814 -0.9639058 0.43578718 -200.29311 0 1658600 -200.29312 -200.29312 0.11624949 0.097973303 -0.037252554 0.28802771 -200.29312 0 1658700 -200.29312 -200.29312 -0.22595547 -0.24076616 -0.2585615 -0.17853876 -200.29312 0 1658800 -200.29312 -200.29312 -0.01774034 -0.04434235 -0.035332785 0.026454115 -200.29312 0 1658900 -200.29312 -200.29312 -0.0048289186 -0.0095409881 2.562083e-05 -0.0049713886 -200.29312 0 1659000 -200.29312 -200.29312 -0.0014869257 -0.0042680421 -0.0039338191 0.0037410839 -200.29312 0 1659100 -200.29312 -200.29312 0.0022110565 0.00040662204 0.004371015 0.0018555325 -200.29312 0 1659200 -200.29312 -200.29312 0.0035399275 0.0044055831 0.0040639592 0.00215024 -200.29312 0 1659300 -200.29312 -200.29312 -6.9637842e-05 0.00068078014 -5.0825067e-05 -0.0008388686 -200.29312 0 1659386 -200.29312 -200.29312 3.2784176e-05 -4.1228887e-05 -4.9955416e-05 0.00018953683 -200.29312 0 Loop time of 11.1904 on 1 procs for 1062 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.293021306 -200.293115873 -200.293115873 Force two-norm initial, final = 0.126942 1.38864e-06 Force max component initial, final = 0.102199 7.68324e-07 Final line search alpha, max atom move = 1 7.68324e-07 Iterations, force evaluations = 1062 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.533 | 10.533 | 10.533 | 0.0 | 94.13 Neigh | 0.05491 | 0.05491 | 0.05491 | 0.0 | 0.49 Comm | 0.19107 | 0.19107 | 0.19107 | 0.0 | 1.71 Output | 0.00059295 | 0.00059295 | 0.00059295 | 0.0 | 0.01 Modify | 0.0022051 | 0.0022051 | 0.0022051 | 0.0 | 0.02 Other | | 0.4085 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9574 ave 9574 max 9574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74686 ave 74686 max 74686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74686 Ave neighs/atom = 643.845 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 : 1659386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1659386 -200.29002 -200.29002 0.85328831 -4.1948906 1.1404924 5.6142632 -200.29002 0 1659400 -200.29003 -200.29003 0.47982032 0.63698175 -0.31078792 1.1132671 -200.29003 0 1659500 -200.29003 -200.29003 -0.0095784835 0.013744667 -0.026961208 -0.015518909 -200.29003 0 1659600 -200.29003 -200.29003 0.031395355 0.048976195 -0.0044367242 0.049646593 -200.29003 0 1659700 -200.29003 -200.29003 -0.027311723 -0.01586967 -0.04352552 -0.022539979 -200.29003 0 1659800 -200.29003 -200.29003 0.0077518988 0.002198416 0.007025406 0.014031874 -200.29003 0 1659900 -200.29003 -200.29003 0.013529796 0.01803526 0.013496552 0.0090575764 -200.29003 0 1660000 -200.29003 -200.29003 -0.036469823 -0.034878766 -0.046444145 -0.028086559 -200.29003 0 1660100 -200.29003 -200.29003 0.00018275811 0.0051423198 -0.0024817685 -0.002112277 -200.29003 0 1660200 -200.29003 -200.29003 5.213215e-05 3.8004938e-05 0.00011882418 -4.3266829e-07 -200.29003 0 1660300 -200.29003 -200.29003 -6.1490558e-07 5.9201218e-07 -5.721807e-06 3.2850781e-06 -200.29003 0 1660326 -200.29003 -200.29003 2.510597e-07 -1.3046266e-06 3.0316149e-06 -9.7380916e-07 -200.29003 0 Loop time of 9.81341 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 = -200.290018541 -200.290027404 -200.290027404 Force two-norm initial, final = 0.0294587 2.02543e-08 Force max component initial, final = 0.0227604 1.22903e-08 Final line search alpha, max atom move = 1 1.22903e-08 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.185 | 9.185 | 9.185 | 0.0 | 93.60 Neigh | 0.019883 | 0.019883 | 0.019883 | 0.0 | 0.20 Comm | 0.16709 | 0.16709 | 0.16709 | 0.0 | 1.70 Output | 0.0006218 | 0.0006218 | 0.0006218 | 0.0 | 0.01 Modify | 0.0020232 | 0.0020232 | 0.0020232 | 0.0 | 0.02 Other | | 0.4388 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9574 ave 9574 max 9574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74738 ave 74738 max 74738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74738 Ave neighs/atom = 644.293 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 : 1660326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1660326 -200.29719 -200.29719 -2.4331191 9.1478564 -2.9708918 -13.476322 -200.29719 0 1660400 -200.29721 -200.29721 -0.12223809 -0.19807262 -0.41320788 0.24456622 -200.29721 0 1660500 -200.29722 -200.29722 0.0043987523 -0.20706932 0.063569708 0.15669587 -200.29722 0 1660600 -200.29722 -200.29722 -0.095784459 0.014317775 -0.18946675 -0.1122044 -200.29722 0 1660700 -200.29722 -200.29722 -0.018761802 -0.040582736 0.0089408308 -0.024643501 -200.29722 0 1660800 -200.29722 -200.29722 0.0065319996 -0.0042607108 -0.0046472984 0.028504008 -200.29722 0 1660900 -200.29722 -200.29722 0.020571836 0.044425359 0.041332881 -0.024042733 -200.29722 0 1661000 -200.29722 -200.29722 -0.014634433 -0.020890545 0.017574746 -0.040587499 -200.29722 0 1661100 -200.29722 -200.29722 0.0023509959 0.001426383 0.008533095 -0.0029064905 -200.29722 0 1661200 -200.29722 -200.29722 0.00089697897 0.0012447676 0.0013871911 5.8978169e-05 -200.29722 0 1661300 -200.29722 -200.29722 0.0001246745 0.0003164037 0.00017914776 -0.00012152796 -200.29722 0 1661383 -200.29722 -200.29722 -1.1759098e-08 -3.3469178e-07 2.1136734e-07 8.8047146e-08 -200.29722 0 Loop time of 11.0527 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.29718582 -200.297216117 -200.297216117 Force two-norm initial, final = 0.0680681 1.0251e-07 Force max component initial, final = 0.0546341 1.98527e-08 Final line search alpha, max atom move = 0.5 9.92633e-09 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.4 | 10.4 | 10.4 | 0.0 | 94.09 Neigh | 0.0077868 | 0.0077868 | 0.0077868 | 0.0 | 0.07 Comm | 0.15433 | 0.15433 | 0.15433 | 0.0 | 1.40 Output | 0.0006063 | 0.0006063 | 0.0006063 | 0.0 | 0.01 Modify | 0.0022533 | 0.0022533 | 0.0022533 | 0.0 | 0.02 Other | | 0.4882 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74718 ave 74718 max 74718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74718 Ave neighs/atom = 644.121 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1661383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1661383 -200.31423 -200.31423 -6.1746429 21.469767 -6.8673219 -33.126373 -200.31423 0 1661400 -200.31436 -200.31436 3.9294287 1.1186073 2.8590792 7.8105994 -200.31436 0 1661500 -200.31438 -200.31438 0.77638347 0.41638341 1.0272682 0.88549882 -200.31438 0 1661600 -200.31438 -200.31438 -0.062650302 0.037834295 -0.51319993 0.28741473 -200.31438 0 1661700 -200.31438 -200.31438 -0.064691378 0.024412876 -0.088275783 -0.13021123 -200.31438 0 1661800 -200.31438 -200.31438 -0.0032401834 -0.014129913 0.012217154 -0.0078077908 -200.31438 0 1661900 -200.31438 -200.31438 0.0084903113 -0.0020838928 0.031162002 -0.0036071753 -200.31438 0 1662000 -200.31438 -200.31438 -0.00048567898 -0.0012649716 -0.00098774254 0.00079567714 -200.31438 0 1662100 -200.31438 -200.31438 -1.5550858e-05 -1.6650824e-05 -1.744182e-05 -1.255993e-05 -200.31438 0 1662148 -200.31438 -200.31438 8.7158866e-07 8.8993364e-07 8.3473609e-07 8.9009624e-07 -200.31438 0 Loop time of 8.12842 on 1 procs for 765 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.314227486 -200.314383488 -200.314383488 Force two-norm initial, final = 0.164402 2.33731e-08 Force max component initial, final = 0.134294 5.14154e-09 Final line search alpha, max atom move = 0.5 2.57077e-09 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4536 | 7.4536 | 7.4536 | 0.0 | 91.70 Neigh | 0.1588 | 0.1588 | 0.1588 | 0.0 | 1.95 Comm | 0.11217 | 0.11217 | 0.11217 | 0.0 | 1.38 Output | 0.00047565 | 0.00047565 | 0.00047565 | 0.0 | 0.01 Modify | 0.0016527 | 0.0016527 | 0.0016527 | 0.0 | 0.02 Other | | 0.4017 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74690 ave 74690 max 74690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74690 Ave neighs/atom = 643.879 Neighbor list builds = 44 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1662148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1662148 -200.34043 -200.34043 -8.9398488 33.290574 -10.572467 -49.537653 -200.34043 0 1662200 -200.34077 -200.34077 2.6066192 4.6750159 1.5448005 1.6000411 -200.34077 0 1662300 -200.34078 -200.34078 0.12050358 0.34646426 0.16357518 -0.1485287 -200.34078 0 1662400 -200.34079 -200.34079 -0.089880323 -0.028889198 -0.017301507 -0.22345026 -200.34079 0 1662500 -200.34079 -200.34079 0.025775831 0.0044108885 0.027438649 0.045477955 -200.34079 0 1662600 -200.34079 -200.34079 0.0082790546 -0.015669843 0.027077929 0.013429078 -200.34079 0 1662700 -200.34079 -200.34079 -0.0073949452 -0.0079984426 -0.0087646208 -0.0054217723 -200.34079 0 1662800 -200.34079 -200.34079 -0.002472107 -0.00017266561 -0.00099037927 -0.006253276 -200.34079 0 1662900 -200.34079 -200.34079 -1.1224334e-06 -6.7197598e-05 -5.5515697e-05 0.00011934599 -200.34079 0 1662967 -200.34079 -200.34079 -2.6343442e-06 9.025472e-07 -6.3440312e-06 -2.4615485e-06 -200.34079 0 Loop time of 8.7546 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 = -200.340426105 -200.340785573 -200.340785573 Force two-norm initial, final = 0.248696 2.86358e-08 Force max component initial, final = 0.200812 2.57166e-08 Final line search alpha, max atom move = 1 2.57166e-08 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0829 | 8.0829 | 8.0829 | 0.0 | 92.33 Neigh | 0.15312 | 0.15312 | 0.15312 | 0.0 | 1.75 Comm | 0.16091 | 0.16091 | 0.16091 | 0.0 | 1.84 Output | 0.0004766 | 0.0004766 | 0.0004766 | 0.0 | 0.01 Modify | 0.0017278 | 0.0017278 | 0.0017278 | 0.0 | 0.02 Other | | 0.3554 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74518 ave 74518 max 74518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74518 Ave neighs/atom = 642.397 Neighbor list builds = 58 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1662967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1662967 -200.37458 -200.37458 -11.278788 43.559386 -13.579894 -63.815857 -200.37458 0 1663000 -200.37511 -200.37511 -0.61488564 0.17039595 -1.7318937 -0.28315918 -200.37511 0 1663100 -200.37518 -200.37518 -0.17938233 0.28130769 -1.64275 0.82329531 -200.37518 0 1663200 -200.37518 -200.37518 -0.17067081 -0.38288524 0.1666472 -0.29577438 -200.37518 0 1663300 -200.37518 -200.37518 -0.13284149 0.29565845 -0.36787379 -0.32630913 -200.37518 0 1663400 -200.37518 -200.37518 -0.028520722 -0.03810495 -0.031867257 -0.015589959 -200.37518 0 1663500 -200.37518 -200.37518 -0.052368851 -0.042815707 -0.04857715 -0.065713696 -200.37518 0 1663600 -200.37518 -200.37518 0.031173981 0.0063331618 0.0067169078 0.080471872 -200.37518 0 1663700 -200.37518 -200.37518 -0.010441799 -0.012721582 -0.0037963258 -0.014807489 -200.37518 0 1663800 -200.37518 -200.37518 0.003580476 0.0023438931 0.0015006585 0.0068968764 -200.37518 0 1663900 -200.37518 -200.37518 -0.00013246021 0.00093372323 0.00058643841 -0.0019175423 -200.37518 0 1664000 -200.37518 -200.37518 -0.00036385862 -0.0020717751 -0.0012552518 0.002235451 -200.37518 0 1664033 -200.37518 -200.37518 -5.7874654e-05 -0.0002652874 0.00046658427 -0.00037492083 -200.37518 0 Loop time of 11.412 on 1 procs for 1066 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.374577273 -200.375184041 -200.375184041 Force two-norm initial, final = 0.321832 8.25294e-06 Force max component initial, final = 0.258668 2.09286e-06 Final line search alpha, max atom move = 1 2.09286e-06 Iterations, force evaluations = 1066 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.497 | 10.497 | 10.497 | 0.0 | 91.98 Neigh | 0.23514 | 0.23514 | 0.23514 | 0.0 | 2.06 Comm | 0.17638 | 0.17638 | 0.17638 | 0.0 | 1.55 Output | 0.00068998 | 0.00068998 | 0.00068998 | 0.0 | 0.01 Modify | 0.010378 | 0.010378 | 0.010378 | 0.0 | 0.09 Other | | 0.4929 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74646 ave 74646 max 74646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74646 Ave neighs/atom = 643.5 Neighbor list builds = 92 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1664033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1664033 -200.41494 -200.41494 -13.556057 51.128308 -16.851059 -74.945418 -200.41494 0 1664100 -200.41576 -200.41576 -1.1918502 0.37790062 -1.6727427 -2.2807086 -200.41576 0 1664200 -200.41579 -200.41579 0.023020748 0.24401183 0.023631781 -0.19858137 -200.41579 0 1664300 -200.41579 -200.41579 -0.074765112 -0.14500551 -0.22665566 0.14736583 -200.41579 0 1664400 -200.41579 -200.41579 -0.0065110529 -0.033988779 -0.0002547005 0.014710321 -200.41579 0 1664500 -200.41579 -200.41579 -0.034534634 -0.055583563 -0.057199861 0.0091795213 -200.41579 0 1664600 -200.41579 -200.41579 0.010699374 0.0006264027 0.013200907 0.018270812 -200.41579 0 1664700 -200.41579 -200.41579 -2.7660941e-05 -0.010557242 -0.0020330176 0.012507277 -200.41579 0 1664800 -200.41579 -200.41579 0.0035145588 -0.0012246574 0.0058229092 0.0059454246 -200.41579 0 1664900 -200.41579 -200.41579 -0.00030856621 2.1638949e-05 -0.0004135327 -0.00053380489 -200.41579 0 1665000 -200.41579 -200.41579 -4.7293292e-05 -0.00021824138 -4.4725151e-05 0.00012108666 -200.41579 0 1665100 -200.41579 -200.41579 4.2422731e-06 9.2280473e-05 -8.2723263e-05 3.1696096e-06 -200.41579 0 1665200 -200.41579 -200.41579 9.6403298e-09 6.0883035e-08 2.1310746e-08 -5.3272792e-08 -200.41579 0 1665285 -200.41579 -200.41579 1.229792e-08 8.5985213e-09 2.2194052e-08 6.1011883e-09 -200.41579 0 Loop time of 13.3127 on 1 procs for 1252 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.414942709 -200.415790529 -200.415790529 Force two-norm initial, final = 0.378496 1.01731e-10 Force max component initial, final = 0.303747 8.99512e-11 Final line search alpha, max atom move = 1 8.99512e-11 Iterations, force evaluations = 1252 2504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.399 | 12.399 | 12.399 | 0.0 | 93.14 Neigh | 0.20863 | 0.20863 | 0.20863 | 0.0 | 1.57 Comm | 0.19389 | 0.19389 | 0.19389 | 0.0 | 1.46 Output | 0.00072742 | 0.00072742 | 0.00072742 | 0.0 | 0.01 Modify | 0.0026658 | 0.0026658 | 0.0026658 | 0.0 | 0.02 Other | | 0.5075 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74690 ave 74690 max 74690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74690 Ave neighs/atom = 643.879 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 : 1665285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1665285 -200.45917 -200.45917 -14.378299 56.465003 -18.835086 -80.764812 -200.45917 0 1665300 -200.45999 -200.45999 7.7136081 19.083128 1.8304849 2.2272116 -200.45999 0 1665400 -200.46014 -200.46014 -3.0374687 -3.5477839 -4.5486551 -1.0159672 -200.46014 0 1665500 -200.46017 -200.46017 0.5473974 0.1551095 0.12883154 1.3582512 -200.46017 0 1665600 -200.46017 -200.46017 -0.49823046 -0.24037737 -0.99590411 -0.2584099 -200.46017 0 1665700 -200.46018 -200.46018 -0.090920254 0.12915431 -0.169566 -0.23234907 -200.46018 0 1665800 -200.46018 -200.46018 -0.023035624 -0.11943304 0.0051011791 0.045224988 -200.46018 0 1665900 -200.46018 -200.46018 -0.033087209 -0.033583111 0.0082036638 -0.073882181 -200.46018 0 1666000 -200.46018 -200.46018 -0.00034539234 -0.0013264503 0.00022147106 6.8802263e-05 -200.46018 0 1666100 -200.46018 -200.46018 0.00013565285 0.00075666513 0.00097192995 -0.0013216365 -200.46018 0 1666177 -200.46018 -200.46018 7.4270577e-05 5.704679e-06 8.8085384e-05 0.00012902167 -200.46018 0 Loop time of 9.75202 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 = -200.459166191 -200.460179633 -200.460179633 Force two-norm initial, final = 0.411483 6.35273e-07 Force max component initial, final = 0.327291 5.22929e-07 Final line search alpha, max atom move = 1 5.22929e-07 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7816 | 8.7816 | 8.7816 | 0.0 | 90.05 Neigh | 0.41721 | 0.41721 | 0.41721 | 0.0 | 4.28 Comm | 0.14818 | 0.14818 | 0.14818 | 0.0 | 1.52 Output | 0.00054002 | 0.00054002 | 0.00054002 | 0.0 | 0.01 Modify | 0.0019064 | 0.0019064 | 0.0019064 | 0.0 | 0.02 Other | | 0.4026 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74758 ave 74758 max 74758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74758 Ave neighs/atom = 644.466 Neighbor list builds = 144 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1666177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1666177 -200.50425 -200.50425 -14.549923 58.379394 -20.622978 -81.406184 -200.50425 0 1666200 -200.50516 -200.50516 -3.3296199 -0.0004167289 -5.5821282 -4.4063147 -200.50516 0 1666300 -200.50526 -200.50526 0.95719929 -0.27384222 -0.61092861 3.7563687 -200.50526 0 1666400 -200.50529 -200.50529 1.041584 -0.49876064 0.5646364 3.0588764 -200.50529 0 1666500 -200.5053 -200.5053 -0.33258739 0.76317293 -0.73658984 -1.0243452 -200.5053 0 1666600 -200.5053 -200.5053 0.020876807 0.10719957 -0.0039530826 -0.040616065 -200.5053 0 1666700 -200.5053 -200.5053 -0.075417661 -0.078573768 -0.092142646 -0.05553657 -200.5053 0 1666800 -200.5053 -200.5053 0.0031599247 -0.043443539 0.072963318 -0.020040004 -200.5053 0 1666900 -200.5053 -200.5053 -0.0032058349 -0.010308697 0.001061854 -0.00037066205 -200.5053 0 1667000 -200.5053 -200.5053 -0.013016802 -0.068773784 -0.0013889115 0.03111229 -200.5053 0 1667100 -200.5053 -200.5053 -0.00060473155 0.0016434461 -0.00073127536 -0.0027263654 -200.5053 0 1667200 -200.5053 -200.5053 -0.00058798898 0.00039849115 -0.00022048713 -0.001941971 -200.5053 0 1667300 -200.5053 -200.5053 3.1190668e-05 0.00026520392 -0.00019315534 2.1523431e-05 -200.5053 0 1667400 -200.5053 -200.5053 5.849075e-08 7.3621344e-07 -1.651974e-07 -3.9554379e-07 -200.5053 0 1667500 -200.5053 -200.5053 -1.1853014e-08 2.9466604e-08 -2.2379515e-08 -4.2646132e-08 -200.5053 0 1667557 -200.5053 -200.5053 -1.1291068e-09 -1.9665113e-09 -6.2540964e-11 -1.3582681e-09 -200.5053 0 Loop time of 15.0934 on 1 procs for 1380 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.504246438 -200.505304183 -200.505304183 Force two-norm initial, final = 0.419357 1.22898e-11 Force max component initial, final = 0.329842 7.96411e-12 Final line search alpha, max atom move = 1 7.96411e-12 Iterations, force evaluations = 1380 2759 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.455 | 13.455 | 13.455 | 0.0 | 89.14 Neigh | 0.76675 | 0.76675 | 0.76675 | 0.0 | 5.08 Comm | 0.23712 | 0.23712 | 0.23712 | 0.0 | 1.57 Output | 0.00083303 | 0.00083303 | 0.00083303 | 0.0 | 0.01 Modify | 0.0029311 | 0.0029311 | 0.0029311 | 0.0 | 0.02 Other | | 0.6308 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74718 ave 74718 max 74718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74718 Ave neighs/atom = 644.121 Neighbor list builds = 244 Dangerous builds = 167 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1667557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1667557 -200.54664 -200.54664 -13.786023 56.045225 -21.323756 -76.07954 -200.54664 0 1667600 -200.5475 -200.5475 -1.0701617 0.29503808 0.28167728 -3.7872006 -200.5475 0 1667700 -200.54757 -200.54757 0.36750796 -0.67783565 1.0122345 0.76812506 -200.54757 0 1667800 -200.54758 -200.54758 0.040338317 0.015064647 0.079365085 0.026585217 -200.54758 0 1667900 -200.54758 -200.54758 0.035037869 0.16668544 -0.0015632319 -0.060008603 -200.54758 0 1668000 -200.54758 -200.54758 0.023577186 0.047431777 0.040602556 -0.017302774 -200.54758 0 1668100 -200.54758 -200.54758 0.002406597 0.0050208765 0.001886356 0.0003125584 -200.54758 0 1668200 -200.54758 -200.54758 -0.00016466835 3.8381589e-06 0.00027664481 -0.000774488 -200.54758 0 1668300 -200.54758 -200.54758 -1.1622084e-06 3.1081909e-05 -2.7646795e-05 -6.9217391e-06 -200.54758 0 1668400 -200.54758 -200.54758 9.8731823e-09 4.5740486e-09 2.613039e-08 -1.0848918e-09 -200.54758 0 1668500 -200.54758 -200.54758 1.3769858e-10 2.2394359e-09 -3.2774081e-09 1.451068e-09 -200.54758 0 1668515 -200.54758 -200.54758 -1.7714727e-09 9.7773105e-09 3.1156375e-09 -1.8207366e-08 -200.54758 0 Loop time of 10.202 on 1 procs for 958 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 = -200.546636223 -200.547580309 -200.547580309 Force two-norm initial, final = 0.397041 8.50984e-11 Force max component initial, final = 0.308217 7.37748e-11 Final line search alpha, max atom move = 1 7.37748e-11 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3433 | 9.3433 | 9.3433 | 0.0 | 91.58 Neigh | 0.24106 | 0.24106 | 0.24106 | 0.0 | 2.36 Comm | 0.1868 | 0.1868 | 0.1868 | 0.0 | 1.83 Output | 0.00063634 | 0.00063634 | 0.00063634 | 0.0 | 0.01 Modify | 0.002027 | 0.002027 | 0.002027 | 0.0 | 0.02 Other | | 0.4282 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74778 ave 74778 max 74778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74778 Ave neighs/atom = 644.638 Neighbor list builds = 78 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1668515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1668515 -200.5824 -200.5824 -11.513828 49.939776 -20.792146 -63.689114 -200.5824 0 1668600 -200.58307 -200.58307 0.48717621 1.4667432 -1.3882313 1.3830167 -200.58307 0 1668700 -200.58308 -200.58308 -0.36693457 -0.75334693 -0.92823859 0.5807818 -200.58308 0 1668800 -200.58308 -200.58308 0.60642223 0.093724261 0.84295952 0.88258289 -200.58308 0 1668900 -200.58308 -200.58308 -0.38081724 -0.10762966 -0.2578058 -0.77701625 -200.58308 0 1669000 -200.58308 -200.58308 -0.0022223448 -0.00059132122 -0.0013243039 -0.0047514092 -200.58308 0 1669100 -200.58308 -200.58308 2.4535684e-05 -2.1874625e-05 4.2252069e-05 5.3229608e-05 -200.58308 0 1669200 -200.58308 -200.58308 -3.5595409e-05 -1.2889731e-05 -4.9715162e-05 -4.4181333e-05 -200.58308 0 1669258 -200.58308 -200.58308 9.138112e-08 8.1924357e-08 6.729638e-08 1.2492262e-07 -200.58308 0 Loop time of 7.98402 on 1 procs for 743 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.582400818 -200.583082983 -200.583082983 Force two-norm initial, final = 0.342275 8.76606e-10 Force max component initial, final = 0.257987 5.061e-10 Final line search alpha, max atom move = 1 5.061e-10 Iterations, force evaluations = 743 1485 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2704 | 7.2704 | 7.2704 | 0.0 | 91.06 Neigh | 0.23849 | 0.23849 | 0.23849 | 0.0 | 2.99 Comm | 0.14737 | 0.14737 | 0.14737 | 0.0 | 1.85 Output | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 0.01 Modify | 0.0015876 | 0.0015876 | 0.0015876 | 0.0 | 0.02 Other | | 0.3257 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74782 ave 74782 max 74782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74782 Ave neighs/atom = 644.672 Neighbor list builds = 81 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 : 1669258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1669258 -200.60763 -200.60763 -8.1886594 39.551816 -19.105841 -45.011953 -200.60763 0 1669300 -200.60796 -200.60796 -1.7768399 -2.1742624 -6.2335248 3.0772676 -200.60796 0 1669400 -200.60798 -200.60798 0.090615583 0.81386961 -0.52292581 -0.019097046 -200.60798 0 1669500 -200.60798 -200.60798 0.091917126 0.066081635 0.13150809 0.078161652 -200.60798 0 1669600 -200.60798 -200.60798 -0.044741442 -0.049370005 -0.027848972 -0.057005348 -200.60798 0 1669700 -200.60798 -200.60798 0.00058439427 0.0092235142 0.0064539683 -0.0139243 -200.60798 0 1669800 -200.60798 -200.60798 -0.0003280688 -0.00013613073 -0.00047598909 -0.0003720866 -200.60798 0 1669900 -200.60798 -200.60798 -0.00010230542 0.00017127412 -0.0003933265 -8.4863871e-05 -200.60798 0 1670000 -200.60798 -200.60798 3.8773744e-06 -1.093168e-05 4.7449912e-05 -2.4886108e-05 -200.60798 0 1670018 -200.60798 -200.60798 2.1186977e-08 -2.4674238e-08 -3.625436e-07 4.5077877e-07 -200.60798 0 Loop time of 8.06139 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 = linesearch alpha is zero Energy initial, next-to-last, final = -200.607629947 -200.607983341 -200.607983341 Force two-norm initial, final = 0.257275 4.01922e-08 Force max component initial, final = 0.182311 1.00887e-08 Final line search alpha, max atom move = 0.5 5.04437e-09 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4125 | 7.4125 | 7.4125 | 0.0 | 91.95 Neigh | 0.16955 | 0.16955 | 0.16955 | 0.0 | 2.10 Comm | 0.15435 | 0.15435 | 0.15435 | 0.0 | 1.91 Output | 0.00047374 | 0.00047374 | 0.00047374 | 0.0 | 0.01 Modify | 0.0016208 | 0.0016208 | 0.0016208 | 0.0 | 0.02 Other | | 0.3229 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74894 ave 74894 max 74894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74894 Ave neighs/atom = 645.638 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 : 1670018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1670018 -200.61903 -200.61903 -3.7082653 25.618526 -16.310458 -20.432864 -200.61903 0 1670100 -200.61912 -200.61912 0.40912716 1.0848149 -0.47508996 0.61765656 -200.61912 0 1670200 -200.61912 -200.61912 -0.27010374 -0.20233322 -0.31242463 -0.29555337 -200.61912 0 1670300 -200.61912 -200.61912 -0.37069891 -0.52087698 -0.34102324 -0.25019653 -200.61912 0 1670400 -200.61912 -200.61912 0.1052271 0.067138506 -0.13049656 0.37903935 -200.61912 0 1670500 -200.61912 -200.61912 0.0034065895 0.0010872993 0.0031879118 0.0059445575 -200.61912 0 1670600 -200.61912 -200.61912 0.00012809648 5.5890366e-05 -0.00027602791 0.000604427 -200.61912 0 1670611 -200.61912 -200.61912 0.0057852031 0.0038102349 0.012331699 0.001213675 -200.61912 0 Loop time of 6.27282 on 1 procs for 593 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 = -200.619033099 -200.619120966 -200.619120966 Force two-norm initial, final = 0.149248 5.26085e-05 Force max component initial, final = 0.103754 4.99473e-05 Final line search alpha, max atom move = 1 4.99473e-05 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7861 | 5.7861 | 5.7861 | 0.0 | 92.24 Neigh | 0.11386 | 0.11386 | 0.11386 | 0.0 | 1.82 Comm | 0.11724 | 0.11724 | 0.11724 | 0.0 | 1.87 Output | 0.00035191 | 0.00035191 | 0.00035191 | 0.0 | 0.01 Modify | 0.0012407 | 0.0012407 | 0.0012407 | 0.0 | 0.02 Other | | 0.254 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74882 ave 74882 max 74882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74882 Ave neighs/atom = 645.534 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 : 1670611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1670611 -200.61458 -200.61458 1.5436893 9.4666865 -12.632037 7.796419 -200.61458 0 1670700 -200.6146 -200.6146 0.071342718 0.04471648 0.058209417 0.11110226 -200.6146 0 1670800 -200.6146 -200.6146 0.0010924546 0.0066445456 0.0082145518 -0.011581734 -200.6146 0 1670900 -200.6146 -200.6146 -0.00030674743 0.000228027 -0.00065763147 -0.00049063781 -200.6146 0 1671000 -200.6146 -200.6146 6.9492987e-08 3.2949951e-07 -3.0268145e-07 1.816609e-07 -200.6146 0 1671100 -200.6146 -200.6146 6.5639746e-07 3.01901e-07 -1.4166335e-06 3.0839249e-06 -200.6146 0 1671200 -200.6146 -200.6146 5.2644805e-07 1.6254963e-06 1.4486291e-06 -1.4947813e-06 -200.6146 0 1671300 -200.6146 -200.6146 4.7500079e-07 -1.0305231e-06 4.7758841e-07 1.9779371e-06 -200.6146 0 1671400 -200.6146 -200.6146 -1.4544168e-08 -1.4486845e-08 -1.4292523e-08 -1.4853136e-08 -200.6146 0 1671500 -200.6146 -200.6146 2.6172502e-09 -2.593719e-10 3.1207117e-09 4.9904107e-09 -200.6146 0 1671600 -200.6146 -200.6146 7.8235306e-10 3.7791439e-09 -7.320999e-10 -6.9998487e-10 -200.6146 0 1671630 -200.6146 -200.6146 -1.094771e-09 -4.5591202e-09 -1.4729286e-09 2.747736e-09 -200.6146 0 Loop time of 10.6411 on 1 procs for 1019 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.614580319 -200.614603807 -200.614603807 Force two-norm initial, final = 0.0718936 2.2827e-11 Force max component initial, final = 0.0511578 1.84629e-11 Final line search alpha, max atom move = 1 1.84629e-11 Iterations, force evaluations = 1019 2037 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.027 | 10.027 | 10.027 | 0.0 | 94.23 Neigh | 0.042952 | 0.042952 | 0.042952 | 0.0 | 0.40 Comm | 0.16462 | 0.16462 | 0.16462 | 0.0 | 1.55 Output | 0.0087957 | 0.0087957 | 0.0087957 | 0.0 | 0.08 Modify | 0.0021448 | 0.0021448 | 0.0021448 | 0.0 | 0.02 Other | | 0.3954 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74874 ave 74874 max 74874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74874 Ave neighs/atom = 645.466 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 : 1671630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1671630 -200.59401 -200.59401 6.5693216 -8.4083793 -8.4930694 36.609413 -200.59401 0 1671700 -200.59422 -200.59422 -0.74588414 -1.0216974 -1.1188976 -0.097057399 -200.59422 0 1671800 -200.59423 -200.59423 0.06400092 0.71914178 -0.39922228 -0.12791674 -200.59423 0 1671900 -200.59423 -200.59423 0.14986252 -0.060173327 0.53636637 -0.026605491 -200.59423 0 1672000 -200.59423 -200.59423 -0.049536628 -0.51488756 0.40598928 -0.03971161 -200.59423 0 1672100 -200.59423 -200.59423 0.00094767191 -0.10871673 0.01402976 0.097529987 -200.59423 0 1672200 -200.59423 -200.59423 -0.0077637119 -0.01165581 -0.016335343 0.0047000171 -200.59423 0 1672300 -200.59423 -200.59423 0.0016732011 0.010578456 0.017474231 -0.023033084 -200.59423 0 1672400 -200.59423 -200.59423 0.00045984575 -3.8864324e-05 0.0010105437 0.00040785786 -200.59423 0 1672500 -200.59423 -200.59423 -6.1134393e-07 -5.9397765e-07 -4.7677798e-07 -7.6327617e-07 -200.59423 0 1672600 -200.59423 -200.59423 -7.2390207e-07 -8.6107243e-07 -1.6894517e-06 3.7881794e-07 -200.59423 0 1672682 -200.59423 -200.59423 -4.2109735e-10 3.613547e-10 -8.5368482e-10 -7.7096193e-10 -200.59423 0 Loop time of 11.0131 on 1 procs for 1052 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.594009105 -200.594232109 -200.594232109 Force two-norm initial, final = 0.15889 8.58608e-12 Force max component initial, final = 0.148264 3.45762e-12 Final line search alpha, max atom move = 1 3.45762e-12 Iterations, force evaluations = 1052 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.333 | 10.333 | 10.333 | 0.0 | 93.83 Neigh | 0.082066 | 0.082066 | 0.082066 | 0.0 | 0.75 Comm | 0.16544 | 0.16544 | 0.16544 | 0.0 | 1.50 Output | 0.00060177 | 0.00060177 | 0.00060177 | 0.0 | 0.01 Modify | 0.01044 | 0.01044 | 0.01044 | 0.0 | 0.09 Other | | 0.4215 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74894 ave 74894 max 74894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74894 Ave neighs/atom = 645.638 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 : 1672682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1672682 -200.55892 -200.55892 11.634951 -24.786451 -4.1691792 63.860484 -200.55892 0 1672700 -200.55945 -200.55945 0.1808881 0.4731334 1.0151338 -0.94560288 -200.55945 0 1672800 -200.55954 -200.55954 -0.41065613 -0.4087479 0.77137066 -1.5945911 -200.55954 0 1672900 -200.55955 -200.55955 0.81623005 1.2479316 0.75394141 0.44681716 -200.55955 0 1673000 -200.55956 -200.55956 -0.44761095 -0.33393031 -0.47697324 -0.5319293 -200.55956 0 1673100 -200.55956 -200.55956 -0.0049335856 -0.023615417 0.030958994 -0.022144334 -200.55956 0 1673200 -200.55956 -200.55956 -0.020609452 0.00028527368 -0.038797624 -0.023316004 -200.55956 0 1673300 -200.55956 -200.55956 -5.3633567e-05 1.0218486e-05 0.00010020606 -0.00027132524 -200.55956 0 1673400 -200.55956 -200.55956 -1.6469972e-06 -3.6896167e-05 3.8756681e-05 -6.8015052e-06 -200.55956 0 1673500 -200.55956 -200.55956 -1.2237051e-08 -4.5252958e-09 -1.7900777e-08 -1.4285082e-08 -200.55956 0 1673600 -200.55956 -200.55956 4.0889659e-10 -1.2300078e-11 -1.3584571e-10 1.3748356e-09 -200.55956 0 1673700 -200.55956 -200.55956 8.7080031e-11 -5.9709625e-11 1.0610975e-10 2.1483996e-10 -200.55956 0 1673749 -200.55956 -200.55956 4.072817e-10 3.1082868e-10 5.6285241e-10 3.4816401e-10 -200.55956 0 Loop time of 11.2484 on 1 procs for 1067 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.558920326 -200.55955935 -200.55955935 Force two-norm initial, final = 0.282672 3.05076e-12 Force max component initial, final = 0.258644 2.27981e-12 Final line search alpha, max atom move = 1 2.27981e-12 Iterations, force evaluations = 1067 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.418 | 10.418 | 10.418 | 0.0 | 92.62 Neigh | 0.17294 | 0.17294 | 0.17294 | 0.0 | 1.54 Comm | 0.17094 | 0.17094 | 0.17094 | 0.0 | 1.52 Output | 0.00064087 | 0.00064087 | 0.00064087 | 0.0 | 0.01 Modify | 0.018669 | 0.018669 | 0.018669 | 0.0 | 0.17 Other | | 0.467 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74882 ave 74882 max 74882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74882 Ave neighs/atom = 645.534 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1673749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1673749 -200.51239 -200.51239 15.380595 -39.147591 -0.41872577 85.708101 -200.51239 0 1673800 -200.51348 -200.51348 -1.2101969 0.97291016 -0.81006434 -3.7934364 -200.51348 0 1673900 -200.51351 -200.51351 0.15307781 -0.10775246 0.37901837 0.18796753 -200.51351 0 1674000 -200.51351 -200.51351 -0.56249442 -1.0604916 -1.5544264 0.9274348 -200.51351 0 1674100 -200.51352 -200.51352 0.34080641 0.063141542 0.60938195 0.34989574 -200.51352 0 1674200 -200.51352 -200.51352 -0.0091803495 0.021514993 -0.039635823 -0.009420218 -200.51352 0 1674300 -200.51352 -200.51352 -2.159364e-05 0.0001008489 -7.6527284e-05 -8.9102539e-05 -200.51352 0 1674400 -200.51352 -200.51352 -2.0609581e-05 -4.1386878e-05 -4.5867673e-05 2.5425809e-05 -200.51352 0 1674500 -200.51352 -200.51352 -1.7857046e-06 -2.9290779e-06 -2.7421017e-06 3.1406573e-07 -200.51352 0 1674600 -200.51352 -200.51352 5.1408299e-07 8.7779576e-07 8.6337791e-07 -1.9892468e-07 -200.51352 0 1674673 -200.51352 -200.51352 -2.86815e-06 3.4194725e-07 -4.4717326e-06 -4.4746646e-06 -200.51352 0 Loop time of 9.77969 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 = -200.512392349 -200.513517034 -200.513517034 Force two-norm initial, final = 0.387783 2.57544e-08 Force max component initial, final = 0.347166 1.81215e-08 Final line search alpha, max atom move = 1 1.81215e-08 Iterations, force evaluations = 924 1847 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0448 | 9.0448 | 9.0448 | 0.0 | 92.49 Neigh | 0.15921 | 0.15921 | 0.15921 | 0.0 | 1.63 Comm | 0.17227 | 0.17227 | 0.17227 | 0.0 | 1.76 Output | 0.00055695 | 0.00055695 | 0.00055695 | 0.0 | 0.01 Modify | 0.0019684 | 0.0019684 | 0.0019684 | 0.0 | 0.02 Other | | 0.4009 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74826 ave 74826 max 74826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74826 Ave neighs/atom = 645.052 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 : 1674673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1674673 -200.45837 -200.45837 18.403649 -48.996666 2.6872203 101.52039 -200.45837 0 1674700 -200.45973 -200.45973 0.77153595 0.29631945 0.25169134 1.766597 -200.45973 0 1674800 -200.45988 -200.45988 0.18650019 0.15295076 0.19607393 0.2104759 -200.45988 0 1674900 -200.45989 -200.45989 0.11736624 0.2256825 0.12041413 0.0060020876 -200.45989 0 1675000 -200.45989 -200.45989 0.16097193 -0.42012389 0.32641935 0.57662031 -200.45989 0 1675100 -200.45989 -200.45989 -0.19336114 -0.50849028 0.077458304 -0.14905145 -200.45989 0 1675200 -200.45989 -200.45989 -0.0035081035 -0.0060341934 -0.004968451 0.00047833406 -200.45989 0 1675300 -200.45989 -200.45989 0.0007849035 -0.00067350153 0.0013908288 0.0016373832 -200.45989 0 1675400 -200.45989 -200.45989 -1.3390832e-06 -2.0544186e-05 2.4328849e-05 -7.8019134e-06 -200.45989 0 1675409 -200.45989 -200.45989 -6.8523842e-08 8.9556072e-07 -3.1906188e-08 -1.0692261e-06 -200.45989 0 Loop time of 7.90126 on 1 procs for 736 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.458365555 -200.45989014 -200.45989014 Force two-norm initial, final = 0.463821 1.88187e-07 Force max component initial, final = 0.411273 4.00779e-08 Final line search alpha, max atom move = 0.5 2.0039e-08 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.151 | 7.151 | 7.151 | 0.0 | 90.50 Neigh | 0.24901 | 0.24901 | 0.24901 | 0.0 | 3.15 Comm | 0.12248 | 0.12248 | 0.12248 | 0.0 | 1.55 Output | 0.000494 | 0.000494 | 0.000494 | 0.0 | 0.01 Modify | 0.0015647 | 0.0015647 | 0.0015647 | 0.0 | 0.02 Other | | 0.3767 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74718 ave 74718 max 74718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74718 Ave neighs/atom = 644.121 Neighbor list builds = 83 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1675409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1675409 -200.40091 -200.40091 19.745565 -55.329476 4.8467678 109.7194 -200.40091 0 1675500 -200.40254 -200.40254 -2.0220027 -4.5683572 -5.0649875 3.5673366 -200.40254 0 1675600 -200.40263 -200.40263 -2.229348 1.9389514 -2.9268687 -5.7001268 -200.40263 0 1675700 -200.40264 -200.40264 -0.0095698204 -0.090390856 0.085197685 -0.023516291 -200.40264 0 1675800 -200.40264 -200.40264 -0.0050210565 -0.019697432 0.0046155608 1.8701291e-05 -200.40264 0 1675900 -200.40264 -200.40264 -0.0054693719 -0.012565964 -0.00076960177 -0.0030725498 -200.40264 0 1676000 -200.40264 -200.40264 0.017900413 -0.019495291 0.031542562 0.041653968 -200.40264 0 1676100 -200.40264 -200.40264 -0.00023443488 -0.0025028419 0.00042074486 0.0013787924 -200.40264 0 1676200 -200.40264 -200.40264 7.88336e-06 1.0049439e-05 1.0188234e-05 3.4124073e-06 -200.40264 0 1676238 -200.40264 -200.40264 -1.5426074e-09 -2.0449493e-08 2.5714651e-08 -9.8929804e-09 -200.40264 0 Loop time of 9.20343 on 1 procs for 829 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.400910797 -200.402644412 -200.402644412 Force two-norm initial, final = 0.505687 3.23649e-10 Force max component initial, final = 0.444564 1.042e-10 Final line search alpha, max atom move = 1 1.042e-10 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1154 | 8.1154 | 8.1154 | 0.0 | 88.18 Neigh | 0.56293 | 0.56293 | 0.56293 | 0.0 | 6.12 Comm | 0.2127 | 0.2127 | 0.2127 | 0.0 | 2.31 Output | 0.00048399 | 0.00048399 | 0.00048399 | 0.0 | 0.01 Modify | 0.0017118 | 0.0017118 | 0.0017118 | 0.0 | 0.02 Other | | 0.3102 | | | 3.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74778 ave 74778 max 74778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74778 Ave neighs/atom = 644.638 Neighbor list builds = 194 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1676238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1676238 -200.43224 -200.43224 -10.12927 1.8988435 23.384203 -55.670857 -200.43224 0 1676300 -200.43268 -200.43268 1.4361493 1.45499 0.50230469 2.351153 -200.43268 0 1676400 -200.43269 -200.43269 -0.026597968 -0.23373103 -0.43511231 0.58904943 -200.43269 0 1676500 -200.43269 -200.43269 0.003125313 -0.22041245 -0.058891551 0.28867994 -200.43269 0 1676600 -200.4327 -200.4327 -0.3916241 -0.25055362 1.3636532 -2.2879719 -200.4327 0 1676700 -200.4327 -200.4327 0.085955659 0.078272194 0.1251349 0.054459886 -200.4327 0 1676800 -200.4327 -200.4327 -6.9254738e-05 0.0014110622 0.0022041755 -0.0038230019 -200.4327 0 1676900 -200.4327 -200.4327 -0.0015686381 -0.0014714145 -0.0010766787 -0.0021578212 -200.4327 0 1676956 -200.4327 -200.4327 1.6617492e-06 2.1514184e-06 2.16703e-06 6.6679927e-07 -200.4327 0 Loop time of 7.69058 on 1 procs for 718 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.432242042 -200.432698087 -200.432698087 Force two-norm initial, final = 0.248629 5.30083e-08 Force max component initial, final = 0.225612 1.24887e-08 Final line search alpha, max atom move = 0.5 6.24436e-09 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.002 | 7.002 | 7.002 | 0.0 | 91.05 Neigh | 0.24108 | 0.24108 | 0.24108 | 0.0 | 3.13 Comm | 0.1351 | 0.1351 | 0.1351 | 0.0 | 1.76 Output | 0.00042367 | 0.00042367 | 0.00042367 | 0.0 | 0.01 Modify | 0.0097101 | 0.0097101 | 0.0097101 | 0.0 | 0.13 Other | | 0.3023 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74754 ave 74754 max 74754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74754 Ave neighs/atom = 644.431 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 : 1676956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1676956 -200.37731 -200.37731 18.695374 -58.004277 10.450294 103.64011 -200.37731 0 1677000 -200.37876 -200.37876 3.0964561 -4.0096982 7.4547257 5.8443407 -200.37876 0 1677100 -200.37882 -200.37882 -0.20561602 -1.38566 -0.55101893 1.3198308 -200.37882 0 1677200 -200.37884 -200.37884 0.43291545 -0.29660939 -0.067578286 1.662934 -200.37884 0 1677300 -200.37885 -200.37885 0.2484186 0.5946335 0.47136927 -0.32074696 -200.37885 0 1677400 -200.37885 -200.37885 0.032537849 0.046202804 0.046788765 0.0046219796 -200.37885 0 1677500 -200.37885 -200.37885 0.00059593551 -0.0039877062 -0.0034026817 0.0091781944 -200.37885 0 1677600 -200.37885 -200.37885 -0.0037165311 -0.0054405266 -0.001586106 -0.0041229606 -200.37885 0 1677662 -200.37885 -200.37885 6.736384e-08 3.1150063e-06 -5.8223129e-06 2.9093981e-06 -200.37885 0 Loop time of 7.643 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.377308138 -200.378847483 -200.378847483 Force two-norm initial, final = 0.489896 3.79444e-07 Force max component initial, final = 0.41997 8.15466e-08 Final line search alpha, max atom move = 0.5 4.07733e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9181 | 6.9181 | 6.9181 | 0.0 | 90.52 Neigh | 0.31795 | 0.31795 | 0.31795 | 0.0 | 4.16 Comm | 0.12206 | 0.12206 | 0.12206 | 0.0 | 1.60 Output | 0.00041008 | 0.00041008 | 0.00041008 | 0.0 | 0.01 Modify | 0.0014858 | 0.0014858 | 0.0014858 | 0.0 | 0.02 Other | | 0.283 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74734 ave 74734 max 74734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74734 Ave neighs/atom = 644.259 Neighbor list builds = 104 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1677662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1677662 -200.32616 -200.32616 17.704213 -56.586553 10.120727 99.578464 -200.32616 0 1677700 -200.32745 -200.32745 -0.28364065 -2.7868674 0.4285259 1.5074196 -200.32745 0 1677800 -200.32754 -200.32754 0.047228307 -0.67391393 0.99876962 -0.18317076 -200.32754 0 1677900 -200.32754 -200.32754 0.037091005 -0.065721792 0.47375154 -0.29675673 -200.32754 0 1678000 -200.32754 -200.32754 0.0027502092 0.34672101 0.017289391 -0.35575977 -200.32754 0 1678100 -200.32754 -200.32754 0.035227812 0.046685818 0.017550036 0.041447581 -200.32754 0 1678200 -200.32754 -200.32754 0.004111604 0.0077627487 -0.0017360276 0.0063080908 -200.32754 0 1678300 -200.32754 -200.32754 -0.010700928 -0.030479681 0.029942933 -0.031566036 -200.32754 0 1678400 -200.32754 -200.32754 7.3256109e-06 1.9893714e-05 -6.0274455e-06 8.1105642e-06 -200.32754 0 1678436 -200.32754 -200.32754 5.3319645e-07 -7.1876142e-06 -6.8577736e-06 1.5644977e-05 -200.32754 0 Loop time of 8.35401 on 1 procs for 774 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.326156512 -200.327543261 -200.327543261 Force two-norm initial, final = 0.472397 1.5024e-07 Force max component initial, final = 0.403584 6.33973e-08 Final line search alpha, max atom move = 1 6.33973e-08 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.637 | 7.637 | 7.637 | 0.0 | 91.42 Neigh | 0.25243 | 0.25243 | 0.25243 | 0.0 | 3.02 Comm | 0.11988 | 0.11988 | 0.11988 | 0.0 | 1.43 Output | 0.0004909 | 0.0004909 | 0.0004909 | 0.0 | 0.01 Modify | 0.009824 | 0.009824 | 0.009824 | 0.0 | 0.12 Other | | 0.3344 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74750 ave 74750 max 74750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74750 Ave neighs/atom = 644.397 Neighbor list builds = 98 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1678436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1678436 -200.28042 -200.28042 15.971083 -51.334086 9.3159065 89.93143 -200.28042 0 1678500 -200.2815 -200.2815 0.44014222 -1.3512181 -0.13856704 2.8102118 -200.2815 0 1678600 -200.28153 -200.28153 0.090382284 0.041365809 0.1200644 0.10971664 -200.28153 0 1678700 -200.28153 -200.28153 0.056418057 -0.0035229418 0.034653048 0.13812406 -200.28153 0 1678800 -200.28153 -200.28153 0.014901024 0.01178858 0.025862266 0.0070522268 -200.28153 0 1678900 -200.28153 -200.28153 0.051720309 0.18391156 0.024506811 -0.053257439 -200.28153 0 1679000 -200.28153 -200.28153 0.029755599 0.082065073 0.036365929 -0.029164204 -200.28153 0 1679100 -200.28153 -200.28153 -0.024923952 -0.02395664 -0.0031003072 -0.047714908 -200.28153 0 1679200 -200.28153 -200.28153 -0.014380955 -0.015216552 -0.021368436 -0.0065578786 -200.28153 0 1679267 -200.28153 -200.28153 -0.0086015939 -0.015451244 -0.011884778 0.0015312407 -200.28153 0 Loop time of 8.92083 on 1 procs for 831 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.280415853 -200.281528395 -200.281528395 Force two-norm initial, final = 0.427145 8.02293e-05 Force max component initial, final = 0.36455 6.26597e-05 Final line search alpha, max atom move = 1 6.26597e-05 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1447 | 8.1447 | 8.1447 | 0.0 | 91.30 Neigh | 0.2844 | 0.2844 | 0.2844 | 0.0 | 3.19 Comm | 0.15024 | 0.15024 | 0.15024 | 0.0 | 1.68 Output | 0.00047159 | 0.00047159 | 0.00047159 | 0.0 | 0.01 Modify | 0.0017729 | 0.0017729 | 0.0017729 | 0.0 | 0.02 Other | | 0.3393 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74858 ave 74858 max 74858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74858 Ave neighs/atom = 645.328 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 : 1679267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1679267 -200.24218 -200.24218 13.428916 -43.329052 8.0414958 75.574305 -200.24218 0 1679300 -200.2429 -200.2429 -7.1585284 -10.085797 -3.8135879 -7.5762006 -200.2429 0 1679400 -200.24295 -200.24295 -0.87981162 -1.1385159 0.24294697 -1.743866 -200.24295 0 1679500 -200.24296 -200.24296 -0.14590742 -0.28106566 -0.25139671 0.094740123 -200.24296 0 1679600 -200.24296 -200.24296 -0.011734462 0.32240232 -0.036779292 -0.32082641 -200.24296 0 1679700 -200.24296 -200.24296 -0.0056249028 0.026348146 -0.027421296 -0.015801558 -200.24296 0 1679800 -200.24296 -200.24296 -0.014937274 -0.0091335905 -0.0041183123 -0.03155992 -200.24296 0 1679900 -200.24296 -200.24296 0.029924165 0.034801413 0.026142786 0.028828295 -200.24296 0 1680000 -200.24296 -200.24296 0.0050729925 -0.0011859444 0.018594448 -0.0021895262 -200.24296 0 1680100 -200.24296 -200.24296 0.017354921 0.021228075 0.00034370346 0.030492985 -200.24296 0 1680200 -200.24296 -200.24296 0.026205925 0.02326064 0.024864602 0.030492533 -200.24296 0 1680300 -200.24296 -200.24296 0.013795725 0.0062134557 0.0093649246 0.025808796 -200.24296 0 1680400 -200.24296 -200.24296 -0.0018168383 -0.0072405763 0.0081542889 -0.0063642273 -200.24296 0 1680500 -200.24296 -200.24296 -0.00035693956 -0.0019482394 -0.0015298787 0.0024072994 -200.24296 0 1680600 -200.24296 -200.24296 0.0021638416 0.002334198 0.0055384169 -0.0013810901 -200.24296 0 1680700 -200.24296 -200.24296 0.00054698274 0.00058262647 0.00038888087 0.00066944088 -200.24296 0 1680758 -200.24296 -200.24296 -0.00044932125 -0.00077021991 0.00013831599 -0.00071605981 -200.24296 0 Loop time of 15.7093 on 1 procs for 1491 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.242180628 -200.242959135 -200.242959135 Force two-norm initial, final = 0.359436 4.30548e-06 Force max component initial, final = 0.306399 3.12376e-06 Final line search alpha, max atom move = 1 3.12376e-06 Iterations, force evaluations = 1491 2981 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.671 | 14.671 | 14.671 | 0.0 | 93.39 Neigh | 0.15671 | 0.15671 | 0.15671 | 0.0 | 1.00 Comm | 0.24996 | 0.24996 | 0.24996 | 0.0 | 1.59 Output | 0.00090957 | 0.00090957 | 0.00090957 | 0.0 | 0.01 Modify | 0.0031652 | 0.0031652 | 0.0031652 | 0.0 | 0.02 Other | | 0.6278 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74850 ave 74850 max 74850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74850 Ave neighs/atom = 645.259 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 : 1680758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1680758 -200.21295 -200.21295 10.151845 -33.387973 6.0969607 57.746548 -200.21295 0 1680800 -200.21339 -200.21339 2.8516041 6.8636337 -1.8470669 3.5382456 -200.21339 0 1680900 -200.21341 -200.21341 -0.45097111 -0.36611419 -1.0039315 0.01713237 -200.21341 0 1681000 -200.21341 -200.21341 0.34180852 0.59915273 0.4220537 0.0042191482 -200.21341 0 1681100 -200.21341 -200.21341 -0.19823063 0.020947782 -0.18517859 -0.43046109 -200.21341 0 1681200 -200.21341 -200.21341 -0.053697603 -0.049012472 -0.10352833 -0.0085520069 -200.21341 0 1681300 -200.21341 -200.21341 -0.077271213 -0.13530456 -0.053451821 -0.043057264 -200.21341 0 1681400 -200.21341 -200.21341 -0.0799456 -0.042325801 -0.090380023 -0.10713098 -200.21341 0 1681500 -200.21341 -200.21341 0.0077638177 0.012373276 0.006923712 0.0039944653 -200.21341 0 1681600 -200.21341 -200.21341 0.0017817936 -0.0033481894 -0.0020974368 0.010791007 -200.21341 0 1681700 -200.21341 -200.21341 -0.0020875899 -0.0053939664 -0.0029706218 0.0021018186 -200.21341 0 1681800 -200.21341 -200.21341 0.0043256371 0.0089674881 0.0057213127 -0.0017118895 -200.21341 0 1681900 -200.21341 -200.21341 -0.00064317906 -0.0030494537 0.0037369352 -0.0026170188 -200.21341 0 1682000 -200.21341 -200.21341 0.00021804777 -0.0013156158 0.0012958103 0.00067394878 -200.21341 0 1682100 -200.21341 -200.21341 -0.000311628 -0.000310022 -0.00047330386 -0.00015155815 -200.21341 0 1682183 -200.21341 -200.21341 -6.3954451e-07 -0.00029742916 0.00030221114 -6.7006182e-06 -200.21341 0 Loop time of 14.9471 on 1 procs for 1425 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.212953123 -200.213409438 -200.213409438 Force two-norm initial, final = 0.275241 1.72244e-06 Force max component initial, final = 0.234153 1.22545e-06 Final line search alpha, max atom move = 1 1.22545e-06 Iterations, force evaluations = 1425 2850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.968 | 13.968 | 13.968 | 0.0 | 93.45 Neigh | 0.093875 | 0.093875 | 0.093875 | 0.0 | 0.63 Comm | 0.27255 | 0.27255 | 0.27255 | 0.0 | 1.82 Output | 0.00083208 | 0.00083208 | 0.00083208 | 0.0 | 0.01 Modify | 0.0029757 | 0.0029757 | 0.0029757 | 0.0 | 0.02 Other | | 0.6087 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74850 ave 74850 max 74850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74850 Ave neighs/atom = 645.259 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 : 1682183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1682183 -200.19376 -200.19376 6.9312081 -21.883616 4.2731216 38.404119 -200.19376 0 1682200 -200.19393 -200.19393 -0.70328077 -0.093669685 -1.1036991 -0.91247349 -200.19393 0 1682300 -200.19396 -200.19396 1.0081534 1.3373989 0.8548374 0.83222388 -200.19396 0 1682400 -200.19396 -200.19396 -0.043471537 -0.12019003 0.0011449462 -0.011369527 -200.19396 0 1682500 -200.19396 -200.19396 -0.16972691 -0.15245966 -0.18967324 -0.16704784 -200.19396 0 1682600 -200.19396 -200.19396 0.0029956553 0.017647519 0.0087156842 -0.017376238 -200.19396 0 1682700 -200.19396 -200.19396 0.0021270911 0.01064946 0.00031812735 -0.0045863145 -200.19396 0 1682772 -200.19396 -200.19396 -0.00030426534 0.0052060442 -0.0010251508 -0.0050936894 -200.19396 0 Loop time of 6.21442 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 = -200.193759129 -200.193959958 -200.193959958 Force two-norm initial, final = 0.182484 3.38283e-05 Force max component initial, final = 0.155737 2.11153e-05 Final line search alpha, max atom move = 1 2.11153e-05 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7687 | 5.7687 | 5.7687 | 0.0 | 92.83 Neigh | 0.058117 | 0.058117 | 0.058117 | 0.0 | 0.94 Comm | 0.11637 | 0.11637 | 0.11637 | 0.0 | 1.87 Output | 0.00039816 | 0.00039816 | 0.00039816 | 0.0 | 0.01 Modify | 0.0012231 | 0.0012231 | 0.0012231 | 0.0 | 0.02 Other | | 0.2696 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9585 ave 9585 max 9585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74970 ave 74970 max 74970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74970 Ave neighs/atom = 646.293 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1682772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1682772 -200.18522 -200.18522 2.9596079 -9.9726632 1.9311251 16.920362 -200.18522 0 1682800 -200.18526 -200.18526 -0.17148728 -0.27679749 -0.21509023 -0.022574106 -200.18526 0 1682900 -200.18526 -200.18526 -0.056009261 -0.041191043 -0.13661247 0.0097757263 -200.18526 0 1683000 -200.18526 -200.18526 0.096787402 0.019624749 0.079532827 0.19120463 -200.18526 0 1683100 -200.18526 -200.18526 0.25165057 0.40913462 -0.031609597 0.37742669 -200.18526 0 1683200 -200.18526 -200.18526 0.0094374228 0.031784458 0.0093748119 -0.012847001 -200.18526 0 1683300 -200.18526 -200.18526 -0.0024201966 -0.0019132091 -0.00095565425 -0.0043917266 -200.18526 0 1683400 -200.18526 -200.18526 0.00018619753 0.00038762996 0.00066188693 -0.00049092431 -200.18526 0 1683500 -200.18526 -200.18526 4.4468928e-06 6.0934989e-05 5.733914e-05 -0.00010493345 -200.18526 0 1683534 -200.18526 -200.18526 1.7149044e-07 1.398715e-07 1.1439999e-07 2.6019982e-07 -200.18526 0 Loop time of 7.98499 on 1 procs for 762 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.185217188 -200.185260675 -200.185260675 Force two-norm initial, final = 0.0812128 8.49177e-08 Force max component initial, final = 0.0686211 1.94041e-08 Final line search alpha, max atom move = 0.5 9.70205e-09 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.48 | 7.48 | 7.48 | 0.0 | 93.68 Neigh | 0.055398 | 0.055398 | 0.055398 | 0.0 | 0.69 Comm | 0.11663 | 0.11663 | 0.11663 | 0.0 | 1.46 Output | 0.000489 | 0.000489 | 0.000489 | 0.0 | 0.01 Modify | 0.00161 | 0.00161 | 0.00161 | 0.0 | 0.02 Other | | 0.3308 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9574 ave 9574 max 9574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75030 ave 75030 max 75030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75030 Ave neighs/atom = 646.81 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 : 1683534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1683534 -200.18759 -200.18759 -0.79267724 2.5915233 -0.43359394 -4.5359611 -200.18759 0 1683600 -200.1876 -200.1876 -0.065513958 0.011925408 -0.090893352 -0.11757393 -200.1876 0 1683700 -200.1876 -200.1876 -0.085897546 -0.13558253 -0.021454772 -0.10065534 -200.1876 0 1683800 -200.1876 -200.1876 0.044775886 0.050194907 0.05297557 0.031157183 -200.1876 0 1683900 -200.1876 -200.1876 0.0086258987 0.004052458 0.014950223 0.0068750148 -200.1876 0 1683920 -200.1876 -200.1876 -0.0036242859 -0.0028810104 -0.0054794093 -0.002512438 -200.1876 0 Loop time of 4.04145 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 = -200.187591474 -200.187598936 -200.187598936 Force two-norm initial, final = 0.0220249 3.96874e-05 Force max component initial, final = 0.0183963 2.22225e-05 Final line search alpha, max atom move = 1 2.22225e-05 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7791 | 3.7791 | 3.7791 | 0.0 | 93.51 Neigh | 0.028042 | 0.028042 | 0.028042 | 0.0 | 0.69 Comm | 0.058278 | 0.058278 | 0.058278 | 0.0 | 1.44 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.01 Modify | 0.008997 | 0.008997 | 0.008997 | 0.0 | 0.22 Other | | 0.1668 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75002 ave 75002 max 75002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75002 Ave neighs/atom = 646.569 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 : 1683920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1683920 -200.2008 -200.2008 -4.5713553 14.809278 -2.6802783 -25.843066 -200.2008 0 1684000 -200.20089 -200.20089 0.14934253 0.08002391 1.0701343 -0.70213065 -200.20089 0 1684100 -200.20089 -200.20089 0.053654928 0.34442945 0.58155457 -0.76501923 -200.20089 0 1684200 -200.2009 -200.2009 -0.054143977 -0.35250241 -0.16196611 0.35203659 -200.2009 0 1684300 -200.2009 -200.2009 -0.20628054 -0.076087643 -0.50053588 -0.042218112 -200.2009 0 1684400 -200.2009 -200.2009 -0.12372775 -0.085998242 0.074658778 -0.35984378 -200.2009 0 1684500 -200.2009 -200.2009 -0.031566771 0.023222261 -0.010083963 -0.10783861 -200.2009 0 1684600 -200.2009 -200.2009 -0.077965371 -0.063645487 -0.11804057 -0.052210059 -200.2009 0 1684700 -200.2009 -200.2009 0.001825675 0.00067824858 -0.006569493 0.011368269 -200.2009 0 1684800 -200.2009 -200.2009 0.016174071 0.012851447 0.027198029 0.0084727354 -200.2009 0 1684900 -200.2009 -200.2009 -0.001243032 -0.00093473058 -0.0021225812 -0.00067178405 -200.2009 0 1685000 -200.2009 -200.2009 -0.00067013518 -0.00069588146 -0.0006374919 -0.00067703219 -200.2009 0 1685073 -200.2009 -200.2009 -4.3845166e-08 -1.9789442e-08 -5.0906495e-07 3.973189e-07 -200.2009 0 Loop time of 12.0427 on 1 procs for 1153 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.200803359 -200.200897825 -200.200897825 Force two-norm initial, final = 0.122936 7.12957e-09 Force max component initial, final = 0.10481 2.06454e-09 Final line search alpha, max atom move = 0.5 1.03227e-09 Iterations, force evaluations = 1153 2306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.343 | 11.343 | 11.343 | 0.0 | 94.19 Neigh | 0.031531 | 0.031531 | 0.031531 | 0.0 | 0.26 Comm | 0.16565 | 0.16565 | 0.16565 | 0.0 | 1.38 Output | 0.00069928 | 0.00069928 | 0.00069928 | 0.0 | 0.01 Modify | 0.018825 | 0.018825 | 0.018825 | 0.0 | 0.16 Other | | 0.4825 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74818 ave 74818 max 74818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74818 Ave neighs/atom = 644.983 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1685073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1685073 -200.22443 -200.22443 -8.4394818 26.040088 -5.1625179 -46.196015 -200.22443 0 1685100 -200.22469 -200.22469 3.8682236 1.9664963 4.6087393 5.0294353 -200.22469 0 1685200 -200.22472 -200.22472 -0.060885463 -0.020997185 -0.12582097 -0.035838232 -200.22472 0 1685300 -200.22472 -200.22472 0.083059096 0.051588035 0.11556134 0.082027916 -200.22472 0 1685400 -200.22472 -200.22472 0.013155927 0.097596117 -0.034586027 -0.02354231 -200.22472 0 1685500 -200.22472 -200.22472 -0.020055476 -0.019188009 -0.027480028 -0.013498389 -200.22472 0 1685600 -200.22472 -200.22472 0.016189468 0.016905146 0.028371777 0.0032914813 -200.22472 0 1685700 -200.22472 -200.22472 0.01436222 0.018584515 0.029529951 -0.0050278059 -200.22472 0 1685800 -200.22472 -200.22472 -0.0054355001 -0.01479439 -0.0042780266 0.0027659161 -200.22472 0 1685814 -200.22472 -200.22472 0.0077177189 0.0076319768 0.0038163235 0.011704856 -200.22472 0 Loop time of 7.86441 on 1 procs for 741 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.224426728 -200.224721371 -200.224721371 Force two-norm initial, final = 0.218917 6.13894e-05 Force max component initial, final = 0.187344 4.74712e-05 Final line search alpha, max atom move = 1 4.74712e-05 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3495 | 7.3495 | 7.3495 | 0.0 | 93.45 Neigh | 0.11079 | 0.11079 | 0.11079 | 0.0 | 1.41 Comm | 0.10947 | 0.10947 | 0.10947 | 0.0 | 1.39 Output | 0.0004797 | 0.0004797 | 0.0004797 | 0.0 | 0.01 Modify | 0.0015981 | 0.0015981 | 0.0015981 | 0.0 | 0.02 Other | | 0.2925 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9574 ave 9574 max 9574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74834 ave 74834 max 74834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74834 Ave neighs/atom = 645.121 Neighbor list builds = 40 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1685814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1685814 -200.25768 -200.25768 -11.09127 36.802956 -6.5022819 -63.574486 -200.25768 0 1685900 -200.25824 -200.25824 -0.66107544 -1.191865 1.1179618 -1.9093231 -200.25824 0 1686000 -200.25825 -200.25825 0.039529722 0.20278765 -0.1688127 0.084614216 -200.25825 0 1686100 -200.25825 -200.25825 -0.023700166 -0.154284 0.11674703 -0.033563533 -200.25825 0 1686200 -200.25825 -200.25825 0.062789539 -0.10316289 0.30009748 -0.0085659764 -200.25825 0 1686300 -200.25825 -200.25825 0.090720738 0.080069552 0.12239145 0.069701216 -200.25825 0 1686400 -200.25825 -200.25825 -0.035019859 -0.022478153 -0.043628075 -0.038953348 -200.25825 0 1686500 -200.25825 -200.25825 0.023451636 0.03028656 0.03210214 0.0079662087 -200.25825 0 1686600 -200.25825 -200.25825 -0.012274311 -0.0070916656 -0.011872921 -0.017858346 -200.25825 0 1686700 -200.25825 -200.25825 0.0003904393 0.00044040467 0.0033720876 -0.0026411743 -200.25825 0 1686800 -200.25825 -200.25825 -0.0004594434 -0.00029092677 -0.00044562545 -0.00064177797 -200.25825 0 1686871 -200.25825 -200.25825 -2.9078905e-08 8.5252004e-07 -1.0647767e-06 1.2501994e-07 -200.25825 0 Loop time of 11.2609 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.257681194 -200.258253291 -200.258253291 Force two-norm initial, final = 0.303015 5.80753e-08 Force max component initial, final = 0.257798 1.2796e-08 Final line search alpha, max atom move = 0.5 6.39801e-09 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.352 | 10.352 | 10.352 | 0.0 | 91.92 Neigh | 0.23894 | 0.23894 | 0.23894 | 0.0 | 2.12 Comm | 0.17998 | 0.17998 | 0.17998 | 0.0 | 1.60 Output | 0.00059032 | 0.00059032 | 0.00059032 | 0.0 | 0.01 Modify | 0.0022664 | 0.0022664 | 0.0022664 | 0.0 | 0.02 Other | | 0.4876 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74834 ave 74834 max 74834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74834 Ave neighs/atom = 645.121 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 : 1686871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1686871 -200.29933 -200.29933 -14.297253 44.923696 -8.4553073 -79.360148 -200.29933 0 1686900 -200.30008 -200.30008 -0.58593307 5.4778759 -8.8629124 1.6272373 -200.30008 0 1687000 -200.30021 -200.30021 -0.098242241 -0.22140587 0.41507099 -0.48839185 -200.30021 0 1687100 -200.30022 -200.30022 -0.94070248 -1.3434923 -1.4479309 -0.030684237 -200.30022 0 1687200 -200.30023 -200.30023 -0.07308183 -0.1088147 -0.093776226 -0.016654567 -200.30023 0 1687300 -200.30023 -200.30023 0.03430726 0.013453103 0.09913266 -0.0096639817 -200.30023 0 1687400 -200.30023 -200.30023 0.067288444 0.067565386 0.086443315 0.047856631 -200.30023 0 1687500 -200.30023 -200.30023 0.043848115 0.028023367 0.050535614 0.052985363 -200.30023 0 1687600 -200.30023 -200.30023 0.0087831023 0.0038515596 0.012219622 0.010278125 -200.30023 0 1687700 -200.30023 -200.30023 0.0076842118 0.0061091389 0.010014459 0.0069290369 -200.30023 0 1687800 -200.30023 -200.30023 0.00092558151 0.0044589171 0.0030925549 -0.0047747274 -200.30023 0 1687813 -200.30023 -200.30023 0.005025008 0.00088392556 0.0052999642 0.0088911342 -200.30023 0 Loop time of 10.052 on 1 procs for 942 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.299330565 -200.300226865 -200.300226865 Force two-norm initial, final = 0.376271 4.9482e-05 Force max component initial, final = 0.321774 3.60547e-05 Final line search alpha, max atom move = 1 3.60547e-05 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2876 | 9.2876 | 9.2876 | 0.0 | 92.40 Neigh | 0.20247 | 0.20247 | 0.20247 | 0.0 | 2.01 Comm | 0.15154 | 0.15154 | 0.15154 | 0.0 | 1.51 Output | 0.00059628 | 0.00059628 | 0.00059628 | 0.0 | 0.01 Modify | 0.0020375 | 0.0020375 | 0.0020375 | 0.0 | 0.02 Other | | 0.4078 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74674 ave 74674 max 74674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74674 Ave neighs/atom = 643.741 Neighbor list builds = 70 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1687813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1687813 -200.34761 -200.34761 -16.162851 51.394876 -9.257349 -90.626081 -200.34761 0 1687900 -200.34877 -200.34877 0.76266014 0.47356631 2.5605232 -0.74610906 -200.34877 0 1688000 -200.34881 -200.34881 -0.035701682 0.063961583 0.0060856865 -0.17715232 -200.34881 0 1688100 -200.34881 -200.34881 0.11241273 0.078958798 0.023917751 0.23436163 -200.34881 0 1688200 -200.34881 -200.34881 0.0075201417 0.0084104447 0.0059135992 0.0082363812 -200.34881 0 1688300 -200.34881 -200.34881 -0.0036290688 -0.01211526 -0.0023946312 0.0036226847 -200.34881 0 1688400 -200.34881 -200.34881 -0.0045960345 0.0090073483 -0.0044892533 -0.018306198 -200.34881 0 1688500 -200.34881 -200.34881 -0.0062979817 -0.0087141585 -0.0047926298 -0.0053871568 -200.34881 0 1688600 -200.34881 -200.34881 -0.00039712 -0.0024381948 -0.0016291698 0.0028760046 -200.34881 0 1688700 -200.34881 -200.34881 0.00056426825 -0.00027390358 0.00020152153 0.0017651868 -200.34881 0 1688800 -200.34881 -200.34881 0.00038043231 0.00065049856 0.00033198003 0.00015881834 -200.34881 0 1688900 -200.34881 -200.34881 0.00014335265 0.00015177921 7.8899517e-05 0.00019937921 -200.34881 0 1689000 -200.34881 -200.34881 -1.6925755e-08 -5.0172007e-08 -1.564525e-07 1.5584725e-07 -200.34881 0 1689073 -200.34881 -200.34881 1.4808823e-08 1.9955919e-09 3.9164559e-09 3.8514421e-08 -200.34881 0 Loop time of 13.4751 on 1 procs for 1260 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.347611997 -200.348809693 -200.348809693 Force two-norm initial, final = 0.429744 2.19921e-10 Force max component initial, final = 0.3674 1.56162e-10 Final line search alpha, max atom move = 1 1.56162e-10 Iterations, force evaluations = 1260 2519 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.299 | 12.299 | 12.299 | 0.0 | 91.28 Neigh | 0.36952 | 0.36952 | 0.36952 | 0.0 | 2.74 Comm | 0.25651 | 0.25651 | 0.25651 | 0.0 | 1.90 Output | 0.00075984 | 0.00075984 | 0.00075984 | 0.0 | 0.01 Modify | 0.0027025 | 0.0027025 | 0.0027025 | 0.0 | 0.02 Other | | 0.5462 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74726 ave 74726 max 74726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74726 Ave neighs/atom = 644.19 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 : 1689073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1689073 -200.40019 -200.40019 -17.217652 55.198812 -9.737378 -97.114389 -200.40019 0 1689100 -200.40147 -200.40147 -7.2332243 -1.7309135 -16.150287 -3.8184725 -200.40147 0 1689200 -200.40158 -200.40158 -0.53306693 -1.3467452 -0.56713606 0.31468048 -200.40158 0 1689300 -200.40159 -200.40159 0.23137295 0.91077342 -0.78410869 0.56745413 -200.40159 0 1689400 -200.40159 -200.40159 0.3004333 -0.19483488 0.065668506 1.0304663 -200.40159 0 1689500 -200.4016 -200.4016 -0.017796128 0.023851641 0.0058447412 -0.083084768 -200.4016 0 1689600 -200.4016 -200.4016 -0.014052089 -0.015309891 -0.011198431 -0.015647946 -200.4016 0 1689700 -200.4016 -200.4016 0.0019450625 0.00055703555 0.0014189494 0.0038592026 -200.4016 0 1689800 -200.4016 -200.4016 0.00051516819 0.0022653079 0.0017476466 -0.0024674499 -200.4016 0 1689900 -200.4016 -200.4016 0.0012700836 0.0024136172 0.0025293686 -0.0011327349 -200.4016 0 1690000 -200.4016 -200.4016 0.0009475054 0.0021028034 0.0021765752 -0.0014368624 -200.4016 0 1690100 -200.4016 -200.4016 0.00056746859 0.0013567056 0.0013201595 -0.0009744593 -200.4016 0 1690200 -200.4016 -200.4016 0.0014521635 0.00088601204 0.0030095487 0.00046092973 -200.4016 0 1690224 -200.4016 -200.4016 -1.14158e-07 -4.9044617e-05 4.7296626e-05 1.4055166e-06 -200.4016 0 Loop time of 12.2675 on 1 procs for 1151 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.400187756 -200.401598575 -200.401598575 Force two-norm initial, final = 0.460718 5.36215e-07 Force max component initial, final = 0.393635 1.98698e-07 Final line search alpha, max atom move = 0.5 9.9349e-08 Iterations, force evaluations = 1151 2302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.274 | 11.274 | 11.274 | 0.0 | 91.91 Neigh | 0.23329 | 0.23329 | 0.23329 | 0.0 | 1.90 Comm | 0.20772 | 0.20772 | 0.20772 | 0.0 | 1.69 Output | 0.00075412 | 0.00075412 | 0.00075412 | 0.0 | 0.01 Modify | 0.0024681 | 0.0024681 | 0.0024681 | 0.0 | 0.02 Other | | 0.5488 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74750 ave 74750 max 74750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74750 Ave neighs/atom = 644.397 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 : 1690224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1690224 -200.45409 -200.45409 -17.567141 55.097147 -9.3656408 -98.432929 -200.45409 0 1690300 -200.45552 -200.45552 -4.7527446 -4.0007219 -4.4279475 -5.8295643 -200.45552 0 1690400 -200.45556 -200.45556 1.1338168 1.9566298 1.1248298 0.31999085 -200.45556 0 1690500 -200.45557 -200.45557 0.29703722 0.42044062 0.7965289 -0.32585784 -200.45557 0 1690600 -200.45557 -200.45557 -0.025055457 -0.13638494 -0.015686854 0.07690542 -200.45557 0 1690700 -200.45557 -200.45557 -0.16612518 -0.20519554 -0.27573533 -0.01744468 -200.45557 0 1690800 -200.45557 -200.45557 0.057601985 0.079381398 0.051217676 0.04220688 -200.45557 0 1690900 -200.45557 -200.45557 0.03998239 0.096395393 -0.044749033 0.06830081 -200.45557 0 1691000 -200.45557 -200.45557 -0.00085595918 -0.0023355412 -0.0055168356 0.0052844993 -200.45557 0 1691100 -200.45557 -200.45557 -5.6889017e-05 -7.0920794e-05 -8.4991824e-05 -1.4754433e-05 -200.45557 0 1691106 -200.45557 -200.45557 0.00022864391 0.00013219364 3.89366e-05 0.00051480149 -200.45557 0 Loop time of 9.93693 on 1 procs for 882 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.454089067 -200.45557217 -200.45557217 Force two-norm initial, final = 0.465121 2.17915e-06 Force max component initial, final = 0.398909 2.08668e-06 Final line search alpha, max atom move = 1 2.08668e-06 Iterations, force evaluations = 882 1763 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6561 | 8.6561 | 8.6561 | 0.0 | 87.11 Neigh | 0.71365 | 0.71365 | 0.71365 | 0.0 | 7.18 Comm | 0.15759 | 0.15759 | 0.15759 | 0.0 | 1.59 Output | 0.00054598 | 0.00054598 | 0.00054598 | 0.0 | 0.01 Modify | 0.0018613 | 0.0018613 | 0.0018613 | 0.0 | 0.02 Other | | 0.4072 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74774 ave 74774 max 74774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74774 Ave neighs/atom = 644.603 Neighbor list builds = 232 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1691106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1691106 -200.50579 -200.50579 -16.778929 51.42566 -8.4256602 -93.336787 -200.50579 0 1691200 -200.5071 -200.5071 0.72844428 2.048983 5.1973473 -5.0609975 -200.5071 0 1691300 -200.50715 -200.50715 -0.11051821 -1.8451635 1.6360256 -0.1224167 -200.50715 0 1691400 -200.50716 -200.50716 0.039938069 0.42464457 -0.097959764 -0.2068706 -200.50716 0 1691500 -200.50716 -200.50716 0.017425252 -0.18672203 0.21399866 0.02499913 -200.50716 0 1691600 -200.50716 -200.50716 0.0008156506 0.00036895046 0.0013919748 0.00068602658 -200.50716 0 1691700 -200.50716 -200.50716 -0.00046442952 -4.4753016e-05 -0.00077761422 -0.00057092133 -200.50716 0 1691794 -200.50716 -200.50716 4.1489059e-05 5.6783165e-05 3.0599385e-05 3.7084627e-05 -200.50716 0 Loop time of 7.5639 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 = -200.505791373 -200.507156199 -200.507156199 Force two-norm initial, final = 0.439314 3.02e-07 Force max component initial, final = 0.37819 2.29969e-07 Final line search alpha, max atom move = 1 2.29969e-07 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6829 | 6.6829 | 6.6829 | 0.0 | 88.35 Neigh | 0.3974 | 0.3974 | 0.3974 | 0.0 | 5.25 Comm | 0.14738 | 0.14738 | 0.14738 | 0.0 | 1.95 Output | 0.00036383 | 0.00036383 | 0.00036383 | 0.0 | 0.00 Modify | 0.0014353 | 0.0014353 | 0.0014353 | 0.0 | 0.02 Other | | 0.3344 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74818 ave 74818 max 74818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74818 Ave neighs/atom = 644.983 Neighbor list builds = 128 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1691794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1691794 -200.55135 -200.55135 -14.697784 43.809653 -6.4716126 -81.431393 -200.55135 0 1691800 -200.55203 -200.55203 -11.682559 -14.820964 -5.3652293 -14.861484 -200.55203 0 1691900 -200.55241 -200.55241 -0.27353455 1.3030694 -0.18147072 -1.9422023 -200.55241 0 1692000 -200.55241 -200.55241 -0.2313166 -0.38956535 -0.35175383 0.047369376 -200.55241 0 1692100 -200.55241 -200.55241 0.27125791 0.35401028 0.41454593 0.04521752 -200.55241 0 1692200 -200.55241 -200.55241 0.0094901192 0.0016217077 0.058295382 -0.031446732 -200.55241 0 1692300 -200.55241 -200.55241 -0.10207391 -0.179917 -0.10658428 -0.019720443 -200.55241 0 1692400 -200.55241 -200.55241 0.032413923 0.030040933 0.046065605 0.02113523 -200.55241 0 1692500 -200.55241 -200.55241 -0.22671112 -0.25230633 -0.29781115 -0.13001586 -200.55241 0 1692600 -200.55241 -200.55241 -0.0012344586 0.0043736762 0.0037857312 -0.011862783 -200.55241 0 1692700 -200.55241 -200.55241 -0.00010817671 -9.3726423e-05 -8.1566455e-05 -0.00014923725 -200.55241 0 1692800 -200.55241 -200.55241 -2.7379517e-06 -3.0135755e-06 -9.5445891e-07 -4.2458206e-06 -200.55241 0 1692900 -200.55241 -200.55241 -4.619073e-08 -5.192322e-08 -7.1008532e-08 -1.5640438e-08 -200.55241 0 1693000 -200.55241 -200.55241 9.2796849e-09 9.9747534e-09 5.4636672e-09 1.2400634e-08 -200.55241 0 1693100 -200.55241 -200.55241 2.858145e-09 1.5549673e-09 3.5853146e-09 3.4341529e-09 -200.55241 0 1693153 -200.55241 -200.55241 2.9011018e-10 2.3413012e-10 -2.0656695e-10 8.4276737e-10 -200.55241 0 Loop time of 14.5406 on 1 procs for 1359 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.551352578 -200.552413814 -200.552413814 Force two-norm initial, final = 0.38102 4.47418e-12 Force max component initial, final = 0.329896 3.41485e-12 Final line search alpha, max atom move = 1 3.41485e-12 Iterations, force evaluations = 1359 2718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.393 | 13.393 | 13.393 | 0.0 | 92.11 Neigh | 0.33565 | 0.33565 | 0.33565 | 0.0 | 2.31 Comm | 0.26686 | 0.26686 | 0.26686 | 0.0 | 1.84 Output | 0.00087285 | 0.00087285 | 0.00087285 | 0.0 | 0.01 Modify | 0.011093 | 0.011093 | 0.011093 | 0.0 | 0.08 Other | | 0.5334 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74890 ave 74890 max 74890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74890 Ave neighs/atom = 645.603 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 : 1693153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1693153 -200.58681 -200.58681 -11.264009 32.371056 -3.4438225 -62.719259 -200.58681 0 1693200 -200.58742 -200.58742 -0.20243938 -0.4242222 0.86062487 -1.0437208 -200.58742 0 1693300 -200.58744 -200.58744 0.6056776 0.53158977 1.2198984 0.065544609 -200.58744 0 1693400 -200.58745 -200.58745 -0.39752455 -0.12169074 -0.47909254 -0.59179039 -200.58745 0 1693500 -200.58745 -200.58745 0.098025978 0.70301461 0.0062672283 -0.41520391 -200.58745 0 1693600 -200.58746 -200.58746 -0.0021583638 0.026127374 -0.0075510128 -0.025051453 -200.58746 0 1693700 -200.58746 -200.58746 0.019926647 0.027354524 0.01023602 0.022189397 -200.58746 0 1693800 -200.58746 -200.58746 -1.9159112e-05 -0.00017542848 0.00015539447 -3.7443326e-05 -200.58746 0 1693900 -200.58746 -200.58746 -2.7159059e-05 -9.5269013e-06 -0.000120319 4.8368728e-05 -200.58746 0 1693934 -200.58746 -200.58746 6.7020139e-06 4.0832048e-05 -7.9594784e-05 5.8868777e-05 -200.58746 0 Loop time of 8.34957 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 = -200.586814123 -200.587457637 -200.587457637 Force two-norm initial, final = 0.290606 4.36448e-07 Force max component initial, final = 0.254053 3.22399e-07 Final line search alpha, max atom move = 1 3.22399e-07 Iterations, force evaluations = 781 1561 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6713 | 7.6713 | 7.6713 | 0.0 | 91.88 Neigh | 0.15839 | 0.15839 | 0.15839 | 0.0 | 1.90 Comm | 0.14057 | 0.14057 | 0.14057 | 0.0 | 1.68 Output | 0.00050616 | 0.00050616 | 0.00050616 | 0.0 | 0.01 Modify | 0.0016763 | 0.0016763 | 0.0016763 | 0.0 | 0.02 Other | | 0.3771 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74914 ave 74914 max 74914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74914 Ave neighs/atom = 645.81 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 : 1693934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1693934 -200.60875 -200.60875 -7.0291966 17.699845 0.013280049 -38.800715 -200.60875 0 1694000 -200.609 -200.609 1.0846813 1.3560891 0.5281866 1.3697682 -200.609 0 1694100 -200.609 -200.609 0.025389802 -0.034276766 0.070363528 0.040082645 -200.609 0 1694200 -200.609 -200.609 0.040636211 0.039594264 0.10525954 -0.022945169 -200.609 0 1694300 -200.609 -200.609 0.060263902 0.036379071 0.068754163 0.075658472 -200.609 0 1694371 -200.609 -200.609 0.0007309975 -7.7163118e-05 0.001070188 0.0011999676 -200.609 0 Loop time of 4.68606 on 1 procs for 437 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.608751868 -200.609003946 -200.609003946 Force two-norm initial, final = 0.175571 1.04974e-05 Force max component initial, final = 0.157151 4.86058e-06 Final line search alpha, max atom move = 1 4.86058e-06 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2719 | 4.2719 | 4.2719 | 0.0 | 91.16 Neigh | 0.12252 | 0.12252 | 0.12252 | 0.0 | 2.61 Comm | 0.085203 | 0.085203 | 0.085203 | 0.0 | 1.82 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.00 Modify | 0.00090265 | 0.00090265 | 0.00090265 | 0.0 | 0.02 Other | | 0.2053 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9541 ave 9541 max 9541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74706 ave 74706 max 74706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74706 Ave neighs/atom = 644.017 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 : 1694371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1694371 -200.61499 -200.61499 -1.8618237 0.83028221 4.3129913 -10.728745 -200.61499 0 1694400 -200.61501 -200.61501 0.38985061 0.22082436 0.76468414 0.18404332 -200.61501 0 1694500 -200.61501 -200.61501 -0.42491942 -0.49765225 -0.38807467 -0.38903135 -200.61501 0 1694600 -200.61501 -200.61501 0.031511788 0.034238253 -0.018408374 0.078705485 -200.61501 0 1694700 -200.61502 -200.61502 -0.22483001 -0.14922411 -0.21847282 -0.3067931 -200.61502 0 1694800 -200.61502 -200.61502 0.016238921 0.002330322 0.025398812 0.020987628 -200.61502 0 1694900 -200.61502 -200.61502 0.0015343792 0.004070696 -0.002775083 0.0033075245 -200.61502 0 1695000 -200.61502 -200.61502 -0.00038917939 0.00079962996 -0.0010185407 -0.00094862743 -200.61502 0 1695100 -200.61502 -200.61502 0.0010504633 -0.00028960358 0.00035414587 0.0030868476 -200.61502 0 1695200 -200.61502 -200.61502 0.0013149456 0.00083054847 0.0042849277 -0.0011706394 -200.61502 0 1695300 -200.61502 -200.61502 -0.0009287598 -0.0041149207 0.00066491395 0.00066372733 -200.61502 0 1695304 -200.61502 -200.61502 9.0012941e-05 -0.0035696102 0.0018214454 0.0020182036 -200.61502 0 Loop time of 9.81025 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 = -200.614986143 -200.615015277 -200.615015277 Force two-norm initial, final = 0.0481827 1.87896e-05 Force max component initial, final = 0.043451 1.44564e-05 Final line search alpha, max atom move = 1 1.44564e-05 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2214 | 9.2214 | 9.2214 | 0.0 | 94.00 Neigh | 0.078903 | 0.078903 | 0.078903 | 0.0 | 0.80 Comm | 0.14509 | 0.14509 | 0.14509 | 0.0 | 1.48 Output | 0.00058103 | 0.00058103 | 0.00058103 | 0.0 | 0.01 Modify | 0.010086 | 0.010086 | 0.010086 | 0.0 | 0.10 Other | | 0.3542 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74878 ave 74878 max 74878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74878 Ave neighs/atom = 645.5 Neighbor list builds = 32 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1695304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1695304 -200.60505 -200.60505 3.0756909 -16.688183 8.1393868 17.775868 -200.60505 0 1695400 -200.60511 -200.60511 0.0034060254 0.05476764 0.043244181 -0.087793745 -200.60511 0 1695500 -200.60511 -200.60511 -0.14218616 -0.2929651 -0.14714404 0.013550646 -200.60511 0 1695600 -200.60511 -200.60511 -0.01215996 -0.060897094 -0.11394125 0.13835846 -200.60511 0 1695700 -200.60511 -200.60511 0.0014852688 0.0074348472 -0.0042288446 0.0012498039 -200.60511 0 1695800 -200.60511 -200.60511 0.015098669 0.015482776 0.024174489 0.0056387412 -200.60511 0 1695900 -200.60511 -200.60511 0.0001865361 -1.5196087e-05 -0.0001868248 0.0007616292 -200.60511 0 1696000 -200.60511 -200.60511 2.9018909e-05 7.6888237e-05 3.5480112e-05 -2.5311622e-05 -200.60511 0 1696100 -200.60511 -200.60511 -2.9930266e-06 -7.7880187e-08 -4.4441331e-06 -4.4570667e-06 -200.60511 0 1696200 -200.60511 -200.60511 -3.1581791e-08 -4.9236069e-08 1.4672751e-08 -6.0182054e-08 -200.60511 0 1696300 -200.60511 -200.60511 -1.0907862e-09 2.8888213e-09 -2.7976584e-09 -3.3635214e-09 -200.60511 0 1696301 -200.60511 -200.60511 3.1248489e-09 3.7084343e-09 8.4072491e-09 -2.7411368e-09 -200.60511 0 Loop time of 10.4308 on 1 procs for 997 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.605045582 -200.605111193 -200.605111193 Force two-norm initial, final = 0.105299 3.90005e-11 Force max component initial, final = 0.0719903 3.40472e-11 Final line search alpha, max atom move = 1 3.40472e-11 Iterations, force evaluations = 997 1993 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7325 | 9.7325 | 9.7325 | 0.0 | 93.31 Neigh | 0.059944 | 0.059944 | 0.059944 | 0.0 | 0.57 Comm | 0.22316 | 0.22316 | 0.22316 | 0.0 | 2.14 Output | 0.00062156 | 0.00062156 | 0.00062156 | 0.0 | 0.01 Modify | 0.010144 | 0.010144 | 0.010144 | 0.0 | 0.10 Other | | 0.4044 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74878 ave 74878 max 74878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74878 Ave neighs/atom = 645.5 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 : 1696301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1696301 -200.58032 -200.58032 8.0837372 -32.464225 11.838149 44.877289 -200.58032 0 1696400 -200.58065 -200.58065 0.18498591 1.0943833 -0.91930073 0.37987517 -200.58065 0 1696500 -200.58065 -200.58065 -0.97886531 -0.3609451 -0.92555347 -1.6500973 -200.58065 0 1696600 -200.58066 -200.58066 0.30002973 -0.021809518 0.52414684 0.39775186 -200.58066 0 1696700 -200.58066 -200.58066 -0.51810973 -0.44377954 -0.21363325 -0.8969164 -200.58066 0 1696800 -200.58066 -200.58066 0.0028251863 0.042047859 -0.015012374 -0.018559927 -200.58066 0 1696900 -200.58066 -200.58066 0.015380073 0.024311389 -0.01611272 0.03794155 -200.58066 0 1697000 -200.58066 -200.58066 -0.0029876694 -0.0090086655 -0.0064206196 0.006466277 -200.58066 0 1697100 -200.58066 -200.58066 -0.0028759299 -0.0041914703 0.00021248426 -0.0046488036 -200.58066 0 1697189 -200.58066 -200.58066 -0.00024049757 0.00038003084 0.00042340311 -0.0015249267 -200.58066 0 Loop time of 9.4837 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 = -200.580323648 -200.580660104 -200.580660104 Force two-norm initial, final = 0.232261 1.02767e-05 Force max component initial, final = 0.181753 6.17531e-06 Final line search alpha, max atom move = 1 6.17531e-06 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7752 | 8.7752 | 8.7752 | 0.0 | 92.53 Neigh | 0.21023 | 0.21023 | 0.21023 | 0.0 | 2.22 Comm | 0.1372 | 0.1372 | 0.1372 | 0.0 | 1.45 Output | 0.00045586 | 0.00045586 | 0.00045586 | 0.0 | 0.00 Modify | 0.0018318 | 0.0018318 | 0.0018318 | 0.0 | 0.02 Other | | 0.3588 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74854 ave 74854 max 74854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74854 Ave neighs/atom = 645.293 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 : 1697189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1697189 -200.54378 -200.54378 11.933898 -45.770416 14.519954 67.052155 -200.54378 0 1697200 -200.54432 -200.54432 -1.6565512 0.23649574 -1.3787191 -3.8274304 -200.54432 0 1697300 -200.5445 -200.5445 -0.081187428 -0.46113259 1.2902055 -1.0726351 -200.5445 0 1697400 -200.5445 -200.5445 0.016918993 0.82558188 -0.53279439 -0.24203051 -200.5445 0 1697500 -200.5445 -200.5445 -0.16198198 -0.45111948 -0.17476666 0.13994021 -200.5445 0 1697600 -200.5445 -200.5445 -0.00011017386 0.0045277426 0.0035752225 -0.0084334867 -200.5445 0 1697700 -200.5445 -200.5445 -0.0026131383 -0.0094546435 0.0031701909 -0.0015549621 -200.5445 0 1697800 -200.5445 -200.5445 -1.0566162e-05 0.0006741466 -0.00016541533 -0.00054042976 -200.5445 0 1697900 -200.5445 -200.5445 0.00034387224 0.00034645475 0.00034929565 0.00033586633 -200.5445 0 1697948 -200.5445 -200.5445 -1.1412926e-05 4.9623185e-05 -6.8677607e-05 -1.5184357e-05 -200.5445 0 Loop time of 8.15115 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 = -200.543782128 -200.54449927 -200.54449927 Force two-norm initial, final = 0.338335 3.71916e-07 Force max component initial, final = 0.271581 2.78158e-07 Final line search alpha, max atom move = 1 2.78158e-07 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3919 | 7.3919 | 7.3919 | 0.0 | 90.69 Neigh | 0.27032 | 0.27032 | 0.27032 | 0.0 | 3.32 Comm | 0.1241 | 0.1241 | 0.1241 | 0.0 | 1.52 Output | 0.00046611 | 0.00046611 | 0.00046611 | 0.0 | 0.01 Modify | 0.0015473 | 0.0015473 | 0.0015473 | 0.0 | 0.02 Other | | 0.3628 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74718 ave 74718 max 74718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74718 Ave neighs/atom = 644.121 Neighbor list builds = 77 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 : 1697948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1697948 -200.49926 -200.49926 14.818674 -54.300971 16.244292 82.512702 -200.49926 0 1698000 -200.50028 -200.50028 -6.5706741 -7.3252256 -9.4398514 -2.9469454 -200.50028 0 1698100 -200.50032 -200.50032 -0.050319687 -0.024771903 0.098903663 -0.22509082 -200.50032 0 1698200 -200.50032 -200.50032 0.0047956599 -0.091938401 -0.029778252 0.13610363 -200.50032 0 1698300 -200.50032 -200.50032 0.13489364 -0.045980865 0.25973287 0.19092893 -200.50032 0 1698400 -200.50032 -200.50032 0.0282601 0.017530235 0.051631223 0.015618842 -200.50032 0 1698500 -200.50032 -200.50032 -0.00018909515 0.0012605108 -0.0030121116 0.0011843153 -200.50032 0 1698600 -200.50032 -200.50032 -0.00062081534 0.00080957847 0.00054576754 -0.003217792 -200.50032 0 1698700 -200.50032 -200.50032 -1.867772e-07 6.4416601e-06 6.7920042e-06 -1.3793996e-05 -200.50032 0 1698800 -200.50032 -200.50032 -6.8361744e-08 -3.2956342e-07 -6.4072863e-08 1.8855105e-07 -200.50032 0 1698837 -200.50032 -200.50032 2.5317108e-09 4.2686714e-09 1.4275121e-08 -1.094866e-08 -200.50032 0 Loop time of 9.4399 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 = -200.499261998 -200.500319684 -200.500319684 Force two-norm initial, final = 0.41081 1.27275e-10 Force max component initial, final = 0.334237 5.78242e-11 Final line search alpha, max atom move = 1 5.78242e-11 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7315 | 8.7315 | 8.7315 | 0.0 | 92.50 Neigh | 0.12655 | 0.12655 | 0.12655 | 0.0 | 1.34 Comm | 0.17527 | 0.17527 | 0.17527 | 0.0 | 1.86 Output | 0.00051498 | 0.00051498 | 0.00051498 | 0.0 | 0.01 Modify | 0.001812 | 0.001812 | 0.001812 | 0.0 | 0.02 Other | | 0.4043 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74738 ave 74738 max 74738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74738 Ave neighs/atom = 644.293 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 : 1698837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1698837 -200.45084 -200.45084 16.55824 -58.620379 16.928766 91.366334 -200.45084 0 1698900 -200.45204 -200.45204 1.4418095 2.0253495 2.9185239 -0.61844489 -200.45204 0 1699000 -200.45208 -200.45208 -0.18192916 -1.4063135 0.37332074 0.48720528 -200.45208 0 1699100 -200.45208 -200.45208 0.13453809 0.0099622288 0.2149069 0.17874513 -200.45208 0 1699200 -200.45209 -200.45209 0.052507138 -0.014556769 0.051465364 0.12061282 -200.45209 0 1699300 -200.45209 -200.45209 -0.037994371 -0.018407936 -0.022487735 -0.073087443 -200.45209 0 1699400 -200.45209 -200.45209 -0.037744952 -0.049350937 -0.068455622 0.004571703 -200.45209 0 1699500 -200.45209 -200.45209 -0.0007591324 0.0032586747 -0.015378043 0.0098419713 -200.45209 0 1699600 -200.45209 -200.45209 0.0024051894 0.018846181 0.0054698181 -0.017100431 -200.45209 0 1699700 -200.45209 -200.45209 -0.00047016422 -0.00046607846 -0.00047015172 -0.00047426249 -200.45209 0 1699800 -200.45209 -200.45209 0.00026431776 -0.00051315005 -0.0010163516 0.0023224549 -200.45209 0 1699894 -200.45209 -200.45209 -5.2346342e-08 2.9393956e-06 -3.8577819e-06 7.6134726e-07 -200.45209 0 Loop time of 11.3838 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.450835652 -200.452085842 -200.452085842 Force two-norm initial, final = 0.450921 1.65923e-06 Force max component initial, final = 0.370153 3.88093e-07 Final line search alpha, max atom move = 0.5 1.94047e-07 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.444 | 10.444 | 10.444 | 0.0 | 91.74 Neigh | 0.2882 | 0.2882 | 0.2882 | 0.0 | 2.53 Comm | 0.18498 | 0.18498 | 0.18498 | 0.0 | 1.62 Output | 0.00061035 | 0.00061035 | 0.00061035 | 0.0 | 0.01 Modify | 0.0021577 | 0.0021577 | 0.0021577 | 0.0 | 0.02 Other | | 0.4639 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74706 ave 74706 max 74706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74706 Ave neighs/atom = 644.017 Neighbor list builds = 109 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 : 1699894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1699894 -200.40228 -200.40228 16.502991 -59.357788 16.511552 92.355208 -200.40228 0 1699900 -200.40311 -200.40311 2.0756113 7.7200346 0.30170668 -1.7949073 -200.40311 0 1700000 -200.40353 -200.40353 -0.13803636 1.4048278 -0.79828663 -1.0206502 -200.40353 0 1700100 -200.40354 -200.40354 0.13162754 0.18135905 -0.10386665 0.31739024 -200.40354 0 1700200 -200.40354 -200.40354 -0.10961774 -0.39435557 -0.0055961514 0.071098502 -200.40354 0 1700300 -200.40354 -200.40354 0.026212 0.061041905 0.087965736 -0.070371641 -200.40354 0 1700400 -200.40354 -200.40354 9.5240087e-06 0.00851584 0.0069061972 -0.015393465 -200.40354 0 1700500 -200.40354 -200.40354 -0.0023861983 -0.001834847 -0.0017443617 -0.0035793863 -200.40354 0 1700600 -200.40354 -200.40354 0.00040290119 0.00039035755 0.00041581915 0.00040252688 -200.40354 0 1700700 -200.40354 -200.40354 8.442231e-08 4.0580995e-07 -7.3041912e-07 5.778761e-07 -200.40354 0 1700800 -200.40354 -200.40354 -1.9169576e-07 -5.3009832e-08 -3.076095e-07 -2.1446796e-07 -200.40354 0 1700900 -200.40354 -200.40354 -3.5593776e-09 3.3689995e-09 -2.1240004e-08 7.1928713e-09 -200.40354 0 1700903 -200.40354 -200.40354 -1.2263232e-10 1.0910136e-09 -3.1051904e-09 1.6462798e-09 -200.40354 0 Loop time of 10.7248 on 1 procs for 1009 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.402284219 -200.403538872 -200.403538872 Force two-norm initial, final = 0.455703 2.23432e-11 Force max component initial, final = 0.374217 1.25822e-11 Final line search alpha, max atom move = 1 1.25822e-11 Iterations, force evaluations = 1009 2017 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8892 | 9.8892 | 9.8892 | 0.0 | 92.21 Neigh | 0.2209 | 0.2209 | 0.2209 | 0.0 | 2.06 Comm | 0.19971 | 0.19971 | 0.19971 | 0.0 | 1.86 Output | 0.00062966 | 0.00062966 | 0.00062966 | 0.0 | 0.01 Modify | 0.002053 | 0.002053 | 0.002053 | 0.0 | 0.02 Other | | 0.4122 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74746 ave 74746 max 74746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74746 Ave neighs/atom = 644.362 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 : 1700903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1700903 -200.35681 -200.35681 15.792057 -55.643428 15.173807 87.845791 -200.35681 0 1701000 -200.3579 -200.3579 0.029588513 -0.58085225 0.10016209 0.5694557 -200.3579 0 1701100 -200.35791 -200.35791 0.010392961 0.047517863 -0.14775055 0.13141157 -200.35791 0 1701200 -200.35791 -200.35791 -0.1173456 0.082095558 -0.26860936 -0.16552299 -200.35791 0 1701300 -200.35791 -200.35791 0.024162905 0.040641194 -0.0011962609 0.033043782 -200.35791 0 1701400 -200.35791 -200.35791 -0.028063895 -0.034533417 -0.00355952 -0.046098749 -200.35791 0 1701500 -200.35791 -200.35791 -0.00084311971 -0.016396531 -0.068499977 0.08236715 -200.35791 0 1701600 -200.35791 -200.35791 -0.011302376 -0.0037586277 -0.051547708 0.021399207 -200.35791 0 1701681 -200.35791 -200.35791 0.00038809998 -0.0016048478 0.0024252314 0.00034391632 -200.35791 0 Loop time of 8.38779 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 = -200.356811669 -200.357914643 -200.357914643 Force two-norm initial, final = 0.431349 2.09014e-05 Force max component initial, final = 0.356002 9.82869e-06 Final line search alpha, max atom move = 1 9.82869e-06 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6316 | 7.6316 | 7.6316 | 0.0 | 90.98 Neigh | 0.22523 | 0.22523 | 0.22523 | 0.0 | 2.69 Comm | 0.12756 | 0.12756 | 0.12756 | 0.0 | 1.52 Output | 0.00040102 | 0.00040102 | 0.00040102 | 0.0 | 0.00 Modify | 0.0015388 | 0.0015388 | 0.0015388 | 0.0 | 0.02 Other | | 0.4015 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74694 ave 74694 max 74694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74694 Ave neighs/atom = 643.914 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 : 1701681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1701681 -200.317 -200.317 13.746005 -48.858543 13.002514 77.094044 -200.317 0 1701700 -200.31773 -200.31773 1.9157828 -0.89759081 2.10059 4.5443491 -200.31773 0 1701800 -200.31781 -200.31781 -0.19993323 -1.0305957 1.9023626 -1.4715667 -200.31781 0 1701900 -200.31785 -200.31785 0.084722189 0.061212872 -0.1708284 0.3637821 -200.31785 0 1702000 -200.31785 -200.31785 0.17683796 0.096124732 -0.042609001 0.47699816 -200.31785 0 1702100 -200.31785 -200.31785 -0.042868928 -0.014939338 0.02515999 -0.13882744 -200.31785 0 1702200 -200.31785 -200.31785 0.051974426 0.074969187 0.0073189352 0.073635157 -200.31785 0 1702300 -200.31785 -200.31785 -0.055361666 -0.041901601 -0.032402902 -0.091780496 -200.31785 0 1702384 -200.31785 -200.31785 0.00059802135 0.00032079029 -0.00074785245 0.0022211262 -200.31785 0 Loop time of 8.00715 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 = -200.317003061 -200.317849392 -200.317849392 Force two-norm initial, final = 0.378491 2.23127e-05 Force max component initial, final = 0.312479 9.00151e-06 Final line search alpha, max atom move = 1 9.00151e-06 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8735 | 6.8735 | 6.8735 | 0.0 | 85.84 Neigh | 0.60748 | 0.60748 | 0.60748 | 0.0 | 7.59 Comm | 0.17608 | 0.17608 | 0.17608 | 0.0 | 2.20 Output | 0.00042033 | 0.00042033 | 0.00042033 | 0.0 | 0.01 Modify | 0.0014498 | 0.0014498 | 0.0014498 | 0.0 | 0.02 Other | | 0.3482 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74702 ave 74702 max 74702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74702 Ave neighs/atom = 643.983 Neighbor list builds = 206 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1702384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1702384 -200.28483 -200.28483 10.889643 -40.100229 10.29748 62.471679 -200.28483 0 1702400 -200.28526 -200.28526 0.87083184 4.7360969 1.0001951 -3.1237964 -200.28526 0 1702500 -200.28535 -200.28535 0.96593268 -0.99168275 0.16494735 3.7245334 -200.28535 0 1702600 -200.28538 -200.28538 -0.084373465 0.33190591 0.10126237 -0.68628868 -200.28538 0 1702700 -200.28538 -200.28538 -0.12286857 0.082882155 -0.15388816 -0.29759971 -200.28538 0 1702800 -200.28538 -200.28538 0.016842299 0.074673415 0.018240873 -0.04238739 -200.28538 0 1702900 -200.28538 -200.28538 0.029235641 0.043826743 0.024668754 0.019211426 -200.28538 0 1703000 -200.28538 -200.28538 -0.050465894 -0.063329927 0.0048958642 -0.09296362 -200.28538 0 1703100 -200.28538 -200.28538 -0.014724014 -0.033936189 -0.016756496 0.0065206416 -200.28538 0 1703200 -200.28538 -200.28538 0.0073662972 0.01613456 0.017308838 -0.011344506 -200.28538 0 1703300 -200.28538 -200.28538 -0.00017966246 0.0020045198 -0.0050524386 0.0025089314 -200.28538 0 1703400 -200.28538 -200.28538 -0.0011185833 -0.0013116646 0.0013563028 -0.0034003883 -200.28538 0 1703500 -200.28538 -200.28538 0.0013827482 0.0016623264 0.00060537759 0.0018805407 -200.28538 0 1703555 -200.28538 -200.28538 0.0013387692 0.00035933673 0.0021260194 0.0015309516 -200.28538 0 Loop time of 12.4657 on 1 procs for 1171 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.284827083 -200.28537918 -200.28537918 Force two-norm initial, final = 0.307696 1.08572e-05 Force max component initial, final = 0.253245 8.61843e-06 Final line search alpha, max atom move = 1 8.61843e-06 Iterations, force evaluations = 1171 2342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.484 | 11.484 | 11.484 | 0.0 | 92.12 Neigh | 0.23909 | 0.23909 | 0.23909 | 0.0 | 1.92 Comm | 0.17791 | 0.17791 | 0.17791 | 0.0 | 1.43 Output | 0.0007298 | 0.0007298 | 0.0007298 | 0.0 | 0.01 Modify | 0.0023913 | 0.0023913 | 0.0023913 | 0.0 | 0.02 Other | | 0.5617 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74634 ave 74634 max 74634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74634 Ave neighs/atom = 643.397 Neighbor list builds = 84 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 : 1703555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1703555 -200.26165 -200.26165 8.5137068 -28.107197 7.6408982 46.007419 -200.26165 0 1703600 -200.26193 -200.26193 -0.18177366 -0.3220196 0.12610163 -0.34940301 -200.26193 0 1703700 -200.26194 -200.26194 -0.028851842 -0.1227058 -0.19084291 0.22699319 -200.26194 0 1703800 -200.26194 -200.26194 0.051572318 0.025146465 0.036135528 0.09343496 -200.26194 0 1703900 -200.26194 -200.26194 -0.12875559 -0.2203334 0.047617572 -0.21355094 -200.26194 0 1704000 -200.26194 -200.26194 -0.0039949588 0.019650528 -0.058846346 0.027210942 -200.26194 0 1704100 -200.26194 -200.26194 0.017060356 0.010365418 0.015194381 0.025621268 -200.26194 0 1704200 -200.26194 -200.26194 0.0054726603 0.0010231037 -0.010287578 0.025682455 -200.26194 0 1704300 -200.26194 -200.26194 -0.0037688667 -0.0013396032 -0.020966215 0.010999218 -200.26194 0 1704400 -200.26194 -200.26194 0.0052216233 0.012050679 -0.0042566772 0.0078708679 -200.26194 0 1704500 -200.26194 -200.26194 0.0010172856 0.0012975353 0.00070430882 0.0010500127 -200.26194 0 1704600 -200.26194 -200.26194 0.00046630416 0.00059366524 0.00032938598 0.00047586124 -200.26194 0 1704700 -200.26194 -200.26194 -0.00051489511 -0.00022822579 -0.00045489122 -0.00086156832 -200.26194 0 1704800 -200.26194 -200.26194 0.00025919339 0.00041041724 0.00032972022 3.7442702e-05 -200.26194 0 1704865 -200.26194 -200.26194 0.00017260849 0.00015360493 0.00014597859 0.00021824194 -200.26194 0 Loop time of 13.7747 on 1 procs for 1310 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.26165271 -200.261943832 -200.261943832 Force two-norm initial, final = 0.22356 1.28013e-06 Force max component initial, final = 0.186522 8.84728e-07 Final line search alpha, max atom move = 1 8.84728e-07 Iterations, force evaluations = 1310 2619 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.808 | 12.808 | 12.808 | 0.0 | 92.98 Neigh | 0.11997 | 0.11997 | 0.11997 | 0.0 | 0.87 Comm | 0.23414 | 0.23414 | 0.23414 | 0.0 | 1.70 Output | 0.00076628 | 0.00076628 | 0.00076628 | 0.0 | 0.01 Modify | 0.014929 | 0.014929 | 0.014929 | 0.0 | 0.11 Other | | 0.5968 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9574 ave 9574 max 9574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74734 ave 74734 max 74734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74734 Ave neighs/atom = 644.259 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 : 1704865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1704865 -200.2484 -200.2484 4.5823672 -16.37596 4.2271379 25.895924 -200.2484 0 1704900 -200.24849 -200.24849 -2.7895473 -0.38664724 -4.9319594 -3.0500351 -200.24849 0 1705000 -200.24849 -200.24849 0.051331962 -0.0012841723 -0.42783702 0.58311708 -200.24849 0 1705100 -200.24849 -200.24849 0.0060381752 -0.026180251 0.02043903 0.023855748 -200.24849 0 1705200 -200.24849 -200.24849 0.017259538 0.0011241233 0.024164221 0.026490271 -200.24849 0 1705300 -200.24849 -200.24849 0.0004438297 0.0018070423 0.00024581434 -0.00072136756 -200.24849 0 1705400 -200.24849 -200.24849 0.0022995976 0.0031715282 0.0023178361 0.0014094287 -200.24849 0 1705500 -200.24849 -200.24849 4.0131947e-05 -3.1769994e-05 0.00011389658 3.8269258e-05 -200.24849 0 1705600 -200.24849 -200.24849 3.4832896e-07 2.4072345e-06 2.0458629e-06 -3.4081105e-06 -200.24849 0 1705700 -200.24849 -200.24849 -2.0754734e-07 -2.1692572e-07 -1.991532e-07 -2.0656308e-07 -200.24849 0 1705800 -200.24849 -200.24849 5.5908722e-09 9.2747855e-08 -5.6309747e-08 -1.9665491e-08 -200.24849 0 1705900 -200.24849 -200.24849 3.6000174e-10 -2.0226497e-09 2.2538469e-09 8.4880807e-10 -200.24849 0 1705909 -200.24849 -200.24849 -1.6552766e-10 -1.0235357e-10 -3.277159e-10 -6.6513521e-11 -200.24849 0 Loop time of 11.0149 on 1 procs for 1044 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.248397333 -200.248494991 -200.248494991 Force two-norm initial, final = 0.127062 2.31526e-12 Force max component initial, final = 0.104995 1.32875e-12 Final line search alpha, max atom move = 1 1.32875e-12 Iterations, force evaluations = 1044 2087 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.293 | 10.293 | 10.293 | 0.0 | 93.45 Neigh | 0.091119 | 0.091119 | 0.091119 | 0.0 | 0.83 Comm | 0.1827 | 0.1827 | 0.1827 | 0.0 | 1.66 Output | 0.00064397 | 0.00064397 | 0.00064397 | 0.0 | 0.01 Modify | 0.0021214 | 0.0021214 | 0.0021214 | 0.0 | 0.02 Other | | 0.4449 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9574 ave 9574 max 9574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74846 ave 74846 max 74846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74846 Ave neighs/atom = 645.224 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 : 1705909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1705909 -200.24555 -200.24555 0.69118937 -3.9292587 0.82747503 5.1753518 -200.24555 0 1706000 -200.24555 -200.24555 0.037782759 -0.11171372 -0.060300542 0.28536254 -200.24555 0 1706100 -200.24555 -200.24555 0.015164149 -0.027607817 -0.060087663 0.13318793 -200.24555 0 1706200 -200.24555 -200.24555 -0.12022307 -0.070903437 -0.061883648 -0.22788214 -200.24555 0 1706300 -200.24555 -200.24555 -0.053566925 -0.044797122 -0.045201002 -0.070702652 -200.24555 0 1706400 -200.24555 -200.24555 -0.0050113255 -0.015332319 0.032613698 -0.032315355 -200.24555 0 1706500 -200.24555 -200.24555 -0.0018938895 -0.02773224 -0.00024006519 0.022290637 -200.24555 0 1706600 -200.24555 -200.24555 0.0072641542 0.010033332 0.026981355 -0.015222224 -200.24555 0 1706700 -200.24555 -200.24555 -5.4568198e-06 -0.00019935998 0.00033599243 -0.00015300291 -200.24555 0 1706800 -200.24555 -200.24555 3.9076509e-06 1.209772e-05 -1.8815824e-06 1.5068147e-06 -200.24555 0 1706866 -200.24555 -200.24555 -2.2659688e-08 9.146379e-08 -8.1324196e-08 -7.8118659e-08 -200.24555 0 Loop time of 9.99022 on 1 procs for 957 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.245545541 -200.245554101 -200.245554101 Force two-norm initial, final = 0.0272742 7.96767e-10 Force max component initial, final = 0.0209845 3.70869e-10 Final line search alpha, max atom move = 1 3.70869e-10 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.464 | 9.464 | 9.464 | 0.0 | 94.73 Neigh | 0.011988 | 0.011988 | 0.011988 | 0.0 | 0.12 Comm | 0.15931 | 0.15931 | 0.15931 | 0.0 | 1.59 Output | 0.00051594 | 0.00051594 | 0.00051594 | 0.0 | 0.01 Modify | 0.0019395 | 0.0019395 | 0.0019395 | 0.0 | 0.02 Other | | 0.3525 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9574 ave 9574 max 9574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74902 ave 74902 max 74902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74902 Ave neighs/atom = 645.707 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 : 1706866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1706866 -200.25319 -200.25319 -2.5172193 9.3021213 -2.3984292 -14.45535 -200.25319 0 1706900 -200.25322 -200.25322 1.4486337 2.6810854 0.74578022 0.91903551 -200.25322 0 1707000 -200.25323 -200.25323 0.010466867 0.095539251 -0.11046899 0.046330344 -200.25323 0 1707100 -200.25323 -200.25323 -0.018296592 -0.095545266 0.057989478 -0.01733399 -200.25323 0 1707200 -200.25323 -200.25323 0.017818391 0.014103277 -0.016264204 0.055616099 -200.25323 0 1707300 -200.25323 -200.25323 -0.00070481693 0.0032643823 -0.0018723751 -0.003506458 -200.25323 0 1707400 -200.25323 -200.25323 -0.0030139916 -0.0053707864 -0.002721059 -0.00095012944 -200.25323 0 1707500 -200.25323 -200.25323 0.00013228704 0.00035331255 0.00030012386 -0.00025657529 -200.25323 0 1707530 -200.25323 -200.25323 -0.00026469676 -0.00049349748 -0.00018222843 -0.00011836436 -200.25323 0 Loop time of 6.99327 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 = -200.253192167 -200.253226335 -200.253226335 Force two-norm initial, final = 0.0714009 2.42601e-06 Force max component initial, final = 0.0586127 2.00086e-06 Final line search alpha, max atom move = 1 2.00086e-06 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.576 | 6.576 | 6.576 | 0.0 | 94.03 Neigh | 0.047377 | 0.047377 | 0.047377 | 0.0 | 0.68 Comm | 0.11411 | 0.11411 | 0.11411 | 0.0 | 1.63 Output | 0.00041986 | 0.00041986 | 0.00041986 | 0.0 | 0.01 Modify | 0.0013578 | 0.0013578 | 0.0013578 | 0.0 | 0.02 Other | | 0.254 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74830 ave 74830 max 74830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74830 Ave neighs/atom = 645.086 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1707530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1707530 -200.27105 -200.27105 -6.3549322 21.259742 -5.7981955 -34.526343 -200.27105 0 1707600 -200.27121 -200.27121 1.6841309 1.3695008 0.93720055 2.7456913 -200.27121 0 1707700 -200.27122 -200.27122 -0.4682739 -0.61934563 -1.0497194 0.26424333 -200.27122 0 1707800 -200.27122 -200.27122 -0.35739573 -0.35372915 -0.46249248 -0.25596557 -200.27122 0 1707900 -200.27122 -200.27122 0.11862425 0.11082497 0.11027992 0.13476787 -200.27122 0 1708000 -200.27122 -200.27122 0.020182553 0.04594752 0.026011433 -0.011411292 -200.27122 0 1708100 -200.27122 -200.27122 -0.0070471934 0.019338955 0.035224392 -0.075704928 -200.27122 0 1708200 -200.27122 -200.27122 0.0099370836 0.0039405625 0.0047098849 0.021160803 -200.27122 0 1708300 -200.27122 -200.27122 4.8027034e-06 -0.00017184051 0.00018276324 3.4853816e-06 -200.27122 0 1708400 -200.27122 -200.27122 5.1322886e-07 1.2660995e-06 -1.0553601e-06 1.3289472e-06 -200.27122 0 1708500 -200.27122 -200.27122 -4.7567009e-08 -1.1491607e-08 -8.5714943e-08 -4.5494476e-08 -200.27122 0 1708600 -200.27122 -200.27122 2.1489731e-09 6.7285377e-09 -2.752008e-09 2.4703894e-09 -200.27122 0 1708678 -200.27122 -200.27122 1.0747781e-09 -3.1862537e-10 2.5604169e-09 9.8254279e-10 -200.27122 0 Loop time of 12.1465 on 1 procs for 1148 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 = -200.271049298 -200.271219216 -200.271219216 Force two-norm initial, final = 0.1682 1.41301e-11 Force max component initial, final = 0.139992 1.03813e-11 Final line search alpha, max atom move = 1 1.03813e-11 Iterations, force evaluations = 1148 2296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.318 | 11.318 | 11.318 | 0.0 | 93.18 Neigh | 0.11005 | 0.11005 | 0.11005 | 0.0 | 0.91 Comm | 0.22775 | 0.22775 | 0.22775 | 0.0 | 1.88 Output | 0.00062466 | 0.00062466 | 0.00062466 | 0.0 | 0.01 Modify | 0.0023501 | 0.0023501 | 0.0023501 | 0.0 | 0.02 Other | | 0.4873 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74566 ave 74566 max 74566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74566 Ave neighs/atom = 642.81 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 : 1708678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1708678 -200.29845 -200.29845 -9.6520531 32.690628 -8.7249239 -52.921863 -200.29845 0 1708700 -200.29879 -200.29879 -2.4616542 1.1285883 -3.9002262 -4.6133247 -200.29879 0 1708800 -200.29883 -200.29883 -0.26347159 -1.0790672 -0.48331588 0.77196828 -200.29883 0 1708900 -200.29884 -200.29884 -0.055969594 -0.46532623 0.66699599 -0.36957854 -200.29884 0 1709000 -200.29884 -200.29884 -0.039387957 -0.047018656 -0.26237433 0.19122911 -200.29884 0 1709100 -200.29884 -200.29884 0.019670043 0.01755652 0.14788711 -0.1064335 -200.29884 0 1709200 -200.29884 -200.29884 -0.0088394046 0.031441024 -0.010810027 -0.047149211 -200.29884 0 1709300 -200.29884 -200.29884 0.016784173 0.012371873 0.023778911 0.014201736 -200.29884 0 1709400 -200.29884 -200.29884 0.010629515 0.0053653264 0.010579499 0.015943721 -200.29884 0 1709500 -200.29884 -200.29884 0.0066379528 0.0084225532 0.009463567 0.0020277381 -200.29884 0 1709516 -200.29884 -200.29884 0.00055521999 -0.0025453562 -0.00024311243 0.0044541286 -200.29884 0 Loop time of 9.2064 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 = -200.298449942 -200.298844693 -200.298844693 Force two-norm initial, final = 0.257843 2.99458e-05 Force max component initial, final = 0.214564 1.80601e-05 Final line search alpha, max atom move = 1 1.80601e-05 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2033 | 8.2033 | 8.2033 | 0.0 | 89.10 Neigh | 0.38654 | 0.38654 | 0.38654 | 0.0 | 4.20 Comm | 0.17192 | 0.17192 | 0.17192 | 0.0 | 1.87 Output | 0.00052714 | 0.00052714 | 0.00052714 | 0.0 | 0.01 Modify | 0.0017002 | 0.0017002 | 0.0017002 | 0.0 | 0.02 Other | | 0.4424 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74662 ave 74662 max 74662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74662 Ave neighs/atom = 643.638 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 : 1709516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1709516 -200.33427 -200.33427 -12.029661 42.644965 -11.11553 -67.618418 -200.33427 0 1709600 -200.33492 -200.33492 -0.30843235 -0.54770274 0.79204637 -1.1696407 -200.33492 0 1709700 -200.33493 -200.33493 0.52325378 0.84935644 0.44489479 0.27551011 -200.33493 0 1709800 -200.33493 -200.33493 -0.027854203 -0.1070503 -0.064876233 0.088363923 -200.33493 0 1709900 -200.33493 -200.33493 0.15382231 0.099538429 0.27299902 0.088929492 -200.33493 0 1710000 -200.33493 -200.33493 -0.11152778 -0.077651295 -0.0449813 -0.21195076 -200.33493 0 1710100 -200.33493 -200.33493 0.073370295 0.12060075 0.098589593 0.00092054463 -200.33493 0 1710200 -200.33493 -200.33493 0.0038488115 -0.011139622 -0.010698298 0.033384355 -200.33493 0 1710300 -200.33493 -200.33493 0.0077586921 0.015319315 0.018812774 -0.010856013 -200.33493 0 1710400 -200.33493 -200.33493 -0.0027213204 -0.0031981191 -0.0036742449 -0.0012915972 -200.33493 0 1710500 -200.33493 -200.33493 -0.0012675089 0.00016012334 -0.0010626009 -0.002900049 -200.33493 0 1710557 -200.33493 -200.33493 -6.0652118e-05 -0.00011944648 -0.00037735954 0.00031484967 -200.33493 0 Loop time of 11.0996 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 = -200.334265395 -200.334930137 -200.334930137 Force two-norm initial, final = 0.331341 2.22605e-06 Force max component initial, final = 0.274122 1.52977e-06 Final line search alpha, max atom move = 1 1.52977e-06 Iterations, force evaluations = 1041 2082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.214 | 10.214 | 10.214 | 0.0 | 92.02 Neigh | 0.17413 | 0.17413 | 0.17413 | 0.0 | 1.57 Comm | 0.1842 | 0.1842 | 0.1842 | 0.0 | 1.66 Output | 0.0005784 | 0.0005784 | 0.0005784 | 0.0 | 0.01 Modify | 0.0021336 | 0.0021336 | 0.0021336 | 0.0 | 0.02 Other | | 0.5246 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74674 ave 74674 max 74674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74674 Ave neighs/atom = 643.741 Neighbor list builds = 60 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1710557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1710557 -200.37686 -200.37686 -14.172138 50.428245 -13.120996 -79.823665 -200.37686 0 1710600 -200.37771 -200.37771 0.90486914 0.20986131 1.6553527 0.84939343 -200.37771 0 1710700 -200.37779 -200.37779 0.18395846 0.16743673 0.17928944 0.20514922 -200.37779 0 1710800 -200.37779 -200.37779 0.37023314 0.35070215 0.11609202 0.64390525 -200.37779 0 1710900 -200.37779 -200.37779 0.050244452 -0.014189749 0.029578632 0.13534447 -200.37779 0 1711000 -200.37779 -200.37779 -0.06121158 -0.069194662 -0.051228548 -0.063211531 -200.37779 0 1711100 -200.37779 -200.37779 -0.0063426411 -0.0051869015 -0.022331704 0.0084906822 -200.37779 0 1711200 -200.37779 -200.37779 -0.02094804 -0.05924576 -0.02380182 0.020203458 -200.37779 0 1711300 -200.37779 -200.37779 -0.013639646 -0.020032611 -0.0043689021 -0.016517427 -200.37779 0 1711400 -200.37779 -200.37779 0.0041889671 0.0022727501 0.0054468306 0.0048473207 -200.37779 0 1711500 -200.37779 -200.37779 -0.0010016246 -0.00088219222 -0.00088328808 -0.0012393936 -200.37779 0 1711600 -200.37779 -200.37779 8.9262661e-05 0.00010326991 5.2361314e-05 0.00011215676 -200.37779 0 1711700 -200.37779 -200.37779 9.6340674e-07 3.7316321e-07 1.55359e-06 9.6346704e-07 -200.37779 0 1711790 -200.37779 -200.37779 7.3819786e-08 -1.8028479e-08 1.7889006e-07 6.0597779e-08 -200.37779 0 Loop time of 13.0589 on 1 procs for 1233 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.376855743 -200.377794309 -200.377794309 Force two-norm initial, final = 0.391279 8.05263e-10 Force max component initial, final = 0.323563 7.25116e-10 Final line search alpha, max atom move = 1 7.25116e-10 Iterations, force evaluations = 1233 2465 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.193 | 12.193 | 12.193 | 0.0 | 93.37 Neigh | 0.17937 | 0.17937 | 0.17937 | 0.0 | 1.37 Comm | 0.22643 | 0.22643 | 0.22643 | 0.0 | 1.73 Output | 0.00074649 | 0.00074649 | 0.00074649 | 0.0 | 0.01 Modify | 0.0026255 | 0.0026255 | 0.0026255 | 0.0 | 0.02 Other | | 0.4569 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74710 ave 74710 max 74710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74710 Ave neighs/atom = 644.052 Neighbor list builds = 67 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1711790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1711790 -200.42397 -200.42397 -15.500113 55.17939 -14.947554 -86.732177 -200.42397 0 1711800 -200.42479 -200.42479 -35.716688 -9.6023796 -36.212727 -61.334957 -200.42479 0 1711900 -200.42509 -200.42509 -2.3081877 -0.86476027 -5.3095578 -0.75024494 -200.42509 0 1712000 -200.42511 -200.42511 -0.97415408 0.068279596 -1.1384121 -1.8523297 -200.42511 0 1712100 -200.42511 -200.42511 0.59918172 0.25422839 0.70001556 0.84330123 -200.42511 0 1712200 -200.42511 -200.42511 0.38998329 0.041019402 0.3707681 0.75816237 -200.42511 0 1712300 -200.42511 -200.42511 -0.32986033 -0.25272338 -0.46029856 -0.27655905 -200.42511 0 1712400 -200.42512 -200.42512 -0.0037719443 0.0058699066 -0.0023848648 -0.014800875 -200.42512 0 1712500 -200.42512 -200.42512 0.026723246 0.032991867 0.027391221 0.01978665 -200.42512 0 1712600 -200.42512 -200.42512 -0.00026596529 -0.00046625868 5.501052e-05 -0.00038664771 -200.42512 0 1712700 -200.42512 -200.42512 3.4630235e-06 -0.00026621726 6.9078298e-05 0.00020752803 -200.42512 0 1712800 -200.42512 -200.42512 -0.0004007314 -7.4708266e-05 -0.00054982917 -0.00057765676 -200.42512 0 1712817 -200.42512 -200.42512 0.00032615981 0.00029569865 -0.00040393932 0.0010867201 -200.42512 0 Loop time of 11.3459 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 = -200.423971909 -200.425115062 -200.425115062 Force two-norm initial, final = 0.426415 5.08294e-06 Force max component initial, final = 0.351518 4.40509e-06 Final line search alpha, max atom move = 1 4.40509e-06 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.123 | 10.123 | 10.123 | 0.0 | 89.22 Neigh | 0.58137 | 0.58137 | 0.58137 | 0.0 | 5.12 Comm | 0.21101 | 0.21101 | 0.21101 | 0.0 | 1.86 Output | 0.00068092 | 0.00068092 | 0.00068092 | 0.0 | 0.01 Modify | 0.0021856 | 0.0021856 | 0.0021856 | 0.0 | 0.02 Other | | 0.4275 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74730 ave 74730 max 74730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74730 Ave neighs/atom = 644.224 Neighbor list builds = 209 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1712817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1712817 -200.47275 -200.47275 -15.716996 57.237245 -15.847312 -88.540921 -200.47275 0 1712900 -200.47395 -200.47395 0.16945782 0.63468762 0.91932109 -1.0456352 -200.47395 0 1713000 -200.47398 -200.47398 -0.24080286 -0.26353049 -0.099930777 -0.35894732 -200.47398 0 1713100 -200.47398 -200.47398 0.027946807 -0.20841336 0.13236789 0.15988588 -200.47398 0 1713200 -200.47398 -200.47398 0.0099389927 0.0075914813 0.012828857 0.0093966394 -200.47398 0 1713293 -200.47398 -200.47398 -3.2349079e-05 -3.5672223e-05 -4.0798713e-05 -2.05763e-05 -200.47398 0 Loop time of 5.21997 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 = linesearch alpha is zero Energy initial, next-to-last, final = -200.47275298 -200.47397787 -200.47397787 Force two-norm initial, final = 0.437609 3.90126e-07 Force max component initial, final = 0.358792 1.65327e-07 Final line search alpha, max atom move = 0.5 8.26636e-08 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6843 | 4.6843 | 4.6843 | 0.0 | 89.74 Neigh | 0.25481 | 0.25481 | 0.25481 | 0.0 | 4.88 Comm | 0.086833 | 0.086833 | 0.086833 | 0.0 | 1.66 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.00 Modify | 0.00097823 | 0.00097823 | 0.00097823 | 0.0 | 0.02 Other | | 0.1928 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74746 ave 74746 max 74746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74746 Ave neighs/atom = 644.362 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 : 1713293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1713293 -200.51975 -200.51975 -15.168017 55.005587 -15.851056 -84.658582 -200.51975 0 1713300 -200.52048 -200.52048 2.8268039 1.2447562 4.4123895 2.823266 -200.52048 0 1713400 -200.52087 -200.52087 -1.1143149 -2.0268485 -1.4472705 0.13117421 -200.52087 0 1713500 -200.52088 -200.52088 0.73263577 1.1375337 0.7528385 0.30753513 -200.52088 0 1713600 -200.52089 -200.52089 1.0277513 1.1923804 1.4450834 0.44579012 -200.52089 0 1713700 -200.52089 -200.52089 -0.025937986 -0.061065257 -0.04120902 0.024460321 -200.52089 0 1713800 -200.52089 -200.52089 -0.0041197553 0.027000323 0.0055960582 -0.044955647 -200.52089 0 1713900 -200.52089 -200.52089 0.0042265932 0.0044479288 0.0047981507 0.0034337003 -200.52089 0 1714000 -200.52089 -200.52089 -0.00022506346 4.1675645e-05 8.363336e-05 -0.00080049939 -200.52089 0 1714100 -200.52089 -200.52089 -4.6678203e-05 -5.8920401e-05 -5.4672522e-05 -2.6441685e-05 -200.52089 0 1714195 -200.52089 -200.52089 1.9595273e-06 2.5880887e-06 2.2419706e-06 1.0485227e-06 -200.52089 0 Loop time of 9.76532 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 = -200.519746352 -200.520888535 -200.520888535 Force two-norm initial, final = 0.419414 1.45395e-08 Force max component initial, final = 0.343007 1.0481e-08 Final line search alpha, max atom move = 1 1.0481e-08 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8013 | 8.8013 | 8.8013 | 0.0 | 90.13 Neigh | 0.38364 | 0.38364 | 0.38364 | 0.0 | 3.93 Comm | 0.16155 | 0.16155 | 0.16155 | 0.0 | 1.65 Output | 0.00052023 | 0.00052023 | 0.00052023 | 0.0 | 0.01 Modify | 0.0018947 | 0.0018947 | 0.0018947 | 0.0 | 0.02 Other | | 0.4164 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74786 ave 74786 max 74786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74786 Ave neighs/atom = 644.707 Neighbor list builds = 122 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 : 1714195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1714195 -200.56107 -200.56107 -13.30679 49.055895 -15.059878 -73.916387 -200.56107 0 1714200 -200.56161 -200.56161 -24.780714 -5.8858173 -50.202489 -18.253837 -200.56161 0 1714300 -200.56192 -200.56192 0.89286672 -1.1377683 1.7513227 2.0650457 -200.56192 0 1714400 -200.56195 -200.56195 0.57190948 -0.10713775 1.1894982 0.63336794 -200.56195 0 1714500 -200.56196 -200.56196 0.035036455 -0.16674113 0.12537012 0.14648037 -200.56196 0 1714600 -200.56196 -200.56196 -0.0034963746 0.18830621 -0.093409692 -0.10538565 -200.56196 0 1714700 -200.56196 -200.56196 0.012876513 0.030959606 0.00054049946 0.0071294333 -200.56196 0 1714800 -200.56196 -200.56196 -0.00028902066 -0.00026795398 6.6257997e-05 -0.000665366 -200.56196 0 1714900 -200.56196 -200.56196 3.9079355e-08 9.8156488e-07 -1.8594654e-07 -6.7838027e-07 -200.56196 0 1714971 -200.56196 -200.56196 -1.5466531e-07 -3.2424285e-07 -3.0539139e-07 1.656383e-07 -200.56196 0 Loop time of 8.6053 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 = -200.561071609 -200.561961512 -200.561961512 Force two-norm initial, final = 0.369205 1.9426e-09 Force max component initial, final = 0.299439 1.31295e-09 Final line search alpha, max atom move = 1 1.31295e-09 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6823 | 7.6823 | 7.6823 | 0.0 | 89.27 Neigh | 0.46382 | 0.46382 | 0.46382 | 0.0 | 5.39 Comm | 0.1297 | 0.1297 | 0.1297 | 0.0 | 1.51 Output | 0.00052142 | 0.00052142 | 0.00052142 | 0.0 | 0.01 Modify | 0.001631 | 0.001631 | 0.001631 | 0.0 | 0.02 Other | | 0.3273 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74862 ave 74862 max 74862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74862 Ave neighs/atom = 645.362 Neighbor list builds = 168 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 : 1714971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1714971 -200.59275 -200.59275 -10.370027 38.835243 -13.323114 -56.622209 -200.59275 0 1715000 -200.59323 -200.59323 -0.2641439 -0.09025121 0.94997998 -1.6521605 -200.59323 0 1715100 -200.59328 -200.59328 0.12147822 -0.42285336 -0.23430896 1.021597 -200.59328 0 1715200 -200.59328 -200.59328 0.49855388 0.24264139 0.2067604 1.0462599 -200.59328 0 1715300 -200.59328 -200.59328 -0.032175385 0.14482369 -0.12273408 -0.11861577 -200.59328 0 1715400 -200.59328 -200.59328 0.11115742 0.1824438 0.067201779 0.083826676 -200.59328 0 1715500 -200.59328 -200.59328 -0.014659779 -0.016388882 -0.010859744 -0.01673071 -200.59328 0 1715600 -200.59328 -200.59328 0.0024209709 0.0040492175 0.0013637316 0.0018499635 -200.59328 0 1715700 -200.59328 -200.59328 -8.0861463e-05 0.00061729006 -0.00033587494 -0.00052399951 -200.59328 0 1715783 -200.59328 -200.59328 -1.2188798e-07 -1.4161947e-07 -1.26015e-07 -9.802948e-08 -200.59328 0 Loop time of 8.66122 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 = linesearch alpha is zero Energy initial, next-to-last, final = -200.592752371 -200.593284617 -200.593284617 Force two-norm initial, final = 0.286859 8.64911e-09 Force max component initial, final = 0.229351 1.97753e-09 Final line search alpha, max atom move = 0.5 9.88765e-10 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9725 | 7.9725 | 7.9725 | 0.0 | 92.05 Neigh | 0.23304 | 0.23304 | 0.23304 | 0.0 | 2.69 Comm | 0.12905 | 0.12905 | 0.12905 | 0.0 | 1.49 Output | 0.00048566 | 0.00048566 | 0.00048566 | 0.0 | 0.01 Modify | 0.0017068 | 0.0017068 | 0.0017068 | 0.0 | 0.02 Other | | 0.3244 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74902 ave 74902 max 74902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74902 Ave neighs/atom = 645.707 Neighbor list builds = 74 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1715783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1715783 -200.61129 -200.61129 -5.9810547 25.129077 -10.210417 -32.861824 -200.61129 0 1715800 -200.61144 -200.61144 0.8017528 0.52644757 1.555354 0.32345687 -200.61144 0 1715900 -200.61147 -200.61147 0.59693196 0.10587864 0.57632249 1.1085948 -200.61147 0 1716000 -200.61147 -200.61147 -0.30785821 -0.70277381 0.1806096 -0.40141041 -200.61147 0 1716100 -200.61148 -200.61148 -0.37977548 0.060646766 -0.67072798 -0.52924523 -200.61148 0 1716200 -200.61148 -200.61148 -0.1032303 0.017197387 -0.079793919 -0.24709436 -200.61148 0 1716300 -200.61148 -200.61148 -0.092055979 -0.050341356 -0.10955024 -0.11627634 -200.61148 0 1716400 -200.61148 -200.61148 -0.019534135 0.035980075 0.012257017 -0.1068395 -200.61148 0 1716500 -200.61148 -200.61148 0.0099515268 -0.050048114 0.097561383 -0.017658688 -200.61148 0 1716600 -200.61148 -200.61148 0.002173817 0.0051080377 0.0014379741 -2.4560743e-05 -200.61148 0 1716700 -200.61148 -200.61148 1.6753855e-05 5.2929548e-05 -4.6751158e-06 2.0071326e-06 -200.61148 0 1716772 -200.61148 -200.61148 1.8504502e-08 2.1343657e-07 -2.2942884e-07 7.1505773e-08 -200.61148 0 Loop time of 10.3995 on 1 procs for 989 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.611285672 -200.611476482 -200.611476482 Force two-norm initial, final = 0.174653 1.3444e-09 Force max component initial, final = 0.133095 9.29254e-10 Final line search alpha, max atom move = 1 9.29254e-10 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6461 | 9.6461 | 9.6461 | 0.0 | 92.76 Neigh | 0.10459 | 0.10459 | 0.10459 | 0.0 | 1.01 Comm | 0.18526 | 0.18526 | 0.18526 | 0.0 | 1.78 Output | 0.00059509 | 0.00059509 | 0.00059509 | 0.0 | 0.01 Modify | 0.0020661 | 0.0020661 | 0.0020661 | 0.0 | 0.02 Other | | 0.4609 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74906 ave 74906 max 74906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74906 Ave neighs/atom = 645.741 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 : 1716772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1716772 -200.61428 -200.61428 -0.96960538 9.0961774 -6.5637848 -5.4412087 -200.61428 0 1716800 -200.6143 -200.6143 0.56509407 0.46409056 0.81916625 0.41202541 -200.6143 0 1716900 -200.6143 -200.6143 -0.33835984 -0.20194609 -0.36084029 -0.45229315 -200.6143 0 1717000 -200.6143 -200.6143 -0.30654849 -0.2486158 -0.21830476 -0.4527249 -200.6143 0 1717100 -200.6143 -200.6143 -0.17652732 -0.25572497 -0.080152602 -0.1937044 -200.6143 0 1717200 -200.6143 -200.6143 0.0037718705 0.0018770562 0.028743333 -0.019304777 -200.6143 0 1717300 -200.6143 -200.6143 9.0033845e-05 -0.0012190147 0.0013634726 0.00012564364 -200.6143 0 1717399 -200.6143 -200.6143 -0.00046731759 -0.00054389701 -0.0007311631 -0.00012689266 -200.6143 0 Loop time of 6.53524 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 = -200.614284237 -200.614301199 -200.614301199 Force two-norm initial, final = 0.0510844 3.76081e-06 Force max component initial, final = 0.0368389 2.96127e-06 Final line search alpha, max atom move = 1 2.96127e-06 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1173 | 6.1173 | 6.1173 | 0.0 | 93.60 Neigh | 0.015314 | 0.015314 | 0.015314 | 0.0 | 0.23 Comm | 0.11717 | 0.11717 | 0.11717 | 0.0 | 1.79 Output | 0.00035143 | 0.00035143 | 0.00035143 | 0.0 | 0.01 Modify | 0.0013151 | 0.0013151 | 0.0013151 | 0.0 | 0.02 Other | | 0.2838 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74882 ave 74882 max 74882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74882 Ave neighs/atom = 645.534 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 : 1717399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1717399 -200.60106 -200.60106 4.2944741 -8.5507261 -2.3654951 23.799643 -200.60106 0 1717400 -200.60107 -200.60107 -2.8950318 -3.9061172 -1.8962907 -2.8826876 -200.60107 0 1717500 -200.60115 -200.60115 0.34335541 0.33470755 0.56457363 0.13078504 -200.60115 0 1717600 -200.60116 -200.60116 -0.019307499 -0.042941074 -0.67200055 0.65701913 -200.60116 0 1717700 -200.60116 -200.60116 0.34999716 0.24381687 0.2122741 0.59390051 -200.60116 0 1717800 -200.60116 -200.60116 0.19134149 0.21431219 0.49294793 -0.13323564 -200.60116 0 1717900 -200.60116 -200.60116 0.0051031937 -0.029060987 0.070059143 -0.025688575 -200.60116 0 1717973 -200.60116 -200.60116 0.0079180025 0.010873656 -0.0029245542 0.015804906 -200.60116 0 Loop time of 6.01778 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 = -200.601060227 -200.601160283 -200.601160283 Force two-norm initial, final = 0.104827 7.88163e-05 Force max component initial, final = 0.0963861 6.40046e-05 Final line search alpha, max atom move = 1 6.40046e-05 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6576 | 5.6576 | 5.6576 | 0.0 | 94.01 Neigh | 0.05473 | 0.05473 | 0.05473 | 0.0 | 0.91 Comm | 0.071965 | 0.071965 | 0.071965 | 0.0 | 1.20 Output | 0.00032902 | 0.00032902 | 0.00032902 | 0.0 | 0.01 Modify | 0.0011835 | 0.0011835 | 0.0011835 | 0.0 | 0.02 Other | | 0.232 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74890 ave 74890 max 74890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74890 Ave neighs/atom = 645.603 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1717973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1717973 -200.57279 -200.57279 9.3436084 -24.936102 1.7338186 51.233108 -200.57279 0 1718000 -200.57317 -200.57317 -0.11501668 0.65974506 -0.58172826 -0.42306685 -200.57317 0 1718100 -200.57322 -200.57322 0.077852421 0.062165549 0.062403228 0.10898849 -200.57322 0 1718200 -200.57322 -200.57322 0.17679437 0.24409746 0.10013224 0.1861534 -200.57322 0 1718300 -200.57322 -200.57322 0.080983574 0.11400674 -0.0011568819 0.13010086 -200.57322 0 1718400 -200.57322 -200.57322 0.0020257614 0.003775181 -0.018232275 0.020534378 -200.57322 0 1718500 -200.57322 -200.57322 0.00025072169 0.00015866541 0.0002747143 0.00031878536 -200.57322 0 1718600 -200.57322 -200.57322 4.0345171e-07 2.2433703e-06 -8.2714755e-07 -2.0586768e-07 -200.57322 0 1718616 -200.57322 -200.57322 5.5197489e-07 6.1396191e-06 -2.2453322e-06 -2.2383623e-06 -200.57322 0 Loop time of 6.8493 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 = -200.57279373 -200.573215819 -200.573215819 Force two-norm initial, final = 0.234575 2.80817e-08 Force max component initial, final = 0.207497 2.4872e-08 Final line search alpha, max atom move = 1 2.4872e-08 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3084 | 6.3084 | 6.3084 | 0.0 | 92.10 Neigh | 0.12122 | 0.12122 | 0.12122 | 0.0 | 1.77 Comm | 0.1239 | 0.1239 | 0.1239 | 0.0 | 1.81 Output | 0.00042605 | 0.00042605 | 0.00042605 | 0.0 | 0.01 Modify | 0.0013649 | 0.0013649 | 0.0013649 | 0.0 | 0.02 Other | | 0.294 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74894 ave 74894 max 74894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74894 Ave neighs/atom = 645.638 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 : 1718616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1718616 -200.53226 -200.53226 13.480343 -39.474631 5.3091162 74.606544 -200.53226 0 1718700 -200.53311 -200.53311 -0.21037878 -1.1193223 -6.797594 7.28578 -200.53311 0 1718800 -200.53313 -200.53313 0.15128246 0.081111524 0.31896181 0.053774038 -200.53313 0 1718900 -200.53313 -200.53313 0.030825988 0.012445821 0.02452599 0.055506152 -200.53313 0 1719000 -200.53313 -200.53313 -0.0081892635 -0.015445919 -0.0034089383 -0.0057129331 -200.53313 0 1719100 -200.53313 -200.53313 1.7397819e-05 -0.00019689918 0.00032599609 -7.6903461e-05 -200.53313 0 1719200 -200.53313 -200.53313 1.0781027e-06 4.0410132e-08 1.9519553e-06 1.2419427e-06 -200.53313 0 1719246 -200.53313 -200.53313 -6.3039227e-08 1.6833769e-07 -1.9578599e-07 -1.6166938e-07 -200.53313 0 Loop time of 6.85923 on 1 procs for 630 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.532264774 -200.53312805 -200.53312805 Force two-norm initial, final = 0.3477 1.27429e-09 Force max component initial, final = 0.302186 7.93038e-10 Final line search alpha, max atom move = 1 7.93038e-10 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2378 | 6.2378 | 6.2378 | 0.0 | 90.94 Neigh | 0.23804 | 0.23804 | 0.23804 | 0.0 | 3.47 Comm | 0.11185 | 0.11185 | 0.11185 | 0.0 | 1.63 Output | 0.00035715 | 0.00035715 | 0.00035715 | 0.0 | 0.01 Modify | 0.0013502 | 0.0013502 | 0.0013502 | 0.0 | 0.02 Other | | 0.2698 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74854 ave 74854 max 74854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74854 Ave neighs/atom = 645.293 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 : 1719246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1719246 -200.48328 -200.48328 16.482588 -49.715054 7.84605 91.316769 -200.48328 0 1719300 -200.48449 -200.48449 -1.302943 -1.3622958 -0.735789 -1.8107444 -200.48449 0 1719400 -200.48454 -200.48454 -0.51756777 -0.67621547 -0.44394452 -0.43254331 -200.48454 0 1719500 -200.48454 -200.48454 0.086796484 0.16082673 0.22857286 -0.12901014 -200.48454 0 1719600 -200.48454 -200.48454 0.035578542 0.041217993 0.047213938 0.018303695 -200.48454 0 1719700 -200.48454 -200.48454 0.012367928 0.023453188 0.0042831725 0.0093674235 -200.48454 0 1719800 -200.48454 -200.48454 -0.0076096014 0.016382143 -0.014597947 -0.024613 -200.48454 0 1719900 -200.48454 -200.48454 -0.0069556396 -0.017540583 -0.023860079 0.020533743 -200.48454 0 1720000 -200.48454 -200.48454 -8.0660608e-05 -0.00015227979 6.7769242e-05 -0.00015747128 -200.48454 0 1720100 -200.48454 -200.48454 -0.00051231979 -0.00078131765 -2.7922911e-05 -0.00072771881 -200.48454 0 1720200 -200.48454 -200.48454 4.7620057e-06 -4.111616e-05 2.7980138e-05 2.7422039e-05 -200.48454 0 1720300 -200.48454 -200.48454 -3.744071e-07 -6.186316e-07 -3.6702811e-06 3.1656914e-06 -200.48454 0 1720400 -200.48454 -200.48454 -5.221449e-08 -7.3618676e-08 -8.4108472e-08 1.0836766e-09 -200.48454 0 1720500 -200.48454 -200.48454 -1.7644197e-09 -4.890752e-09 -3.0425325e-09 2.6400253e-09 -200.48454 0 1720520 -200.48454 -200.48454 7.7294743e-10 -9.2683271e-10 8.1062973e-10 2.4350453e-09 -200.48454 0 Loop time of 13.49 on 1 procs for 1274 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.483283713 -200.484543771 -200.484543771 Force two-norm initial, final = 0.428577 1.27375e-11 Force max component initial, final = 0.369914 9.86224e-12 Final line search alpha, max atom move = 1 9.86224e-12 Iterations, force evaluations = 1274 2547 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.435 | 12.435 | 12.435 | 0.0 | 92.18 Neigh | 0.25837 | 0.25837 | 0.25837 | 0.0 | 1.92 Comm | 0.21378 | 0.21378 | 0.21378 | 0.0 | 1.58 Output | 0.00080442 | 0.00080442 | 0.00080442 | 0.0 | 0.01 Modify | 0.0026824 | 0.0026824 | 0.0026824 | 0.0 | 0.02 Other | | 0.5792 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74730 ave 74730 max 74730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74730 Ave neighs/atom = 644.224 Neighbor list builds = 88 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 : 1720520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1720520 -200.42992 -200.42992 18.388189 -56.011619 9.7889761 101.38721 -200.42992 0 1720600 -200.4314 -200.4314 0.41155666 -0.96558744 -1.2907026 3.49096 -200.4314 0 1720700 -200.43142 -200.43142 0.17470719 -0.074014215 -0.13098171 0.72911751 -200.43142 0 1720800 -200.43142 -200.43142 -0.20994286 -0.040177 0.13442398 -0.72407556 -200.43142 0 1720900 -200.43142 -200.43142 -0.0041169842 -0.0041453886 -0.065986652 0.057781088 -200.43142 0 1721000 -200.43142 -200.43142 -0.0047480486 -0.01058659 0.013536753 -0.017194309 -200.43142 0 1721100 -200.43142 -200.43142 2.6237026e-05 3.4384485e-05 -2.9472206e-05 7.37988e-05 -200.43142 0 1721200 -200.43142 -200.43142 3.1943902e-07 2.2660097e-09 3.1602007e-05 -3.0645956e-05 -200.43142 0 1721300 -200.43142 -200.43142 2.3327466e-08 1.1425504e-08 1.1150315e-08 4.740658e-08 -200.43142 0 1721400 -200.43142 -200.43142 -9.0291568e-12 -1.6906796e-10 1.6144485e-09 -1.472468e-09 -200.43142 0 1721406 -200.43142 -200.43142 -8.369152e-10 2.5051973e-09 -5.9367584e-09 9.2081555e-10 -200.43142 0 Loop time of 9.53422 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 = -200.429919443 -200.431422787 -200.431422787 Force two-norm initial, final = 0.477668 2.82782e-11 Force max component initial, final = 0.410771 2.4054e-11 Final line search alpha, max atom move = 1 2.4054e-11 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6318 | 8.6318 | 8.6318 | 0.0 | 90.54 Neigh | 0.30985 | 0.30985 | 0.30985 | 0.0 | 3.25 Comm | 0.18316 | 0.18316 | 0.18316 | 0.0 | 1.92 Output | 0.00053811 | 0.00053811 | 0.00053811 | 0.0 | 0.01 Modify | 0.0018139 | 0.0018139 | 0.0018139 | 0.0 | 0.02 Other | | 0.407 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74754 ave 74754 max 74754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74754 Ave neighs/atom = 644.431 Neighbor list builds = 110 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 : 1721406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1721406 -200.46226 -200.46226 -10.286 1.8896155 24.358977 -57.106591 -200.46226 0 1721500 -200.46273 -200.46273 1.4107617 -1.1333457 1.6498473 3.7157836 -200.46273 0 1721600 -200.46274 -200.46274 0.67712166 -0.064695876 0.85403152 1.2420293 -200.46274 0 1721700 -200.46274 -200.46274 0.54893977 0.62977694 0.77594584 0.24109652 -200.46274 0 1721800 -200.46275 -200.46275 0.12083237 0.088792088 0.038224192 0.23548084 -200.46275 0 1721900 -200.46275 -200.46275 0.1465336 0.13187656 0.090462273 0.21726197 -200.46275 0 1722000 -200.46275 -200.46275 -0.12408415 -0.12731708 -0.15078626 -0.094149105 -200.46275 0 1722100 -200.46275 -200.46275 0.11432138 0.11299579 0.14165118 0.088317163 -200.46275 0 1722200 -200.46275 -200.46275 -0.015004298 -0.02208149 -0.009231492 -0.013699912 -200.46275 0 1722300 -200.46275 -200.46275 -0.0052959038 -0.0063995708 -0.0090402623 -0.00044787832 -200.46275 0 1722400 -200.46275 -200.46275 -0.00056785408 -0.0019835777 -0.0010636836 0.0013436991 -200.46275 0 1722500 -200.46275 -200.46275 -5.2035379e-05 -9.8994209e-05 -5.8338159e-06 -5.1278111e-05 -200.46275 0 1722600 -200.46275 -200.46275 -8.8513231e-09 2.6704443e-08 6.8218801e-08 -1.2147721e-07 -200.46275 0 1722700 -200.46275 -200.46275 -4.7457246e-09 -7.6628148e-09 -8.4012125e-10 -5.7342378e-09 -200.46275 0 1722703 -200.46275 -200.46275 -1.2419162e-09 -1.7644717e-09 -1.0870308e-09 -8.7424608e-10 -200.46275 0 Loop time of 13.8644 on 1 procs for 1297 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.462255567 -200.462749065 -200.462749065 Force two-norm initial, final = 0.255685 1.25058e-11 Force max component initial, final = 0.231408 7.14935e-12 Final line search alpha, max atom move = 1 7.14935e-12 Iterations, force evaluations = 1297 2594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.745 | 12.745 | 12.745 | 0.0 | 91.93 Neigh | 0.36668 | 0.36668 | 0.36668 | 0.0 | 2.64 Comm | 0.18906 | 0.18906 | 0.18906 | 0.0 | 1.36 Output | 0.0007751 | 0.0007751 | 0.0007751 | 0.0 | 0.01 Modify | 0.0026762 | 0.0026762 | 0.0026762 | 0.0 | 0.02 Other | | 0.5599 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74726 ave 74726 max 74726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74726 Ave neighs/atom = 644.19 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 : 1722703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1722703 -200.41106 -200.41106 17.33724 -58.687712 14.887623 95.81181 -200.41106 0 1722800 -200.41239 -200.41239 -1.349567 -2.8001063 -1.4636974 0.2151027 -200.41239 0 1722900 -200.4124 -200.4124 0.17855073 0.050677235 0.42241418 0.062560761 -200.4124 0 1723000 -200.41241 -200.41241 -0.42089908 -1.0704837 -0.21935897 0.02714546 -200.41241 0 1723100 -200.41241 -200.41241 -1.2969003 -1.4583037 -1.098971 -1.3334263 -200.41241 0 1723200 -200.41241 -200.41241 0.70067461 0.67118644 1.2122707 0.21856672 -200.41241 0 1723300 -200.41242 -200.41242 0.024805508 0.0029691913 0.047980676 0.023466657 -200.41242 0 1723400 -200.41242 -200.41242 0.013739831 0.019979777 0.0078059217 0.013433793 -200.41242 0 1723500 -200.41242 -200.41242 0.0029583403 0.0034702504 0.0016489408 0.0037558297 -200.41242 0 1723600 -200.41242 -200.41242 0.00033615845 0.00047594508 0.00089208622 -0.00035955595 -200.41242 0 1723700 -200.41242 -200.41242 2.983364e-05 2.1060731e-05 4.1646937e-05 2.6793253e-05 -200.41242 0 1723772 -200.41242 -200.41242 1.5141426e-08 4.6020472e-08 3.9381748e-09 -4.5343693e-09 -200.41242 0 Loop time of 11.3255 on 1 procs for 1069 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.41106452 -200.412415132 -200.412415132 Force two-norm initial, final = 0.465402 1.55625e-08 Force max component initial, final = 0.38821 4.79332e-09 Final line search alpha, max atom move = 0.5 2.39666e-09 Iterations, force evaluations = 1069 2138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.503 | 10.503 | 10.503 | 0.0 | 92.74 Neigh | 0.19072 | 0.19072 | 0.19072 | 0.0 | 1.68 Comm | 0.19811 | 0.19811 | 0.19811 | 0.0 | 1.75 Output | 0.00059605 | 0.00059605 | 0.00059605 | 0.0 | 0.01 Modify | 0.0022652 | 0.0022652 | 0.0022652 | 0.0 | 0.02 Other | | 0.4303 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74742 ave 74742 max 74742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74742 Ave neighs/atom = 644.328 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1723772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1723772 -200.3626 -200.3626 16.678912 -57.634643 14.185801 93.485579 -200.3626 0 1723800 -200.36374 -200.36374 -8.6112244 -3.664343 -22.872764 0.70343351 -200.36374 0 1723900 -200.36385 -200.36385 1.0935941 0.61288131 1.5833723 1.0845287 -200.36385 0 1724000 -200.36385 -200.36385 -0.18368857 -0.19340701 -0.64611945 0.28846076 -200.36385 0 1724100 -200.36385 -200.36385 -0.2716097 -0.40303093 -0.49781715 0.086018997 -200.36385 0 1724200 -200.36385 -200.36385 -0.059060908 0.10462729 -0.045732217 -0.2360778 -200.36385 0 1724300 -200.36385 -200.36385 -0.13700425 -0.29261331 -0.17088055 0.052481109 -200.36385 0 1724400 -200.36385 -200.36385 0.056819115 0.0096965598 0.040914167 0.11984662 -200.36385 0 1724500 -200.36385 -200.36385 -1.856158e-05 -0.00012835278 -3.0140538e-05 0.00010280857 -200.36385 0 1724565 -200.36385 -200.36385 0.00018346786 0.00019165965 0.00014975622 0.0002089877 -200.36385 0 Loop time of 8.48373 on 1 procs for 793 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 = -200.36260333 -200.363854001 -200.363854001 Force two-norm initial, final = 0.454656 1.32368e-06 Force max component initial, final = 0.378847 8.46776e-07 Final line search alpha, max atom move = 1 8.46776e-07 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7936 | 7.7936 | 7.7936 | 0.0 | 91.86 Neigh | 0.21467 | 0.21467 | 0.21467 | 0.0 | 2.53 Comm | 0.16123 | 0.16123 | 0.16123 | 0.0 | 1.90 Output | 0.00050473 | 0.00050473 | 0.00050473 | 0.0 | 0.01 Modify | 0.0016823 | 0.0016823 | 0.0016823 | 0.0 | 0.02 Other | | 0.3121 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74734 ave 74734 max 74734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74734 Ave neighs/atom = 644.259 Neighbor list builds = 78 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1724565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1724565 -200.31892 -200.31892 15.023864 -52.386381 12.6055 84.852472 -200.31892 0 1724600 -200.31985 -200.31985 -2.3792643 0.89116792 -7.8250213 -0.20393951 -200.31985 0 1724700 -200.31994 -200.31994 0.27375989 0.19101658 0.34588623 0.28437687 -200.31994 0 1724800 -200.31994 -200.31994 -0.12551964 -0.097081714 -0.033344581 -0.24613262 -200.31994 0 1724900 -200.31994 -200.31994 0.045319476 -0.020262837 0.16622188 -0.010000614 -200.31994 0 1725000 -200.31994 -200.31994 0.022761035 -0.005336761 -0.011677318 0.085297185 -200.31994 0 1725100 -200.31994 -200.31994 0.011579919 -0.0043616765 -0.0015646412 0.040666075 -200.31994 0 1725200 -200.31994 -200.31994 0.0028663324 0.0016535461 0.0020780935 0.0048673576 -200.31994 0 1725300 -200.31994 -200.31994 0.00021466482 -9.6507994e-05 0.0010266355 -0.00028613307 -200.31994 0 1725400 -200.31994 -200.31994 -0.00092276132 -0.0019834401 -0.0008871301 0.00010228622 -200.31994 0 1725495 -200.31994 -200.31994 0.00021360729 0.00030702921 8.851496e-05 0.00024527769 -200.31994 0 Loop time of 9.92997 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 = -200.318924404 -200.319939171 -200.319939171 Force two-norm initial, final = 0.412718 1.63612e-06 Force max component initial, final = 0.343919 1.24494e-06 Final line search alpha, max atom move = 1 1.24494e-06 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1025 | 9.1025 | 9.1025 | 0.0 | 91.67 Neigh | 0.24907 | 0.24907 | 0.24907 | 0.0 | 2.51 Comm | 0.20061 | 0.20061 | 0.20061 | 0.0 | 2.02 Output | 0.00055432 | 0.00055432 | 0.00055432 | 0.0 | 0.01 Modify | 0.001967 | 0.001967 | 0.001967 | 0.0 | 0.02 Other | | 0.3753 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74702 ave 74702 max 74702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74702 Ave neighs/atom = 643.983 Neighbor list builds = 82 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 : 1725495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1725495 -200.28223 -200.28223 12.829622 -44.000639 10.59855 71.890956 -200.28223 0 1725500 -200.28269 -200.28269 -20.113093 2.4785267 -41.249596 -21.568209 -200.28269 0 1725600 -200.28294 -200.28294 -0.013881326 1.1303756 -1.7726718 0.6006522 -200.28294 0 1725700 -200.28295 -200.28295 -0.15068092 -0.15671421 -0.46810703 0.17277847 -200.28295 0 1725800 -200.28295 -200.28295 -0.15194031 -0.54571722 0.13790869 -0.048012412 -200.28295 0 1725900 -200.28295 -200.28295 0.15198288 0.1236923 0.26575344 0.066502903 -200.28295 0 1726000 -200.28295 -200.28295 -0.081551828 -0.082876146 -0.064590762 -0.097188577 -200.28295 0 1726100 -200.28295 -200.28295 0.037922904 0.045424215 0.041211411 0.027133086 -200.28295 0 1726200 -200.28295 -200.28295 -0.011399967 -0.030341449 -0.022915777 0.019057326 -200.28295 0 1726300 -200.28295 -200.28295 -0.0022567968 -0.0030194025 -0.0042645655 0.00051357752 -200.28295 0 1726400 -200.28295 -200.28295 -0.0048190057 -0.0070153248 -0.0022169952 -0.0052246971 -200.28295 0 1726491 -200.28295 -200.28295 -0.00037653104 -0.00077729798 -3.9649034e-05 -0.00031264612 -200.28295 0 Loop time of 10.6184 on 1 procs for 996 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 = -200.282232519 -200.282950804 -200.282950804 Force two-norm initial, final = 0.348836 6.65828e-06 Force max component initial, final = 0.291426 3.15202e-06 Final line search alpha, max atom move = 1 3.15202e-06 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7409 | 9.7409 | 9.7409 | 0.0 | 91.74 Neigh | 0.24246 | 0.24246 | 0.24246 | 0.0 | 2.28 Comm | 0.17389 | 0.17389 | 0.17389 | 0.0 | 1.64 Output | 0.00059795 | 0.00059795 | 0.00059795 | 0.0 | 0.01 Modify | 0.0021293 | 0.0021293 | 0.0021293 | 0.0 | 0.02 Other | | 0.4584 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74682 ave 74682 max 74682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74682 Ave neighs/atom = 643.81 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 : 1726491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1726491 -200.25413 -200.25413 9.7396393 -33.908963 8.1900313 54.937849 -200.25413 0 1726500 -200.25443 -200.25443 -13.422395 -23.076796 6.2719008 -23.462289 -200.25443 0 1726600 -200.25455 -200.25455 -1.0997394 -0.94940299 0.1720818 -2.5218969 -200.25455 0 1726700 -200.25455 -200.25455 -0.013103925 0.36278471 0.10683179 -0.50892828 -200.25455 0 1726800 -200.25455 -200.25455 -0.01693381 0.12519953 -0.38340083 0.20739987 -200.25455 0 1726900 -200.25455 -200.25455 -0.028325363 -0.029501739 -0.043532483 -0.011941868 -200.25455 0 1727000 -200.25455 -200.25455 0.05554036 0.080557823 0.069086625 0.016976632 -200.25455 0 1727100 -200.25455 -200.25455 -0.0019202774 -0.011576882 -0.011899801 0.017715851 -200.25455 0 1727200 -200.25455 -200.25455 -0.0002567353 -0.00041089353 -0.0001742376 -0.00018507477 -200.25455 0 1727300 -200.25455 -200.25455 -7.8392729e-05 2.3821844e-05 -3.5479582e-05 -0.00022352045 -200.25455 0 1727385 -200.25455 -200.25455 -0.00023201639 -0.00023486295 -0.00034241757 -0.00011876866 -200.25455 0 Loop time of 9.48301 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 = -200.254131551 -200.254553355 -200.254553355 Force two-norm initial, final = 0.267272 1.96875e-06 Force max component initial, final = 0.22273 1.38827e-06 Final line search alpha, max atom move = 1 1.38827e-06 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6921 | 8.6921 | 8.6921 | 0.0 | 91.66 Neigh | 0.18585 | 0.18585 | 0.18585 | 0.0 | 1.96 Comm | 0.19314 | 0.19314 | 0.19314 | 0.0 | 2.04 Output | 0.00055099 | 0.00055099 | 0.00055099 | 0.0 | 0.01 Modify | 0.010089 | 0.010089 | 0.010089 | 0.0 | 0.11 Other | | 0.4013 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74826 ave 74826 max 74826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74826 Ave neighs/atom = 645.052 Neighbor list builds = 58 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1727385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1727385 -200.23572 -200.23572 6.6554418 -22.063278 5.4229093 36.606694 -200.23572 0 1727400 -200.23587 -200.23587 0.57014572 0.56318206 0.47821188 0.66904323 -200.23587 0 1727500 -200.2359 -200.2359 0.33902604 0.66962359 -0.99725859 1.3447131 -200.2359 0 1727600 -200.2359 -200.2359 0.24006737 0.18941342 0.31007603 0.22071268 -200.2359 0 1727700 -200.2359 -200.2359 0.020379406 0.044454316 0.023085438 -0.0064015362 -200.2359 0 1727800 -200.2359 -200.2359 -0.0092919858 -0.018591951 -0.005963116 -0.0033208903 -200.2359 0 1727900 -200.2359 -200.2359 0.0025423276 0.0017807511 0.0050906654 0.00075556621 -200.2359 0 1728000 -200.2359 -200.2359 0.00076451003 0.0016332115 0.00037924895 0.00028106968 -200.2359 0 1728047 -200.2359 -200.2359 -0.00013276884 -0.00036269978 -4.9433842e-05 1.3827092e-05 -200.2359 0 Loop time of 7.03329 on 1 procs for 662 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.235719868 -200.23590498 -200.23590498 Force two-norm initial, final = 0.176953 1.62047e-06 Force max component initial, final = 0.148426 1.47086e-06 Final line search alpha, max atom move = 1 1.47086e-06 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4489 | 6.4489 | 6.4489 | 0.0 | 91.69 Neigh | 0.13759 | 0.13759 | 0.13759 | 0.0 | 1.96 Comm | 0.15086 | 0.15086 | 0.15086 | 0.0 | 2.14 Output | 0.00047469 | 0.00047469 | 0.00047469 | 0.0 | 0.01 Modify | 0.0013926 | 0.0013926 | 0.0013926 | 0.0 | 0.02 Other | | 0.2941 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9585 ave 9585 max 9585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74966 ave 74966 max 74966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74966 Ave neighs/atom = 646.259 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 : 1728047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1728047 -200.22766 -200.22766 2.6577356 -9.9751016 2.3011593 15.647149 -200.22766 0 1728100 -200.2277 -200.2277 0.28435098 0.17047093 0.40448924 0.27809278 -200.2277 0 1728200 -200.2277 -200.2277 -0.13676879 0.11783115 -0.18335854 -0.34477897 -200.2277 0 1728300 -200.2277 -200.2277 0.12106766 0.095130959 0.25524669 0.012825344 -200.2277 0 1728400 -200.2277 -200.2277 0.01994182 -0.064355326 0.15686387 -0.03268308 -200.2277 0 1728500 -200.2277 -200.2277 -0.0052202522 -0.003667152 -0.0098460766 -0.0021475281 -200.2277 0 1728600 -200.2277 -200.2277 -0.014178205 -0.014127371 -0.012849478 -0.015557765 -200.2277 0 1728700 -200.2277 -200.2277 0.0015683967 -0.0012590185 0.0023536767 0.003610532 -200.2277 0 1728800 -200.2277 -200.2277 0.001785992 0.0076926236 -0.0084877465 0.0061530988 -200.2277 0 1728900 -200.2277 -200.2277 -4.7838126e-06 0.00065245629 0.0028269264 -0.0034937341 -200.2277 0 1729000 -200.2277 -200.2277 -5.4124537e-06 -7.914817e-05 -1.1976649e-05 7.4887458e-05 -200.2277 0 1729100 -200.2277 -200.2277 -0.00072584857 -0.00022680395 -8.0699486e-05 -0.0018700423 -200.2277 0 1729163 -200.2277 -200.2277 -3.2057608e-06 -4.5951096e-06 -2.7613727e-06 -2.2608001e-06 -200.2277 0 Loop time of 11.6716 on 1 procs for 1116 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.227659107 -200.227697879 -200.227697879 Force two-norm initial, final = 0.0769218 2.72633e-07 Force max component initial, final = 0.0634475 6.53055e-08 Final line search alpha, max atom move = 0.5 3.26527e-08 Iterations, force evaluations = 1116 2232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.957 | 10.957 | 10.957 | 0.0 | 93.88 Neigh | 0.043411 | 0.043411 | 0.043411 | 0.0 | 0.37 Comm | 0.17108 | 0.17108 | 0.17108 | 0.0 | 1.47 Output | 0.00064778 | 0.00064778 | 0.00064778 | 0.0 | 0.01 Modify | 0.0023258 | 0.0023258 | 0.0023258 | 0.0 | 0.02 Other | | 0.4969 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9574 ave 9574 max 9574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74870 ave 74870 max 74870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74870 Ave neighs/atom = 645.431 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 : 1729163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1729163 -200.23022 -200.23022 -0.94533283 2.9248541 -0.75702167 -5.0038309 -200.23022 0 1729200 -200.23023 -200.23023 -0.032150283 0.19844944 0.1305284 -0.42542869 -200.23023 0 1729300 -200.23023 -200.23023 0.011989648 0.082592001 0.0073842723 -0.05400733 -200.23023 0 1729400 -200.23023 -200.23023 -0.024718851 -0.020166667 0.0021777131 -0.056167599 -200.23023 0 1729500 -200.23023 -200.23023 0.068760445 0.051734706 0.0072703901 0.14727624 -200.23023 0 1729600 -200.23023 -200.23023 0.0090552142 0.0028740391 0.01442218 0.0098694232 -200.23023 0 1729700 -200.23023 -200.23023 -5.6444457e-05 -0.00019807019 -2.3683799e-05 5.2420619e-05 -200.23023 0 1729800 -200.23023 -200.23023 -0.0002572213 -0.00023673975 -0.00014980137 -0.00038512279 -200.23023 0 1729886 -200.23023 -200.23023 -1.9951116e-07 -6.1641251e-07 1.5258299e-07 -1.3470394e-07 -200.23023 0 Loop time of 7.53112 on 1 procs for 723 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.23022383 -200.230231568 -200.230231568 Force two-norm initial, final = 0.024408 3.13171e-08 Force max component initial, final = 0.0202906 7.03649e-09 Final line search alpha, max atom move = 0.5 3.51824e-09 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.059 | 7.059 | 7.059 | 0.0 | 93.73 Neigh | 0.024108 | 0.024108 | 0.024108 | 0.0 | 0.32 Comm | 0.12683 | 0.12683 | 0.12683 | 0.0 | 1.68 Output | 0.00041676 | 0.00041676 | 0.00041676 | 0.0 | 0.01 Modify | 0.0015063 | 0.0015063 | 0.0015063 | 0.0 | 0.02 Other | | 0.3192 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74914 ave 74914 max 74914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74914 Ave neighs/atom = 645.81 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1729886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1729886 -200.24332 -200.24332 -4.5088945 15.441875 -3.7419584 -25.2266 -200.24332 0 1729900 -200.2434 -200.2434 1.6488697 0.2747512 4.8328016 -0.16094372 -200.2434 0 1730000 -200.24341 -200.24341 0.034665198 0.020853255 -0.066478372 0.14962071 -200.24341 0 1730100 -200.24341 -200.24341 0.032324907 0.036823958 0.15335733 -0.093206568 -200.24341 0 1730200 -200.24341 -200.24341 0.010977717 -0.064855364 -0.0037837003 0.10157222 -200.24341 0 1730300 -200.24341 -200.24341 -0.0014732508 -0.001844905 0.00043932196 -0.0030141692 -200.24341 0 1730400 -200.24341 -200.24341 0.00096648245 0.001806018 -0.0018224408 0.0029158702 -200.24341 0 1730500 -200.24341 -200.24341 2.716829e-05 0.00013757321 0.00010953449 -0.00016560282 -200.24341 0 1730600 -200.24341 -200.24341 -4.9779619e-07 1.4217861e-05 2.8640431e-06 -1.8575293e-05 -200.24341 0 1730609 -200.24341 -200.24341 1.000632e-06 2.7027653e-06 -6.0593321e-06 6.3584628e-06 -200.24341 0 Loop time of 7.62659 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 = -200.24332175 -200.243414408 -200.243414408 Force two-norm initial, final = 0.122506 3.75281e-08 Force max component initial, final = 0.102293 2.57843e-08 Final line search alpha, max atom move = 1 2.57843e-08 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0756 | 7.0756 | 7.0756 | 0.0 | 92.78 Neigh | 0.066698 | 0.066698 | 0.066698 | 0.0 | 0.87 Comm | 0.13794 | 0.13794 | 0.13794 | 0.0 | 1.81 Output | 0.00047064 | 0.00047064 | 0.00047064 | 0.0 | 0.01 Modify | 0.0014932 | 0.0014932 | 0.0014932 | 0.0 | 0.02 Other | | 0.3444 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75018 ave 75018 max 75018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75018 Ave neighs/atom = 646.707 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 : 1730609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1730609 -200.26648 -200.26648 -8.3956305 26.762254 -6.7358019 -45.213343 -200.26648 0 1730700 -200.26675 -200.26675 -1.0574322 -0.032783286 -0.21657507 -2.9229381 -200.26675 0 1730800 -200.26676 -200.26676 0.96671363 1.9299498 0.73984812 0.23034301 -200.26676 0 1730900 -200.26677 -200.26677 0.20821098 0.40281206 -0.24305969 0.46488057 -200.26677 0 1731000 -200.26677 -200.26677 0.0048694443 0.012899692 0.0025947651 -0.0008861238 -200.26677 0 1731100 -200.26677 -200.26677 -0.085843898 -0.099691036 -0.061518874 -0.096321784 -200.26677 0 1731200 -200.26677 -200.26677 0.0031463985 0.0063456631 -0.044312303 0.047405835 -200.26677 0 1731300 -200.26677 -200.26677 0.030221031 0.018369208 0.046302549 0.025991334 -200.26677 0 1731400 -200.26677 -200.26677 0.0079124036 -0.0050027048 0.011454841 0.017285075 -200.26677 0 1731490 -200.26677 -200.26677 0.0079037106 0.022696393 0.0055044116 -0.0044896724 -200.26677 0 Loop time of 9.57629 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 = -200.266481709 -200.266766008 -200.266766008 Force two-norm initial, final = 0.217515 9.81688e-05 Force max component initial, final = 0.18333 9.2009e-05 Final line search alpha, max atom move = 1 9.2009e-05 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7744 | 8.7744 | 8.7744 | 0.0 | 91.63 Neigh | 0.33349 | 0.33349 | 0.33349 | 0.0 | 3.48 Comm | 0.12501 | 0.12501 | 0.12501 | 0.0 | 1.31 Output | 0.00049925 | 0.00049925 | 0.00049925 | 0.0 | 0.01 Modify | 0.001883 | 0.001883 | 0.001883 | 0.0 | 0.02 Other | | 0.341 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74782 ave 74782 max 74782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74782 Ave neighs/atom = 644.672 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 : 1731490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1731490 -200.29885 -200.29885 -10.831163 37.962923 -8.9774121 -61.479 -200.29885 0 1731500 -200.29928 -200.29928 -1.0070191 -0.3661389 -1.2125148 -1.4424035 -200.29928 0 1731600 -200.29939 -200.29939 -1.0909916 0.35667823 -2.1923822 -1.4372709 -200.29939 0 1731700 -200.29939 -200.29939 0.1094379 0.15030689 -0.035579189 0.213586 -200.29939 0 1731800 -200.29939 -200.29939 -0.071102911 -0.077004591 -0.01746911 -0.11883503 -200.29939 0 1731900 -200.29939 -200.29939 -0.029363025 -0.0045380786 -0.13837412 0.054823126 -200.29939 0 1732000 -200.29939 -200.29939 -0.005008295 0.031156626 -0.047067085 0.00088557441 -200.29939 0 1732100 -200.29939 -200.29939 -0.024419235 -0.081752312 -0.060061961 0.068556569 -200.29939 0 1732200 -200.29939 -200.29939 0.01692506 0.0081945935 0.067872895 -0.025292308 -200.29939 0 1732300 -200.29939 -200.29939 -0.0063538836 -0.0064677233 -0.03002063 0.017426702 -200.29939 0 1732400 -200.29939 -200.29939 -0.015222828 -0.010912339 -0.008867562 -0.025888584 -200.29939 0 1732500 -200.29939 -200.29939 -8.4520993e-06 -5.7733984e-05 -0.00012684872 0.00015922641 -200.29939 0 1732523 -200.29939 -200.29939 -0.00036366479 -0.00067029506 -0.00075092388 0.00033022457 -200.29939 0 Loop time of 11.0319 on 1 procs for 1033 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 = -200.298847733 -200.299392041 -200.299392041 Force two-norm initial, final = 0.298992 4.30001e-06 Force max component initial, final = 0.249261 3.0445e-06 Final line search alpha, max atom move = 1 3.0445e-06 Iterations, force evaluations = 1033 2066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.179 | 10.179 | 10.179 | 0.0 | 92.27 Neigh | 0.20617 | 0.20617 | 0.20617 | 0.0 | 1.87 Comm | 0.21075 | 0.21075 | 0.21075 | 0.0 | 1.91 Output | 0.0006566 | 0.0006566 | 0.0006566 | 0.0 | 0.01 Modify | 0.0021889 | 0.0021889 | 0.0021889 | 0.0 | 0.02 Other | | 0.433 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74678 ave 74678 max 74678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74678 Ave neighs/atom = 643.776 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 : 1732523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1732523 -200.33907 -200.33907 -13.577109 46.258476 -11.021335 -75.968467 -200.33907 0 1732600 -200.33989 -200.33989 0.29791011 -0.015242087 0.18022172 0.72875069 -200.33989 0 1732700 -200.33991 -200.33991 0.15774297 -0.028947305 0.19619676 0.30597944 -200.33991 0 1732800 -200.33991 -200.33991 0.0090092395 -0.049669578 0.16709687 -0.090399572 -200.33991 0 1732900 -200.33991 -200.33991 0.023779914 -0.03829407 0.055572813 0.054061 -200.33991 0 1733000 -200.33991 -200.33991 -0.0086457687 0.0037342012 0.0079289339 -0.037600441 -200.33991 0 1733100 -200.33991 -200.33991 -0.0085474412 -0.0057417346 -0.0050520867 -0.014848502 -200.33991 0 1733200 -200.33991 -200.33991 0.022521812 0.015032851 0.016866746 0.035665838 -200.33991 0 1733202 -200.33991 -200.33991 -0.0094619957 -0.006423893 -0.0058991203 -0.016062974 -200.33991 0 Loop time of 7.30086 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 = -200.339072234 -200.33990971 -200.33990971 Force two-norm initial, final = 0.368011 7.55227e-05 Force max component initial, final = 0.307975 6.51278e-05 Final line search alpha, max atom move = 1 6.51278e-05 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6095 | 6.6095 | 6.6095 | 0.0 | 90.53 Neigh | 0.22454 | 0.22454 | 0.22454 | 0.0 | 3.08 Comm | 0.14868 | 0.14868 | 0.14868 | 0.0 | 2.04 Output | 0.00041604 | 0.00041604 | 0.00041604 | 0.0 | 0.01 Modify | 0.0014462 | 0.0014462 | 0.0014462 | 0.0 | 0.02 Other | | 0.3163 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74670 ave 74670 max 74670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74670 Ave neighs/atom = 643.707 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 : 1733202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1733202 -200.38527 -200.38527 -15.422506 52.606419 -12.723548 -86.150389 -200.38527 0 1733300 -200.38635 -200.38635 -0.85843638 -4.5654573 2.0658964 -0.075748203 -200.38635 0 1733400 -200.38637 -200.38637 0.355052 0.88223691 0.36087346 -0.17795436 -200.38637 0 1733500 -200.38637 -200.38637 -0.067152964 -0.18974693 0.02318144 -0.034893403 -200.38637 0 1733600 -200.38637 -200.38637 0.01238907 -0.03413117 0.0046843168 0.066614063 -200.38637 0 1733700 -200.38637 -200.38637 -0.0066871444 -0.0042595204 -0.0085711949 -0.007230718 -200.38637 0 1733800 -200.38637 -200.38637 -6.6516463e-05 -0.0001896665 -6.5411949e-05 5.5529062e-05 -200.38637 0 1733900 -200.38637 -200.38637 8.0541273e-07 -3.4984768e-06 1.5419284e-06 4.3727866e-06 -200.38637 0 1733972 -200.38637 -200.38637 1.7277541e-07 2.3772831e-07 1.7706524e-07 1.0353269e-07 -200.38637 0 Loop time of 8.37129 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 = -200.385267356 -200.386365834 -200.386365834 Force two-norm initial, final = 0.417751 3.13141e-09 Force max component initial, final = 0.349206 9.63197e-10 Final line search alpha, max atom move = 1 9.63197e-10 Iterations, force evaluations = 770 1539 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6087 | 7.6087 | 7.6087 | 0.0 | 90.89 Neigh | 0.30223 | 0.30223 | 0.30223 | 0.0 | 3.61 Comm | 0.16128 | 0.16128 | 0.16128 | 0.0 | 1.93 Output | 0.00045228 | 0.00045228 | 0.00045228 | 0.0 | 0.01 Modify | 0.0016301 | 0.0016301 | 0.0016301 | 0.0 | 0.02 Other | | 0.297 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74730 ave 74730 max 74730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74730 Ave neighs/atom = 644.224 Neighbor list builds = 100 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1733972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1733972 -200.43492 -200.43492 -16.042086 56.380761 -13.66579 -90.841229 -200.43492 0 1734000 -200.43605 -200.43605 0.1252588 -10.243669 11.031163 -0.41171726 -200.43605 0 1734100 -200.43615 -200.43615 0.867889 1.2591872 -0.34091426 1.6853941 -200.43615 0 1734200 -200.43618 -200.43618 1.3374349 1.8037702 1.3610398 0.84749471 -200.43618 0 1734300 -200.43618 -200.43618 0.11448421 0.008013352 0.012571616 0.32286767 -200.43618 0 1734400 -200.43619 -200.43619 0.022202551 -0.20852275 0.24484781 0.030282598 -200.43619 0 1734500 -200.43619 -200.43619 -0.035687513 -0.043378762 -0.079656926 0.015973149 -200.43619 0 1734600 -200.43619 -200.43619 -0.075700367 -0.035294062 -0.17410995 -0.017697089 -200.43619 0 1734700 -200.43619 -200.43619 -0.0056981493 -0.00045740495 -0.0029382888 -0.013698754 -200.43619 0 1734800 -200.43619 -200.43619 0.0030678695 0.0020512067 -0.00166948 0.0088218818 -200.43619 0 1734900 -200.43619 -200.43619 0.001713096 0.0024832647 0.003229854 -0.00057383079 -200.43619 0 1735000 -200.43619 -200.43619 -5.8212884e-06 -0.00035492009 -3.9331516e-05 0.00037678774 -200.43619 0 1735029 -200.43619 -200.43619 2.3390652e-07 -1.1313827e-05 1.2145381e-05 -1.2983376e-07 -200.43619 0 Loop time of 11.4057 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.434921839 -200.436185543 -200.436185543 Force two-norm initial, final = 0.442585 1.38015e-07 Force max component initial, final = 0.368161 4.92216e-08 Final line search alpha, max atom move = 0.5 2.46108e-08 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.307 | 10.307 | 10.307 | 0.0 | 90.37 Neigh | 0.3991 | 0.3991 | 0.3991 | 0.0 | 3.50 Comm | 0.18711 | 0.18711 | 0.18711 | 0.0 | 1.64 Output | 0.00065136 | 0.00065136 | 0.00065136 | 0.0 | 0.01 Modify | 0.0022805 | 0.0022805 | 0.0022805 | 0.0 | 0.02 Other | | 0.5096 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74730 ave 74730 max 74730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74730 Ave neighs/atom = 644.224 Neighbor list builds = 125 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 : 1735029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1735029 -200.48492 -200.48492 -16.267133 56.045716 -14.049169 -90.797944 -200.48492 0 1735100 -200.48616 -200.48616 1.8856088 1.3517343 2.9836154 1.3214766 -200.48616 0 1735200 -200.4862 -200.4862 0.23183281 0.60094777 0.096440277 -0.0018896271 -200.4862 0 1735300 -200.48621 -200.48621 0.081410213 0.11097529 -0.037980657 0.17123601 -200.48621 0 1735400 -200.48621 -200.48621 0.10408657 0.19890898 0.025718563 0.087632179 -200.48621 0 1735500 -200.48621 -200.48621 0.038569564 0.048856529 0.030008306 0.036843856 -200.48621 0 1735600 -200.48621 -200.48621 0.0086150662 0.012661279 0.034075669 -0.020891749 -200.48621 0 1735700 -200.48621 -200.48621 0.0024833981 0.033726739 0.017776344 -0.044052889 -200.48621 0 1735800 -200.48621 -200.48621 0.0048179186 0.0054127383 0.0088080531 0.00023296432 -200.48621 0 1735900 -200.48621 -200.48621 9.0098974e-08 5.5127275e-05 -1.8000688e-05 -3.6856291e-05 -200.48621 0 1736000 -200.48621 -200.48621 5.9208189e-09 2.1771984e-07 -1.1242134e-07 -8.7536042e-08 -200.48621 0 1736100 -200.48621 -200.48621 1.6291074e-09 6.5234156e-09 -8.7146385e-11 -1.548947e-09 -200.48621 0 1736200 -200.48621 -200.48621 5.590205e-09 1.2229326e-08 3.3930576e-10 4.201983e-09 -200.48621 0 1736300 -200.48621 -200.48621 3.9208772e-10 -3.0827887e-10 3.2956948e-10 1.1549725e-09 -200.48621 0 1736343 -200.48621 -200.48621 1.0065206e-09 5.9362519e-10 9.2531786e-10 1.5006186e-09 -200.48621 0 Loop time of 14.1799 on 1 procs for 1314 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.484921304 -200.486207817 -200.486207817 Force two-norm initial, final = 0.441885 7.58096e-12 Force max component initial, final = 0.367926 6.08183e-12 Final line search alpha, max atom move = 1 6.08183e-12 Iterations, force evaluations = 1314 2628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.966 | 12.966 | 12.966 | 0.0 | 91.44 Neigh | 0.46074 | 0.46074 | 0.46074 | 0.0 | 3.25 Comm | 0.21916 | 0.21916 | 0.21916 | 0.0 | 1.55 Output | 0.0007782 | 0.0007782 | 0.0007782 | 0.0 | 0.01 Modify | 0.011002 | 0.011002 | 0.011002 | 0.0 | 0.08 Other | | 0.5225 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74762 ave 74762 max 74762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74762 Ave neighs/atom = 644.5 Neighbor list builds = 152 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 : 1736343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1736343 -200.53161 -200.53161 -15.050563 52.116772 -13.344784 -83.923677 -200.53161 0 1736400 -200.53268 -200.53268 0.78916905 -0.81351266 0.68985968 2.4911601 -200.53268 0 1736500 -200.53273 -200.53273 0.72715961 0.74763887 0.16284989 1.2709901 -200.53273 0 1736600 -200.53274 -200.53274 0.64592461 0.34862762 0.72805743 0.86108878 -200.53274 0 1736700 -200.53274 -200.53274 -0.039638502 -1.1685405 1.5679237 -0.51829868 -200.53274 0 1736800 -200.53274 -200.53274 -0.073663033 -0.30909278 0.042437415 0.045666268 -200.53274 0 1736900 -200.53274 -200.53274 -0.0065474641 0.029501367 -0.0068231358 -0.042320624 -200.53274 0 1737000 -200.53274 -200.53274 -0.00032546074 0.0014023689 -0.0018993239 -0.00047942714 -200.53274 0 1737100 -200.53274 -200.53274 -1.3042413e-05 -0.00052566038 5.4756334e-05 0.00043177681 -200.53274 0 1737200 -200.53274 -200.53274 -4.200424e-07 -2.271353e-07 -3.5446509e-07 -6.785268e-07 -200.53274 0 1737300 -200.53274 -200.53274 -1.2411942e-08 -7.5800075e-08 2.6078445e-08 1.2485804e-08 -200.53274 0 1737358 -200.53274 -200.53274 4.0435069e-10 5.3187565e-10 1.7023242e-09 -1.0211478e-09 -200.53274 0 Loop time of 10.8337 on 1 procs for 1015 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.531614371 -200.532738745 -200.532738745 Force two-norm initial, final = 0.409277 8.992e-12 Force max component initial, final = 0.340016 6.89691e-12 Final line search alpha, max atom move = 1 6.89691e-12 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9851 | 9.9851 | 9.9851 | 0.0 | 92.17 Neigh | 0.21824 | 0.21824 | 0.21824 | 0.0 | 2.01 Comm | 0.20443 | 0.20443 | 0.20443 | 0.0 | 1.89 Output | 0.00061274 | 0.00061274 | 0.00061274 | 0.0 | 0.01 Modify | 0.0021567 | 0.0021567 | 0.0021567 | 0.0 | 0.02 Other | | 0.4231 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74802 ave 74802 max 74802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74802 Ave neighs/atom = 644.845 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 : 1737358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1737358 -200.57101 -200.57101 -12.772661 44.118851 -12.058594 -70.378242 -200.57101 0 1737400 -200.57172 -200.57172 1.5481837 0.95212149 3.509288 0.18314164 -200.57172 0 1737500 -200.5718 -200.5718 -1.1558587 -0.70581252 -0.12981737 -2.6319462 -200.5718 0 1737600 -200.57182 -200.57182 -0.097815644 -0.048422586 -0.18215503 -0.062869314 -200.57182 0 1737700 -200.57182 -200.57182 0.048815532 -0.094379464 0.11915536 0.1216707 -200.57182 0 1737800 -200.57182 -200.57182 0.053728993 0.070178144 0.093859744 -0.0028509082 -200.57182 0 1737900 -200.57182 -200.57182 0.0021178794 0.0034691695 0.0022251015 0.00065936708 -200.57182 0 1738000 -200.57182 -200.57182 0.0014004127 0.0020184749 0.0030573818 -0.00087461865 -200.57182 0 1738100 -200.57182 -200.57182 -0.0004647568 -0.00052730273 -0.00046969376 -0.0003972739 -200.57182 0 1738192 -200.57182 -200.57182 5.3406735e-08 4.8185423e-08 6.53442e-08 4.6690582e-08 -200.57182 0 Loop time of 9.1643 on 1 procs for 834 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.571012589 -200.571819579 -200.571819579 Force two-norm initial, final = 0.344567 2.09424e-09 Force max component initial, final = 0.285095 3.85808e-10 Final line search alpha, max atom move = 0.5 1.92904e-10 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2063 | 8.2063 | 8.2063 | 0.0 | 89.55 Neigh | 0.44867 | 0.44867 | 0.44867 | 0.0 | 4.90 Comm | 0.16226 | 0.16226 | 0.16226 | 0.0 | 1.77 Output | 0.00050211 | 0.00050211 | 0.00050211 | 0.0 | 0.01 Modify | 0.0017798 | 0.0017798 | 0.0017798 | 0.0 | 0.02 Other | | 0.3448 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74886 ave 74886 max 74886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74886 Ave neighs/atom = 645.569 Neighbor list builds = 142 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 : 1738192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1738192 -200.59926 -200.59926 -9.1389453 32.136383 -9.3439391 -50.20928 -200.59926 0 1738200 -200.59953 -200.59953 -1.1180882 -1.5873078 -3.6968782 1.9299214 -200.59953 0 1738300 -200.59966 -200.59966 -0.58907185 -1.4170193 -0.25355615 -0.096640148 -200.59966 0 1738400 -200.59967 -200.59967 0.2826188 -0.60918373 0.27316993 1.1838702 -200.59967 0 1738500 -200.59968 -200.59968 -0.26378822 -0.36507872 0.097004488 -0.52329043 -200.59968 0 1738600 -200.59968 -200.59968 -0.052553057 -0.17911518 -0.14735764 0.16881365 -200.59968 0 1738700 -200.59968 -200.59968 0.0064190758 0.010126806 0.0049974415 0.0041329798 -200.59968 0 1738800 -200.59968 -200.59968 0.005861724 0.0049275319 0.005840602 0.0068170381 -200.59968 0 1738900 -200.59968 -200.59968 1.4965913e-06 9.4349188e-05 -0.00014084073 5.0981319e-05 -200.59968 0 1739000 -200.59968 -200.59968 -2.1120846e-09 -2.1805998e-08 1.7771424e-08 -2.3016803e-09 -200.59968 0 1739077 -200.59968 -200.59968 -4.8762947e-09 -9.0262854e-09 -4.3921751e-09 -1.2104235e-09 -200.59968 0 Loop time of 9.52881 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 = -200.599256521 -200.599677494 -200.599677494 Force two-norm initial, final = 0.247695 4.28143e-11 Force max component initial, final = 0.203368 3.65493e-11 Final line search alpha, max atom move = 1 3.65493e-11 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7136 | 8.7136 | 8.7136 | 0.0 | 91.45 Neigh | 0.30216 | 0.30216 | 0.30216 | 0.0 | 3.17 Comm | 0.14425 | 0.14425 | 0.14425 | 0.0 | 1.51 Output | 0.0005815 | 0.0005815 | 0.0005815 | 0.0 | 0.01 Modify | 0.0018778 | 0.0018778 | 0.0018778 | 0.0 | 0.02 Other | | 0.3663 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74906 ave 74906 max 74906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74906 Ave neighs/atom = 645.741 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 : 1739077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1739077 -200.61321 -200.61321 -4.3385152 17.365927 -5.8222166 -24.559256 -200.61321 0 1739100 -200.6133 -200.6133 0.46864402 -4.551081 1.5027017 4.4543114 -200.6133 0 1739200 -200.61331 -200.61331 0.61635139 0.69152955 0.78050508 0.37701954 -200.61331 0 1739300 -200.61332 -200.61332 -0.16881313 0.061985334 -0.071182291 -0.49724243 -200.61332 0 1739400 -200.61332 -200.61332 0.0058120779 -0.36646242 -0.086957469 0.47085612 -200.61332 0 1739500 -200.61332 -200.61332 0.038847169 -0.021844339 0.037488079 0.10089777 -200.61332 0 1739600 -200.61332 -200.61332 -0.011653662 -0.031097311 -0.056735381 0.052871707 -200.61332 0 1739700 -200.61332 -200.61332 0.011149517 0.025408724 0.03518856 -0.027148733 -200.61332 0 1739800 -200.61332 -200.61332 5.1564386e-05 0.00037122859 -0.0041365073 0.0039199718 -200.61332 0 1739900 -200.61332 -200.61332 -0.00022374491 0.00033842541 -0.00078059707 -0.00022906307 -200.61332 0 1740000 -200.61332 -200.61332 -1.0157588e-06 4.7422574e-06 4.3399783e-06 -1.2129512e-05 -200.61332 0 1740100 -200.61332 -200.61332 -6.8269545e-08 -1.8500325e-06 -4.2990573e-08 1.6882144e-06 -200.61332 0 1740167 -200.61332 -200.61332 3.5370081e-08 4.9571499e-08 2.2994404e-08 3.3544342e-08 -200.61332 0 Loop time of 11.4814 on 1 procs for 1090 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.613207403 -200.613318312 -200.613318312 Force two-norm initial, final = 0.125785 3.53655e-10 Force max component initial, final = 0.0994668 2.00737e-10 Final line search alpha, max atom move = 1 2.00737e-10 Iterations, force evaluations = 1090 2180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.704 | 10.704 | 10.704 | 0.0 | 93.23 Neigh | 0.083181 | 0.083181 | 0.083181 | 0.0 | 0.72 Comm | 0.19426 | 0.19426 | 0.19426 | 0.0 | 1.69 Output | 0.00064349 | 0.00064349 | 0.00064349 | 0.0 | 0.01 Modify | 0.0022595 | 0.0022595 | 0.0022595 | 0.0 | 0.02 Other | | 0.4972 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74898 ave 74898 max 74898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74898 Ave neighs/atom = 645.672 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1740167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1740167 -200.61112 -200.61112 0.56320972 0.07403096 -1.9227431 3.5383413 -200.61112 0 1740200 -200.61114 -200.61114 -0.0023471365 0.34229208 -0.52420091 0.17486742 -200.61114 0 1740300 -200.61114 -200.61114 0.055572835 0.13241643 -0.055633897 0.089935971 -200.61114 0 1740400 -200.61114 -200.61114 0.094714336 -0.10698487 0.26686587 0.12426201 -200.61114 0 1740500 -200.61114 -200.61114 0.054729799 0.19919374 -0.054118009 0.019113663 -200.61114 0 1740600 -200.61114 -200.61114 0.050198162 0.13025819 0.12852149 -0.10818519 -200.61114 0 1740700 -200.61114 -200.61114 0.080381111 0.10150498 0.090182839 0.049455512 -200.61114 0 1740800 -200.61114 -200.61114 0.0054503209 -0.0001276587 0.00076533246 0.015713289 -200.61114 0 1740845 -200.61114 -200.61114 0.00090232455 -6.0807294e-05 0.00034520459 0.0024225764 -200.61114 0 Loop time of 7.08215 on 1 procs for 678 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.61112352 -200.611136638 -200.611136638 Force two-norm initial, final = 0.0178721 1.34196e-05 Force max component initial, final = 0.01433 9.81114e-06 Final line search alpha, max atom move = 1 9.81114e-06 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6685 | 6.6685 | 6.6685 | 0.0 | 94.16 Neigh | 0.015713 | 0.015713 | 0.015713 | 0.0 | 0.22 Comm | 0.11426 | 0.11426 | 0.11426 | 0.0 | 1.61 Output | 0.00040841 | 0.00040841 | 0.00040841 | 0.0 | 0.01 Modify | 0.0014298 | 0.0014298 | 0.0014298 | 0.0 | 0.02 Other | | 0.2818 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74866 ave 74866 max 74866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74866 Ave neighs/atom = 645.397 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 : 1740845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1740845 -200.59308 -200.59308 5.799683 -17.220756 2.2487661 32.371039 -200.59308 0 1740900 -200.59325 -200.59325 -1.0884444 -2.3668284 0.37698845 -1.2754932 -200.59325 0 1741000 -200.59326 -200.59326 -0.62763287 -0.20040759 -1.198378 -0.48411297 -200.59326 0 1741100 -200.59326 -200.59326 -0.039662118 0.19705396 -0.40846797 0.092427652 -200.59326 0 1741200 -200.59326 -200.59326 0.0058547832 -0.00026708321 0.0016967497 0.016134683 -200.59326 0 1741300 -200.59326 -200.59326 0.056125237 0.058415122 0.066909923 0.043050665 -200.59326 0 1741400 -200.59326 -200.59326 -0.0010799242 -0.0062851455 0.0080484199 -0.005003047 -200.59326 0 1741500 -200.59326 -200.59326 -0.0011791305 -0.0014390521 -0.0036279994 0.0015296602 -200.59326 0 1741600 -200.59326 -200.59326 4.9145942e-06 -4.2004308e-05 -3.7128033e-05 9.3876123e-05 -200.59326 0 1741700 -200.59326 -200.59326 1.5164568e-06 6.74325e-07 2.3798205e-06 1.4952248e-06 -200.59326 0 1741800 -200.59326 -200.59326 -9.1617633e-10 -1.5806422e-09 1.5394224e-10 -1.321829e-09 -200.59326 0 1741832 -200.59326 -200.59326 -4.9744315e-09 -7.1358725e-09 -2.7485614e-10 -7.5125659e-09 -200.59326 0 Loop time of 10.4507 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 = -200.593077792 -200.593257089 -200.593257089 Force two-norm initial, final = 0.151184 4.21657e-11 Force max component initial, final = 0.131101 3.04231e-11 Final line search alpha, max atom move = 1 3.04231e-11 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6498 | 9.6498 | 9.6498 | 0.0 | 92.34 Neigh | 0.16757 | 0.16757 | 0.16757 | 0.0 | 1.60 Comm | 0.19501 | 0.19501 | 0.19501 | 0.0 | 1.87 Output | 0.00059772 | 0.00059772 | 0.00059772 | 0.0 | 0.01 Modify | 0.0020669 | 0.0020669 | 0.0020669 | 0.0 | 0.02 Other | | 0.4356 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74886 ave 74886 max 74886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74886 Ave neighs/atom = 645.569 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 : 1741832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1741832 -200.56095 -200.56095 10.398571 -32.710293 5.9064146 57.99959 -200.56095 0 1741900 -200.56148 -200.56148 -0.6359889 0.78235554 -1.5152813 -1.1750409 -200.56148 0 1742000 -200.56149 -200.56149 0.49814334 0.72449704 0.69399966 0.075933326 -200.56149 0 1742100 -200.56149 -200.56149 -0.48166079 0.15641813 -0.12611748 -1.475283 -200.56149 0 1742200 -200.56149 -200.56149 0.030615981 0.30129193 -0.51955835 0.31011437 -200.56149 0 1742300 -200.56149 -200.56149 0.00100369 0.0024742022 -0.0060256488 0.0065625165 -200.56149 0 1742400 -200.56149 -200.56149 -0.00050755585 -0.0027457283 -0.0021915069 0.0034145677 -200.56149 0 1742500 -200.56149 -200.56149 -0.00017991832 -7.3277653e-05 -0.00039115087 -7.5326442e-05 -200.56149 0 1742600 -200.56149 -200.56149 -4.7381925e-05 -3.4604592e-05 -1.7516065e-05 -9.002512e-05 -200.56149 0 1742700 -200.56149 -200.56149 1.4210633e-05 -6.0238408e-06 3.0787195e-05 1.7868547e-05 -200.56149 0 1742800 -200.56149 -200.56149 -4.455864e-06 -2.8218983e-05 3.2568789e-05 -1.7717398e-05 -200.56149 0 1742803 -200.56149 -200.56149 -8.8446306e-06 -2.1677695e-05 4.9891487e-06 -9.8453455e-06 -200.56149 0 Loop time of 10.2938 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 = -200.560946638 -200.561492633 -200.561492633 Force two-norm initial, final = 0.274821 1.06079e-07 Force max component initial, final = 0.234907 8.78249e-08 Final line search alpha, max atom move = 1 8.78249e-08 Iterations, force evaluations = 971 1941 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5739 | 9.5739 | 9.5739 | 0.0 | 93.01 Neigh | 0.15172 | 0.15172 | 0.15172 | 0.0 | 1.47 Comm | 0.15171 | 0.15171 | 0.15171 | 0.0 | 1.47 Output | 0.00064945 | 0.00064945 | 0.00064945 | 0.0 | 0.01 Modify | 0.010186 | 0.010186 | 0.010186 | 0.0 | 0.10 Other | | 0.4056 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74874 ave 74874 max 74874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74874 Ave neighs/atom = 645.466 Neighbor list builds = 57 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1742803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1742803 -200.51802 -200.51802 14.112306 -45.586351 8.7955103 79.127759 -200.51802 0 1742900 -200.51895 -200.51895 -2.0640044 -1.5999051 -1.5151447 -3.0769635 -200.51895 0 1743000 -200.51899 -200.51899 -1.0124461 -0.31466337 -2.3395004 -0.38317463 -200.51899 0 1743100 -200.51899 -200.51899 0.045680182 0.44528981 -0.26004977 -0.048199495 -200.51899 0 1743200 -200.519 -200.519 -0.30092497 -0.24444302 -0.17760335 -0.48072855 -200.519 0 1743300 -200.519 -200.519 -0.06371647 -0.10095486 0.012934242 -0.10312879 -200.519 0 1743400 -200.519 -200.519 -0.046607197 0.015542939 0.0016515227 -0.15701605 -200.519 0 1743500 -200.519 -200.519 0.015641184 -0.0017760632 0.046480452 0.0022191625 -200.519 0 1743600 -200.519 -200.519 0.00018322398 -0.00056708182 0.0017086853 -0.00059193154 -200.519 0 1743700 -200.519 -200.519 -2.0296574e-05 0.00025466949 -0.00024008754 -7.5471667e-05 -200.519 0 1743800 -200.519 -200.519 -6.6675195e-07 -3.2530247e-06 -1.0060349e-06 2.2588037e-06 -200.519 0 1743900 -200.519 -200.519 -5.7001068e-08 -1.8974626e-07 1.8499898e-07 -1.6625592e-07 -200.519 0 1743983 -200.519 -200.519 -7.4352898e-10 -6.0216806e-09 8.1975081e-09 -4.4064144e-09 -200.519 0 Loop time of 12.6917 on 1 procs for 1180 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.518024937 -200.518996876 -200.518996876 Force two-norm initial, final = 0.376954 5.24311e-11 Force max component initial, final = 0.32051 3.3205e-11 Final line search alpha, max atom move = 1 3.3205e-11 Iterations, force evaluations = 1180 2360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.539 | 11.539 | 11.539 | 0.0 | 90.92 Neigh | 0.44648 | 0.44648 | 0.44648 | 0.0 | 3.52 Comm | 0.18437 | 0.18437 | 0.18437 | 0.0 | 1.45 Output | 0.00064802 | 0.00064802 | 0.00064802 | 0.0 | 0.01 Modify | 0.0024614 | 0.0024614 | 0.0024614 | 0.0 | 0.02 Other | | 0.5186 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74798 ave 74798 max 74798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74798 Ave neighs/atom = 644.81 Neighbor list builds = 134 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1743983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1743983 -200.46829 -200.46829 16.829795 -53.765859 11.09758 93.157663 -200.46829 0 1744000 -200.46935 -200.46935 2.1005183 3.1253 1.5246878 1.6515672 -200.46935 0 1744100 -200.46958 -200.46958 -0.056334337 0.36435482 0.95253543 -1.4858933 -200.46958 0 1744200 -200.4696 -200.4696 0.610689 0.49252126 0.2915657 1.04798 -200.4696 0 1744300 -200.4696 -200.4696 0.53075113 0.59055177 0.86080025 0.14090135 -200.4696 0 1744400 -200.4696 -200.4696 -0.077676851 -0.1564053 0.22908703 -0.30571229 -200.4696 0 1744500 -200.4696 -200.4696 0.060742006 0.034142792 0.00035507317 0.14772815 -200.4696 0 1744600 -200.4696 -200.4696 -0.090030968 -0.086735157 -0.11561461 -0.067743136 -200.4696 0 1744700 -200.4696 -200.4696 0.00023004371 0.00022894092 0.00021164652 0.00024954368 -200.4696 0 1744800 -200.4696 -200.4696 -1.0088713e-05 -1.0176049e-05 -1.0294928e-05 -9.7951634e-06 -200.4696 0 1744900 -200.4696 -200.4696 8.978002e-11 3.7772137e-10 -4.8525657e-09 4.7441844e-09 -200.4696 0 1745000 -200.4696 -200.4696 -8.7243186e-09 -1.0319293e-08 -9.9532404e-09 -5.9004227e-09 -200.4696 0 1745100 -200.4696 -200.4696 1.3991708e-09 -6.5261333e-10 3.064794e-09 1.7853318e-09 -200.4696 0 1745103 -200.4696 -200.4696 -1.0439451e-09 4.8407216e-10 -2.5554191e-09 -1.0604884e-09 -200.4696 0 Loop time of 12.1815 on 1 procs for 1120 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.468292954 -200.469598959 -200.469598959 Force two-norm initial, final = 0.444236 1.18218e-11 Force max component initial, final = 0.377388 1.03525e-11 Final line search alpha, max atom move = 1 1.03525e-11 Iterations, force evaluations = 1120 2240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.025 | 11.025 | 11.025 | 0.0 | 90.50 Neigh | 0.41628 | 0.41628 | 0.41628 | 0.0 | 3.42 Comm | 0.26272 | 0.26272 | 0.26272 | 0.0 | 2.16 Output | 0.00071645 | 0.00071645 | 0.00071645 | 0.0 | 0.01 Modify | 0.0023589 | 0.0023589 | 0.0023589 | 0.0 | 0.02 Other | | 0.4749 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74754 ave 74754 max 74754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74754 Ave neighs/atom = 644.431 Neighbor list builds = 150 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 : 1745103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1745103 -200.4158 -200.4158 18.025668 -57.842473 11.904936 100.01454 -200.4158 0 1745200 -200.41725 -200.41725 -0.22837288 -0.032819956 -0.44817872 -0.20411995 -200.41725 0 1745300 -200.41726 -200.41726 0.034332734 0.083322754 0.070544248 -0.050868801 -200.41726 0 1745400 -200.41726 -200.41726 0.060476765 0.040181537 0.04577037 0.095478389 -200.41726 0 1745500 -200.41726 -200.41726 -0.0090904816 -0.019788871 0.017228065 -0.024710639 -200.41726 0 1745600 -200.41726 -200.41726 -0.054312812 -0.096812484 -0.027544459 -0.038581494 -200.41726 0 1745700 -200.41726 -200.41726 -0.0097079712 -0.013955993 0.0051517383 -0.020319659 -200.41726 0 1745800 -200.41726 -200.41726 -0.015942113 0.000797985 -0.015597017 -0.033027306 -200.41726 0 1745900 -200.41726 -200.41726 0.0067013368 -0.00033521328 0.013267381 0.0071718432 -200.41726 0 1746000 -200.41726 -200.41726 0.00028362833 0.00095874344 0.00098633459 -0.001094193 -200.41726 0 1746100 -200.41726 -200.41726 -0.00032798487 0.00069025018 0.00071964625 -0.002393851 -200.41726 0 1746200 -200.41726 -200.41726 -0.00053029698 9.6665669e-05 -0.000816537 -0.00087101961 -200.41726 0 1746300 -200.41726 -200.41726 -7.3600174e-07 -4.5223494e-05 -1.3529899e-06 4.4368479e-05 -200.41726 0 1746400 -200.41726 -200.41726 -3.642498e-06 -1.097212e-05 -2.2079206e-05 2.2123833e-05 -200.41726 0 1746500 -200.41726 -200.41726 -3.8363511e-07 4.6390362e-07 -2.2575371e-06 6.4272817e-07 -200.41726 0 1746580 -200.41726 -200.41726 2.2962531e-09 4.4808117e-09 5.3478909e-10 1.8731586e-09 -200.41726 0 Loop time of 15.5464 on 1 procs for 1477 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.415800084 -200.41725946 -200.41725946 Force two-norm initial, final = 0.477124 2.83249e-11 Force max component initial, final = 0.40523 1.81639e-11 Final line search alpha, max atom move = 1 1.81639e-11 Iterations, force evaluations = 1477 2954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.471 | 14.471 | 14.471 | 0.0 | 93.08 Neigh | 0.17443 | 0.17443 | 0.17443 | 0.0 | 1.12 Comm | 0.27313 | 0.27313 | 0.27313 | 0.0 | 1.76 Output | 0.00087523 | 0.00087523 | 0.00087523 | 0.0 | 0.01 Modify | 0.0031276 | 0.0031276 | 0.0031276 | 0.0 | 0.02 Other | | 0.6241 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74726 ave 74726 max 74726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74726 Ave neighs/atom = 644.19 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 : 1746580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1746580 -200.36421 -200.36421 17.802593 -58.22343 12.069765 99.561444 -200.36421 0 1746600 -200.36542 -200.36542 -4.9658809 -13.768909 24.52968 -25.658414 -200.36542 0 1746700 -200.36561 -200.36561 -0.777763 -0.095624146 -0.79111648 -1.4465484 -200.36561 0 1746800 -200.36562 -200.36562 0.069682328 0.49694769 -0.11649597 -0.17140473 -200.36562 0 1746900 -200.36562 -200.36562 -0.048369732 -0.16107285 -0.16192133 0.17788499 -200.36562 0 1747000 -200.36562 -200.36562 -0.036041071 -0.050328093 -0.12496697 0.067171849 -200.36562 0 1747100 -200.36562 -200.36562 0.049677658 -0.0068361397 0.031247183 0.12462193 -200.36562 0 1747200 -200.36562 -200.36562 0.020181995 0.019076617 -0.0028819652 0.044351334 -200.36562 0 1747300 -200.36562 -200.36562 5.3298668e-05 -0.00046825915 0.00043059308 0.00019756207 -200.36562 0 1747400 -200.36562 -200.36562 0.00031434508 0.00064261922 0.00010434425 0.00019607175 -200.36562 0 1747412 -200.36562 -200.36562 -0.00052710454 0.0024755249 -0.0028281103 -0.0012287282 -200.36562 0 Loop time of 8.91493 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 = -200.364206171 -200.365619286 -200.365619286 Force two-norm initial, final = 0.476332 1.66087e-05 Force max component initial, final = 0.403463 1.14611e-05 Final line search alpha, max atom move = 1 1.14611e-05 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1202 | 8.1202 | 8.1202 | 0.0 | 91.09 Neigh | 0.24961 | 0.24961 | 0.24961 | 0.0 | 2.80 Comm | 0.13967 | 0.13967 | 0.13967 | 0.0 | 1.57 Output | 0.00052762 | 0.00052762 | 0.00052762 | 0.0 | 0.01 Modify | 0.001735 | 0.001735 | 0.001735 | 0.0 | 0.02 Other | | 0.4031 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74750 ave 74750 max 74750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74750 Ave neighs/atom = 644.397 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 : 1747412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1747412 -200.31655 -200.31655 16.701344 -54.343051 11.273824 93.17326 -200.31655 0 1747500 -200.31773 -200.31773 -0.71606649 0.63254856 -1.8031207 -0.97762729 -200.31773 0 1747600 -200.31776 -200.31776 -0.26146295 -0.24006932 -0.16063293 -0.3836866 -200.31776 0 1747700 -200.31776 -200.31776 0.031249876 0.035855078 0.040834612 0.017059939 -200.31776 0 1747800 -200.31776 -200.31776 0.013641811 0.021588367 0.034712137 -0.01537507 -200.31776 0 1747900 -200.31776 -200.31776 -0.0061260539 0.0031753455 -0.004623678 -0.016929829 -200.31776 0 1748000 -200.31776 -200.31776 -0.00848329 0.0053999544 -0.00204269 -0.028807134 -200.31776 0 1748100 -200.31776 -200.31776 -0.011051916 -0.0065815162 -0.0039227441 -0.022651488 -200.31776 0 1748200 -200.31776 -200.31776 0.00035573424 0.00035010702 0.00054335139 0.0001737443 -200.31776 0 1748300 -200.31776 -200.31776 1.4018829e-05 -1.8895686e-05 5.7682741e-05 3.2694338e-06 -200.31776 0 1748400 -200.31776 -200.31776 -5.1104312e-06 -1.0543078e-05 -2.7275492e-06 -2.0606658e-06 -200.31776 0 1748500 -200.31776 -200.31776 -1.9571958e-07 -2.0243299e-07 -1.5877279e-07 -2.2595297e-07 -200.31776 0 1748600 -200.31776 -200.31776 -3.4226182e-08 -4.0521022e-08 -8.0053434e-09 -5.4152182e-08 -200.31776 0 1748700 -200.31776 -200.31776 -1.0833473e-08 -6.2960301e-09 -1.9491123e-09 -2.4255276e-08 -200.31776 0 1748749 -200.31776 -200.31776 -1.8906597e-10 5.8359751e-10 -9.3187724e-10 -2.1891817e-10 -200.31776 0 Loop time of 14.0772 on 1 procs for 1337 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.316549174 -200.317756895 -200.317756895 Force two-norm initial, final = 0.445446 1.49252e-11 Force max component initial, final = 0.377641 3.77718e-12 Final line search alpha, max atom move = 1 3.77718e-12 Iterations, force evaluations = 1337 2674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.039 | 13.039 | 13.039 | 0.0 | 92.62 Neigh | 0.16172 | 0.16172 | 0.16172 | 0.0 | 1.15 Comm | 0.23223 | 0.23223 | 0.23223 | 0.0 | 1.65 Output | 0.00080276 | 0.00080276 | 0.00080276 | 0.0 | 0.01 Modify | 0.010978 | 0.010978 | 0.010978 | 0.0 | 0.08 Other | | 0.6327 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74702 ave 74702 max 74702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74702 Ave neighs/atom = 643.983 Neighbor list builds = 58 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1748749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1748749 -200.27525 -200.27525 14.519078 -47.754749 9.8444716 81.467511 -200.27525 0 1748800 -200.27612 -200.27612 0.69226762 -0.19751345 2.8528339 -0.57851761 -200.27612 0 1748900 -200.27615 -200.27615 -1.1593191 -1.7211099 -1.3944985 -0.36234898 -200.27615 0 1749000 -200.27616 -200.27616 0.14947535 0.35491677 0.60307094 -0.50956167 -200.27616 0 1749100 -200.27616 -200.27616 0.14742298 0.20087037 0.17002268 0.071375885 -200.27616 0 1749200 -200.27616 -200.27616 0.074625753 -0.14300378 -0.0073597176 0.37424075 -200.27616 0 1749300 -200.27616 -200.27616 0.025713184 0.060610861 0.053948696 -0.037420006 -200.27616 0 1749400 -200.27616 -200.27616 -0.017101523 -0.04907193 -0.038672528 0.036439888 -200.27616 0 1749500 -200.27616 -200.27616 0.023106697 0.0042721564 0.038078461 0.026969474 -200.27616 0 1749600 -200.27616 -200.27616 0.0053754104 0.0062498637 -0.0032431538 0.013119521 -200.27616 0 1749700 -200.27616 -200.27616 -0.0066232339 -0.011054847 -0.0053575085 -0.0034573464 -200.27616 0 1749800 -200.27616 -200.27616 0.0052622529 0.0042095506 0.009222761 0.0023544473 -200.27616 0 1749900 -200.27616 -200.27616 0.0026987873 0.0072193428 0.00070606321 0.00017095595 -200.27616 0 1750000 -200.27616 -200.27616 -4.436714e-05 -0.0001639328 4.5990348e-05 -1.5158971e-05 -200.27616 0 1750100 -200.27616 -200.27616 -1.291844e-05 -1.3786869e-05 -1.3097166e-05 -1.1871285e-05 -200.27616 0 1750200 -200.27616 -200.27616 -1.6947647e-07 -1.7796874e-07 -1.8441393e-07 -1.4604675e-07 -200.27616 0 1750280 -200.27616 -200.27616 -8.384457e-09 -8.1884226e-09 -6.0774526e-09 -1.0887496e-08 -200.27616 0 Loop time of 16.1334 on 1 procs for 1531 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.275247803 -200.276157927 -200.276157927 Force two-norm initial, final = 0.389958 7.10484e-11 Force max component initial, final = 0.330252 4.41297e-11 Final line search alpha, max atom move = 1 4.41297e-11 Iterations, force evaluations = 1531 3062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.99 | 14.99 | 14.99 | 0.0 | 92.92 Neigh | 0.1818 | 0.1818 | 0.1818 | 0.0 | 1.13 Comm | 0.29434 | 0.29434 | 0.29434 | 0.0 | 1.82 Output | 0.00093865 | 0.00093865 | 0.00093865 | 0.0 | 0.01 Modify | 0.0031826 | 0.0031826 | 0.0031826 | 0.0 | 0.02 Other | | 0.6627 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74866 ave 74866 max 74866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74866 Ave neighs/atom = 645.397 Neighbor list builds = 64 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1750280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1750280 -200.24213 -200.24213 11.30901 -38.671583 7.946824 64.651789 -200.24213 0 1750300 -200.24262 -200.24262 2.4530931 0.96936188 1.4684657 4.9214518 -200.24262 0 1750400 -200.2427 -200.2427 -0.44953613 -0.39693806 -0.28691385 -0.66475648 -200.2427 0 1750500 -200.24271 -200.24271 -0.39742294 -0.30761341 0.28564104 -1.1702965 -200.24271 0 1750600 -200.24271 -200.24271 0.70812078 1.4633889 -0.14840299 0.80937645 -200.24271 0 1750700 -200.24271 -200.24271 -0.033301826 -0.011050559 0.040623549 -0.12947847 -200.24271 0 1750800 -200.24271 -200.24271 0.0077370817 -0.012094753 0.0016973623 0.033608636 -200.24271 0 1750900 -200.24271 -200.24271 0.015899185 0.011763093 0.0058840944 0.030050368 -200.24271 0 1751000 -200.24271 -200.24271 -0.0034187083 -0.0020184364 -0.0056150278 -0.0026226608 -200.24271 0 1751100 -200.24271 -200.24271 -0.0095645988 -0.027301171 0.018359477 -0.019752103 -200.24271 0 1751200 -200.24271 -200.24271 -0.00014128026 -0.00024083982 -0.0023271051 0.0021441041 -200.24271 0 1751300 -200.24271 -200.24271 5.4397388e-06 1.2795089e-06 5.8146414e-05 -4.3106706e-05 -200.24271 0 1751340 -200.24271 -200.24271 1.0790292e-07 -2.063782e-06 2.3337112e-06 5.3779591e-08 -200.24271 0 Loop time of 11.2944 on 1 procs for 1060 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.242128065 -200.242710466 -200.242710466 Force two-norm initial, final = 0.311235 1.09123e-07 Force max component initial, final = 0.262121 2.7699e-08 Final line search alpha, max atom move = 0.5 1.38495e-08 Iterations, force evaluations = 1060 2119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.399 | 10.399 | 10.399 | 0.0 | 92.08 Neigh | 0.27013 | 0.27013 | 0.27013 | 0.0 | 2.39 Comm | 0.19816 | 0.19816 | 0.19816 | 0.0 | 1.75 Output | 0.00067759 | 0.00067759 | 0.00067759 | 0.0 | 0.01 Modify | 0.0022156 | 0.0022156 | 0.0022156 | 0.0 | 0.02 Other | | 0.4238 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74850 ave 74850 max 74850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74850 Ave neighs/atom = 645.259 Neighbor list builds = 82 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 : 1751340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1751340 -200.21845 -200.21845 8.574203 -27.355601 5.9401012 47.138109 -200.21845 0 1751400 -200.21874 -200.21874 0.11658344 0.00096878345 -0.019711488 0.36849303 -200.21874 0 1751500 -200.21876 -200.21876 0.015654783 -0.039553324 -0.10910069 0.19561836 -200.21876 0 1751600 -200.21876 -200.21876 -0.16526036 -0.1720779 -0.28575862 -0.03794456 -200.21876 0 1751700 -200.21876 -200.21876 0.01913312 -0.049352625 0.041661038 0.065090947 -200.21876 0 1751800 -200.21876 -200.21876 0.01569857 0.0088940691 0.010193075 0.028008565 -200.21876 0 1751900 -200.21876 -200.21876 -0.028776194 -0.042307003 -0.056385237 0.012363658 -200.21876 0 1752000 -200.21876 -200.21876 0.002873346 0.0077400245 0.0059369912 -0.0050569776 -200.21876 0 1752100 -200.21876 -200.21876 1.9591507e-05 -9.7801629e-05 0.00047195346 -0.00031537731 -200.21876 0 1752200 -200.21876 -200.21876 -9.8246978e-05 -0.00018181308 0.00023334423 -0.00034627209 -200.21876 0 1752300 -200.21876 -200.21876 -0.0001496476 -0.00019885447 1.4617487e-05 -0.00026470581 -200.21876 0 1752400 -200.21876 -200.21876 -6.2104393e-06 0.0002799365 -0.00032610163 2.7533805e-05 -200.21876 0 1752466 -200.21876 -200.21876 1.6151768e-08 2.5057042e-08 6.9755528e-08 -4.6357266e-08 -200.21876 0 Loop time of 11.9414 on 1 procs for 1126 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.218454672 -200.218756996 -200.218756996 Force two-norm initial, final = 0.225225 9.88416e-09 Force max component initial, final = 0.191135 1.91482e-09 Final line search alpha, max atom move = 0.5 9.57409e-10 Iterations, force evaluations = 1126 2252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.033 | 11.033 | 11.033 | 0.0 | 92.39 Neigh | 0.20662 | 0.20662 | 0.20662 | 0.0 | 1.73 Comm | 0.23105 | 0.23105 | 0.23105 | 0.0 | 1.93 Output | 0.00065517 | 0.00065517 | 0.00065517 | 0.0 | 0.01 Modify | 0.0023482 | 0.0023482 | 0.0023482 | 0.0 | 0.02 Other | | 0.4675 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9574 ave 9574 max 9574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74862 ave 74862 max 74862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74862 Ave neighs/atom = 645.362 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 : 1752466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1752466 -200.20506 -200.20506 4.7109926 -15.772294 3.3380682 26.567204 -200.20506 0 1752500 -200.20515 -200.20515 0.18447559 -0.45392866 0.44205566 0.56529976 -200.20515 0 1752600 -200.20516 -200.20516 -0.6554643 -0.70911993 -0.8254807 -0.43179227 -200.20516 0 1752700 -200.20516 -200.20516 -0.15380904 -0.056556152 -0.12975288 -0.27511809 -200.20516 0 1752800 -200.20516 -200.20516 0.002081763 -0.0070468008 -0.028735437 0.042027526 -200.20516 0 1752900 -200.20516 -200.20516 -0.073208049 -0.071024788 0.036054852 -0.18465421 -200.20516 0 1753000 -200.20516 -200.20516 -0.036727402 -0.022010571 -0.062755653 -0.025415983 -200.20516 0 1753100 -200.20516 -200.20516 0.0016321034 0.0012018966 0.0029305186 0.00076389507 -200.20516 0 1753200 -200.20516 -200.20516 -0.0010433751 -0.0021492985 0.00012794278 -0.0011087695 -200.20516 0 1753300 -200.20516 -200.20516 -1.2096155e-05 -1.3216808e-05 -1.2635333e-05 -1.0436324e-05 -200.20516 0 1753400 -200.20516 -200.20516 3.8251464e-08 -4.6137299e-08 2.0964701e-08 1.3992699e-07 -200.20516 0 1753463 -200.20516 -200.20516 6.451896e-10 4.9556708e-10 -4.7841829e-10 1.91842e-09 -200.20516 0 Loop time of 10.4584 on 1 procs for 997 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.20506021 -200.205160118 -200.205160118 Force two-norm initial, final = 0.127722 1.09519e-11 Force max component initial, final = 0.107734 7.77919e-12 Final line search alpha, max atom move = 1 7.77919e-12 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7101 | 9.7101 | 9.7101 | 0.0 | 92.85 Neigh | 0.067053 | 0.067053 | 0.067053 | 0.0 | 0.64 Comm | 0.16672 | 0.16672 | 0.16672 | 0.0 | 1.59 Output | 0.00058985 | 0.00058985 | 0.00058985 | 0.0 | 0.01 Modify | 0.0020759 | 0.0020759 | 0.0020759 | 0.0 | 0.02 Other | | 0.5118 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9574 ave 9574 max 9574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75034 ave 75034 max 75034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75034 Ave neighs/atom = 646.845 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 : 1753463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1753463 -200.20238 -200.20238 0.78525394 -3.4934871 0.6724836 5.1767653 -200.20238 0 1753500 -200.20239 -200.20239 0.05380265 0.14092429 -0.065906369 0.086390027 -200.20239 0 1753600 -200.20239 -200.20239 0.13257703 -0.057984247 0.23957979 0.21613554 -200.20239 0 1753700 -200.20239 -200.20239 -0.075815568 -0.13231329 -0.08501801 -0.010115407 -200.20239 0 1753800 -200.20239 -200.20239 -0.080469866 -0.0065083974 -0.075351141 -0.15955006 -200.20239 0 1753900 -200.20239 -200.20239 -0.002061229 -0.013463528 0.013936391 -0.0066565501 -200.20239 0 1754000 -200.20239 -200.20239 -0.0061980838 -0.029079566 -0.0096666126 0.020151928 -200.20239 0 1754100 -200.20239 -200.20239 0.013947462 0.023061177 0.0058980705 0.012883137 -200.20239 0 1754200 -200.20239 -200.20239 -0.008954894 -0.014922894 0.0062426706 -0.018184458 -200.20239 0 1754300 -200.20239 -200.20239 -0.0049062627 -0.008468301 0.013909903 -0.02016039 -200.20239 0 1754400 -200.20239 -200.20239 -0.00590813 -0.0026768515 -0.0089117166 -0.006135822 -200.20239 0 1754424 -200.20239 -200.20239 0.0087149451 0.002652723 0.013181418 0.010310694 -200.20239 0 Loop time of 10.0277 on 1 procs for 961 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.202384587 -200.202393067 -200.202393067 Force two-norm initial, final = 0.0262014 7.09348e-05 Force max component initial, final = 0.0209936 5.34554e-05 Final line search alpha, max atom move = 1 5.34554e-05 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5266 | 9.5266 | 9.5266 | 0.0 | 95.00 Neigh | 0.00384 | 0.00384 | 0.00384 | 0.0 | 0.04 Comm | 0.11149 | 0.11149 | 0.11149 | 0.0 | 1.11 Output | 0.00064111 | 0.00064111 | 0.00064111 | 0.0 | 0.01 Modify | 0.0020769 | 0.0020769 | 0.0020769 | 0.0 | 0.02 Other | | 0.383 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9574 ave 9574 max 9574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75046 ave 75046 max 75046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75046 Ave neighs/atom = 646.948 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 : 1754424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1754424 -200.21051 -200.21051 -2.6825744 9.3489072 -1.7660034 -15.630627 -200.21051 0 1754500 -200.21055 -200.21055 0.054028966 -0.47200158 -0.054540615 0.68862909 -200.21055 0 1754600 -200.21055 -200.21055 0.091256725 -0.027954488 0.17704808 0.12467658 -200.21055 0 1754700 -200.21055 -200.21055 -0.085521681 -0.063002407 -0.073769995 -0.11979264 -200.21055 0 1754800 -200.21055 -200.21055 -0.011580452 0.073147766 -0.099628311 -0.0082608118 -200.21055 0 1754900 -200.21055 -200.21055 0.0012459178 0.007651067 0.040766455 -0.044679768 -200.21055 0 1755000 -200.21055 -200.21055 0.0022850203 -0.0037389806 -0.0071444813 0.017738523 -200.21055 0 1755100 -200.21055 -200.21055 -0.002931461 -0.00065022892 -0.0022697099 -0.0058744441 -200.21055 0 1755200 -200.21055 -200.21055 4.9484768e-07 7.2741664e-06 -6.8039347e-06 1.0143113e-06 -200.21055 0 1755300 -200.21055 -200.21055 2.549895e-07 4.1245227e-07 -2.7282491e-07 6.2534115e-07 -200.21055 0 1755400 -200.21055 -200.21055 -7.6006713e-08 -4.0854849e-08 -9.46772e-08 -9.248809e-08 -200.21055 0 1755485 -200.21055 -200.21055 1.5554803e-10 -2.852173e-11 -1.7035043e-10 6.6551626e-10 -200.21055 0 Loop time of 11.1185 on 1 procs for 1061 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.210508032 -200.210546149 -200.210546149 Force two-norm initial, final = 0.0753062 3.36141e-12 Force max component initial, final = 0.0633883 2.69899e-12 Final line search alpha, max atom move = 1 2.69899e-12 Iterations, force evaluations = 1061 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.43 | 10.43 | 10.43 | 0.0 | 93.80 Neigh | 0.047633 | 0.047633 | 0.047633 | 0.0 | 0.43 Comm | 0.18146 | 0.18146 | 0.18146 | 0.0 | 1.63 Output | 0.00062633 | 0.00062633 | 0.00062633 | 0.0 | 0.01 Modify | 0.0022361 | 0.0022361 | 0.0022361 | 0.0 | 0.02 Other | | 0.4569 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75018 ave 75018 max 75018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75018 Ave neighs/atom = 646.707 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 : 1755485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1755485 -200.22916 -200.22916 -6.6790574 21.008301 -4.6448852 -36.400588 -200.22916 0 1755500 -200.22931 -200.22931 -2.4729484 -1.5957197 -4.1409958 -1.6821297 -200.22931 0 1755600 -200.22934 -200.22934 -0.50182032 -0.40386549 -0.65019347 -0.451402 -200.22934 0 1755700 -200.22934 -200.22934 -0.011461224 0.062488494 -0.31648275 0.21961058 -200.22934 0 1755800 -200.22934 -200.22934 -0.038693794 0.0013091085 -0.23645706 0.11906657 -200.22934 0 1755900 -200.22934 -200.22934 0.022894165 0.013451965 0.0057118904 0.04951864 -200.22934 0 1756000 -200.22934 -200.22934 0.014154844 0.025487595 0.0067124306 0.010264507 -200.22934 0 1756100 -200.22934 -200.22934 0.0037597855 0.0071006513 0.0084723032 -0.004293598 -200.22934 0 1756200 -200.22934 -200.22934 -0.011755944 -0.029738733 -0.0082524744 0.0027233772 -200.22934 0 1756254 -200.22934 -200.22934 -3.8775819e-05 0.0042129268 0.0015604701 -0.0058897244 -200.22934 0 Loop time of 8.13233 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 = -200.22915549 -200.229340505 -200.229340505 Force two-norm initial, final = 0.173733 3.10709e-05 Force max component initial, final = 0.147614 2.38856e-05 Final line search alpha, max atom move = 1 2.38856e-05 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5835 | 7.5835 | 7.5835 | 0.0 | 93.25 Neigh | 0.089819 | 0.089819 | 0.089819 | 0.0 | 1.10 Comm | 0.13221 | 0.13221 | 0.13221 | 0.0 | 1.63 Output | 0.00048232 | 0.00048232 | 0.00048232 | 0.0 | 0.01 Modify | 0.0016332 | 0.0016332 | 0.0016332 | 0.0 | 0.02 Other | | 0.3247 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74838 ave 74838 max 74838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74838 Ave neighs/atom = 645.155 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1756254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1756254 -200.25771 -200.25771 -9.7819858 32.304976 -6.6072504 -55.043683 -200.25771 0 1756300 -200.25811 -200.25811 4.3775271 3.4661065 2.2103833 7.4560914 -200.25811 0 1756400 -200.25813 -200.25813 0.76097278 0.99640575 0.29203192 0.99448069 -200.25813 0 1756500 -200.25813 -200.25813 0.12590405 -0.067771882 0.32699126 0.11849277 -200.25813 0 1756600 -200.25813 -200.25813 0.024075628 0.0029981201 -0.077741181 0.14696994 -200.25813 0 1756700 -200.25813 -200.25813 -0.013273182 0.039781145 0.016031859 -0.09563255 -200.25813 0 1756800 -200.25813 -200.25813 0.0065079454 0.0001957328 -0.047404301 0.066732405 -200.25813 0 1756900 -200.25813 -200.25813 0.045960778 0.10381189 0.025160365 0.0089100814 -200.25813 0 1757000 -200.25813 -200.25813 -0.0038810772 -0.0073610682 -0.0028434333 -0.0014387302 -200.25813 0 1757100 -200.25813 -200.25813 -0.0020903913 0.0018879432 0.0023557267 -0.010514844 -200.25813 0 1757200 -200.25813 -200.25813 -0.0027960405 -0.00067052955 0.0011884252 -0.0089060172 -200.25813 0 1757300 -200.25813 -200.25813 0.0059592944 0.0065143564 0.0069655723 0.0043979546 -200.25813 0 1757393 -200.25813 -200.25813 -0.0027944585 -0.0022424938 0.00017787022 -0.0063187519 -200.25813 0 Loop time of 12.066 on 1 procs for 1139 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.257705446 -200.258129904 -200.258129904 Force two-norm initial, final = 0.263577 2.81448e-05 Force max component initial, final = 0.223201 2.56246e-05 Final line search alpha, max atom move = 1 2.56246e-05 Iterations, force evaluations = 1139 2278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.255 | 11.255 | 11.255 | 0.0 | 93.28 Neigh | 0.1376 | 0.1376 | 0.1376 | 0.0 | 1.14 Comm | 0.19481 | 0.19481 | 0.19481 | 0.0 | 1.61 Output | 0.00066209 | 0.00066209 | 0.00066209 | 0.0 | 0.01 Modify | 0.0024221 | 0.0024221 | 0.0024221 | 0.0 | 0.02 Other | | 0.475 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74830 ave 74830 max 74830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74830 Ave neighs/atom = 645.086 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 : 1757393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1757393 -200.2951 -200.2951 -12.796313 41.761053 -8.5417727 -71.60822 -200.2951 0 1757400 -200.29557 -200.29557 3.2593924 7.4505604 -0.12806649 2.4556833 -200.29557 0 1757500 -200.29582 -200.29582 0.050539458 -1.6043233 -0.28820533 2.044147 -200.29582 0 1757600 -200.29582 -200.29582 0.32332973 -0.31116406 -0.38805049 1.6692037 -200.29582 0 1757700 -200.29582 -200.29582 -0.16946541 -0.12256043 -0.14492759 -0.24090821 -200.29582 0 1757800 -200.29582 -200.29582 0.021783405 0.079227242 0.045808792 -0.059685818 -200.29582 0 1757900 -200.29582 -200.29582 -0.24541444 -0.25762559 -0.23336062 -0.24525711 -200.29582 0 1758000 -200.29582 -200.29582 0.016475306 0.011715648 0.013158387 0.024551885 -200.29582 0 1758100 -200.29582 -200.29582 0.0014275251 -0.0020841033 0.00081931468 0.0055473638 -200.29582 0 1758200 -200.29582 -200.29582 -0.0067473527 -0.0045856546 -0.017829282 0.002172879 -200.29582 0 1758300 -200.29582 -200.29582 0.001993314 0.00084660859 0.0060637713 -0.00093043799 -200.29582 0 1758339 -200.29582 -200.29582 0.0017319376 -0.0018852807 0.0010238295 0.0060572639 -200.29582 0 Loop time of 10.1505 on 1 procs for 946 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 = -200.295097927 -200.295823762 -200.295823762 Force two-norm initial, final = 0.342283 2.77991e-05 Force max component initial, final = 0.29034 2.45625e-05 Final line search alpha, max atom move = 1 2.45625e-05 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3087 | 9.3087 | 9.3087 | 0.0 | 91.71 Neigh | 0.25304 | 0.25304 | 0.25304 | 0.0 | 2.49 Comm | 0.15332 | 0.15332 | 0.15332 | 0.0 | 1.51 Output | 0.00060177 | 0.00060177 | 0.00060177 | 0.0 | 0.01 Modify | 0.0019782 | 0.0019782 | 0.0019782 | 0.0 | 0.02 Other | | 0.4328 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74658 ave 74658 max 74658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74658 Ave neighs/atom = 643.603 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 : 1758339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1758339 -200.3398 -200.3398 -14.985486 49.198922 -9.9037202 -84.251661 -200.3398 0 1758400 -200.34079 -200.34079 0.52462711 1.7600753 -0.58858125 0.40238729 -200.34079 0 1758500 -200.34082 -200.34082 0.13187407 -0.067717158 0.21764533 0.24569403 -200.34082 0 1758600 -200.34083 -200.34083 -0.36360294 -0.37673142 -0.32132744 -0.39274995 -200.34083 0 1758700 -200.34083 -200.34083 -0.006737889 -0.0069510789 -0.02142297 0.0081603816 -200.34083 0 1758800 -200.34083 -200.34083 0.0078632676 -4.9595828e-05 0.0054899976 0.018149401 -200.34083 0 1758900 -200.34083 -200.34083 0.011692368 0.0031138785 0.0088260022 0.023137224 -200.34083 0 1759000 -200.34083 -200.34083 0.0012156574 0.0036754253 0.00023587743 -0.00026433052 -200.34083 0 1759072 -200.34083 -200.34083 -5.5331904e-07 1.2166931e-05 -1.6180023e-05 2.3531341e-06 -200.34083 0 Loop time of 7.83959 on 1 procs for 733 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.339795319 -200.340825218 -200.340825218 Force two-norm initial, final = 0.402814 7.50495e-07 Force max component initial, final = 0.34156 1.63199e-07 Final line search alpha, max atom move = 0.5 8.15994e-08 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2194 | 7.2194 | 7.2194 | 0.0 | 92.09 Neigh | 0.17465 | 0.17465 | 0.17465 | 0.0 | 2.23 Comm | 0.1206 | 0.1206 | 0.1206 | 0.0 | 1.54 Output | 0.00042486 | 0.00042486 | 0.00042486 | 0.0 | 0.01 Modify | 0.0015407 | 0.0015407 | 0.0015407 | 0.0 | 0.02 Other | | 0.323 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74714 ave 74714 max 74714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74714 Ave neighs/atom = 644.086 Neighbor list builds = 69 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 : 1759072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1759072 -200.38967 -200.38967 -16.287441 54.433429 -10.948063 -92.34769 -200.38967 0 1759100 -200.39076 -200.39076 2.4432726 -4.2398204 -0.1465792 11.716217 -200.39076 0 1759200 -200.39094 -200.39094 0.41250274 -0.24987093 0.35861176 1.1287674 -200.39094 0 1759300 -200.39094 -200.39094 -0.20851888 -0.17202719 -0.33522314 -0.1183063 -200.39094 0 1759400 -200.39094 -200.39094 0.042673643 0.023512351 -0.094271124 0.1987797 -200.39094 0 1759500 -200.39094 -200.39094 -0.059920187 -0.071414331 -0.040160566 -0.068185664 -200.39094 0 1759600 -200.39094 -200.39094 -0.00061887604 0.0066660383 -0.025822504 0.017299838 -200.39094 0 1759700 -200.39094 -200.39094 -0.044640944 -0.046360451 -0.017456932 -0.070105449 -200.39094 0 1759800 -200.39094 -200.39094 -0.0082698404 -0.01216306 0.0035322976 -0.016178759 -200.39094 0 1759900 -200.39094 -200.39094 -0.0028799598 -0.002436364 -0.0034300675 -0.002773448 -200.39094 0 1760000 -200.39094 -200.39094 -0.0003293771 -0.00024161885 -0.00026912144 -0.00047739101 -200.39094 0 1760100 -200.39094 -200.39094 -5.8047728e-06 -7.6824035e-06 -4.6867026e-06 -5.0452122e-06 -200.39094 0 1760134 -200.39094 -200.39094 -1.1816704e-08 -4.1805716e-07 -5.80886e-07 9.6349305e-07 -200.39094 0 Loop time of 11.3247 on 1 procs for 1062 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.389666581 -200.390938753 -200.390938753 Force two-norm initial, final = 0.442628 2.29124e-08 Force max component initial, final = 0.374324 5.99176e-09 Final line search alpha, max atom move = 0.5 2.99588e-09 Iterations, force evaluations = 1062 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.325 | 10.325 | 10.325 | 0.0 | 91.17 Neigh | 0.26763 | 0.26763 | 0.26763 | 0.0 | 2.36 Comm | 0.20682 | 0.20682 | 0.20682 | 0.0 | 1.83 Output | 0.00064373 | 0.00064373 | 0.00064373 | 0.0 | 0.01 Modify | 0.002244 | 0.002244 | 0.002244 | 0.0 | 0.02 Other | | 0.5226 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74726 ave 74726 max 74726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74726 Ave neighs/atom = 644.19 Neighbor list builds = 88 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 : 1760134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1760134 -200.44197 -200.44197 -16.894295 56.050317 -11.082369 -95.650834 -200.44197 0 1760200 -200.44331 -200.44331 -3.2380201 -9.4814255 2.5363964 -2.7690312 -200.44331 0 1760300 -200.44337 -200.44337 -0.23471605 0.14177562 -0.88100271 0.035078951 -200.44337 0 1760400 -200.44337 -200.44337 -0.024788214 0.55312819 -0.34318537 -0.28430747 -200.44337 0 1760500 -200.44337 -200.44337 -0.037878745 0.041095402 -0.15712337 0.0023917308 -200.44337 0 1760600 -200.44337 -200.44337 0.13057527 0.085522723 0.12716898 0.17903411 -200.44337 0 1760700 -200.44337 -200.44337 0.00075868994 -0.0038506922 0.006770846 -0.00064408401 -200.44337 0 1760800 -200.44337 -200.44337 -0.0013483908 -0.0007460478 -0.0022674049 -0.0010317197 -200.44337 0 1760900 -200.44337 -200.44337 1.2424421e-05 0.00010024891 -7.76712e-05 1.4695556e-05 -200.44337 0 1761000 -200.44337 -200.44337 -1.4907218e-09 -1.7310817e-09 5.4392729e-09 -8.1803568e-09 -200.44337 0 1761077 -200.44337 -200.44337 1.245863e-08 1.2729492e-08 9.0417382e-09 1.5604659e-08 -200.44337 0 Loop time of 10.1173 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 = -200.441974325 -200.44337335 -200.44337335 Force two-norm initial, final = 0.457688 9.14701e-11 Force max component initial, final = 0.387648 6.32533e-11 Final line search alpha, max atom move = 1 6.32533e-11 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2539 | 9.2539 | 9.2539 | 0.0 | 91.47 Neigh | 0.29005 | 0.29005 | 0.29005 | 0.0 | 2.87 Comm | 0.17993 | 0.17993 | 0.17993 | 0.0 | 1.78 Output | 0.0087466 | 0.0087466 | 0.0087466 | 0.0 | 0.09 Modify | 0.0019929 | 0.0019929 | 0.0019929 | 0.0 | 0.02 Other | | 0.3827 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74766 ave 74766 max 74766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74766 Ave neighs/atom = 644.534 Neighbor list builds = 100 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1761077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1761077 -200.49339 -200.49339 -16.650517 53.943028 -10.759099 -93.13548 -200.49339 0 1761100 -200.4946 -200.4946 -2.7718156 -0.9586283 -3.9704898 -3.3863289 -200.4946 0 1761200 -200.49469 -200.49469 -0.85064272 -3.0726233 -0.86546472 1.3861599 -200.49469 0 1761300 -200.49474 -200.49474 -0.12598342 0.40746009 -0.73737213 -0.04803823 -200.49474 0 1761400 -200.49475 -200.49475 0.15663448 -0.023069351 0.55593757 -0.062964779 -200.49475 0 1761500 -200.49475 -200.49475 -0.0038099084 0.020450718 -0.013963697 -0.017916746 -200.49475 0 1761600 -200.49475 -200.49475 -0.038262461 -0.027790696 -0.068622937 -0.018373751 -200.49475 0 1761700 -200.49475 -200.49475 0.004771095 -0.00577312 0.017295164 0.0027912413 -200.49475 0 1761800 -200.49475 -200.49475 0.0064833645 -0.0096968939 -0.0085909379 0.037737925 -200.49475 0 1761855 -200.49475 -200.49475 -0.0025860808 -0.0041298711 -0.00091689964 -0.0027114716 -200.49475 0 Loop time of 8.57249 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 = -200.493394422 -200.494747704 -200.494747704 Force two-norm initial, final = 0.444348 2.77939e-05 Force max component initial, final = 0.37739 1.67263e-05 Final line search alpha, max atom move = 1 1.67263e-05 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6284 | 7.6284 | 7.6284 | 0.0 | 88.99 Neigh | 0.42408 | 0.42408 | 0.42408 | 0.0 | 4.95 Comm | 0.1812 | 0.1812 | 0.1812 | 0.0 | 2.11 Output | 0.00050235 | 0.00050235 | 0.00050235 | 0.0 | 0.01 Modify | 0.0016468 | 0.0016468 | 0.0016468 | 0.0 | 0.02 Other | | 0.3367 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74794 ave 74794 max 74794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74794 Ave neighs/atom = 644.776 Neighbor list builds = 152 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 : 1761855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1761855 -200.5401 -200.5401 -15.048194 48.17142 -9.5113611 -83.804642 -200.5401 0 1761900 -200.54115 -200.54115 -2.2789582 -1.6113259 -4.7154036 -0.5101452 -200.54115 0 1762000 -200.54121 -200.54121 0.30997268 -0.84260464 0.32305853 1.4494641 -200.54121 0 1762100 -200.54122 -200.54122 0.70956893 0.86848101 0.61115783 0.64906795 -200.54122 0 1762200 -200.54122 -200.54122 -0.41840577 -0.30714013 -0.53806343 -0.41001377 -200.54122 0 1762300 -200.54122 -200.54122 0.26326882 -0.040802344 0.36877026 0.46183855 -200.54122 0 1762400 -200.54122 -200.54122 -0.028921142 -0.025062445 -0.0036662665 -0.058034716 -200.54122 0 1762500 -200.54122 -200.54122 -0.0061002142 -0.011987798 -0.0041810194 -0.002131825 -200.54122 0 1762600 -200.54122 -200.54122 0.0012469363 0.0011902346 0.0018634547 0.00068711951 -200.54122 0 1762700 -200.54122 -200.54122 0.00035768446 0.00077962113 0.00038379567 -9.0363434e-05 -200.54122 0 1762734 -200.54122 -200.54122 0.00028048297 3.9363773e-05 0.00043314864 0.0003689365 -200.54122 0 Loop time of 9.47667 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 = -200.540102356 -200.541222302 -200.541222302 Force two-norm initial, final = 0.399035 2.74265e-06 Force max component initial, final = 0.339524 1.75481e-06 Final line search alpha, max atom move = 1 1.75481e-06 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6415 | 8.6415 | 8.6415 | 0.0 | 91.19 Neigh | 0.32372 | 0.32372 | 0.32372 | 0.0 | 3.42 Comm | 0.13263 | 0.13263 | 0.13263 | 0.0 | 1.40 Output | 0.0005312 | 0.0005312 | 0.0005312 | 0.0 | 0.01 Modify | 0.001874 | 0.001874 | 0.001874 | 0.0 | 0.02 Other | | 0.3764 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74874 ave 74874 max 74874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74874 Ave neighs/atom = 645.466 Neighbor list builds = 106 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 : 1762734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1762734 -200.5781 -200.5781 -12.211474 38.216543 -7.2485334 -67.602433 -200.5781 0 1762800 -200.57881 -200.57881 -0.51531114 -1.6947506 -1.4942275 1.6430447 -200.57881 0 1762900 -200.57884 -200.57884 0.13929524 -0.37163181 0.75897421 0.030543333 -200.57884 0 1763000 -200.57884 -200.57884 0.1126555 0.3957567 0.027298702 -0.085088889 -200.57884 0 1763100 -200.57884 -200.57884 0.066598923 0.059611157 0.054072489 0.086113122 -200.57884 0 1763200 -200.57884 -200.57884 -0.014325527 0.027660577 -0.063977326 -0.0066598315 -200.57884 0 1763300 -200.57884 -200.57884 -0.012920982 0.0088493893 -0.039274418 -0.008337918 -200.57884 0 1763400 -200.57884 -200.57884 -0.0077038064 0.0024353376 -0.017923107 -0.00762365 -200.57884 0 1763500 -200.57884 -200.57884 7.5179098e-06 3.4809424e-05 0.0001096144 -0.00012187009 -200.57884 0 1763600 -200.57884 -200.57884 1.3615832e-07 7.6288905e-07 5.155891e-07 -8.700032e-07 -200.57884 0 1763679 -200.57884 -200.57884 1.4194904e-08 3.7832786e-08 5.1618056e-08 -4.6866131e-08 -200.57884 0 Loop time of 10.0796 on 1 procs for 945 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.578096209 -200.578839756 -200.578839756 Force two-norm initial, final = 0.320488 4.13407e-10 Force max component initial, final = 0.273843 2.0909e-10 Final line search alpha, max atom move = 1 2.0909e-10 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2681 | 9.2681 | 9.2681 | 0.0 | 91.95 Neigh | 0.2236 | 0.2236 | 0.2236 | 0.0 | 2.22 Comm | 0.17763 | 0.17763 | 0.17763 | 0.0 | 1.76 Output | 0.00053263 | 0.00053263 | 0.00053263 | 0.0 | 0.01 Modify | 0.002012 | 0.002012 | 0.002012 | 0.0 | 0.02 Other | | 0.4078 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74894 ave 74894 max 74894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74894 Ave neighs/atom = 645.638 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 : 1763679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1763679 -200.60369 -200.60369 -8.2267513 24.768419 -4.172644 -45.276029 -200.60369 0 1763700 -200.60399 -200.60399 -2.5745932 -7.4121627 2.0266694 -2.3382862 -200.60399 0 1763800 -200.60402 -200.60402 -0.22192861 1.5517594 -0.47315326 -1.7443919 -200.60402 0 1763900 -200.60402 -200.60402 0.78954463 0.56959683 0.25576642 1.5432706 -200.60402 0 1764000 -200.60403 -200.60403 -0.09257487 -0.64807627 -0.082609797 0.45296146 -200.60403 0 1764100 -200.60403 -200.60403 -0.054424795 -0.070034397 -0.059409506 -0.033830483 -200.60403 0 1764200 -200.60403 -200.60403 -0.010124165 0.00014940795 -0.014073292 -0.016448611 -200.60403 0 1764300 -200.60403 -200.60403 -0.0073552321 -0.047335032 0.025527022 -0.00025768594 -200.60403 0 1764400 -200.60403 -200.60403 -0.01056491 -0.015263144 -0.0072142059 -0.0092173814 -200.60403 0 1764500 -200.60403 -200.60403 -1.5615328e-06 -2.1079906e-05 2.4544043e-06 1.3940904e-05 -200.60403 0 1764512 -200.60403 -200.60403 -4.7239032e-05 0.00016020856 0.00065276717 -0.00095469283 -200.60403 0 Loop time of 8.918 on 1 procs for 833 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.603685178 -200.604027407 -200.604027407 Force two-norm initial, final = 0.212866 4.73874e-06 Force max component initial, final = 0.183383 3.86723e-06 Final line search alpha, max atom move = 1 3.86723e-06 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1305 | 8.1305 | 8.1305 | 0.0 | 91.17 Neigh | 0.25135 | 0.25135 | 0.25135 | 0.0 | 2.82 Comm | 0.16624 | 0.16624 | 0.16624 | 0.0 | 1.86 Output | 0.00053692 | 0.00053692 | 0.00053692 | 0.0 | 0.01 Modify | 0.0017517 | 0.0017517 | 0.0017517 | 0.0 | 0.02 Other | | 0.3677 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74878 ave 74878 max 74878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74878 Ave neighs/atom = 645.5 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 : 1764512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1764512 -200.61417 -200.61417 -3.3320626 8.8285083 -0.29322946 -18.531467 -200.61417 0 1764600 -200.61423 -200.61423 -0.46158537 0.0097385747 0.35568833 -1.750183 -200.61423 0 1764700 -200.61424 -200.61424 0.11413532 0.014073611 0.22028008 0.10805226 -200.61424 0 1764800 -200.61424 -200.61424 0.00057061049 0.0061684471 -0.0070765902 0.0026199746 -200.61424 0 1764900 -200.61424 -200.61424 5.7249959e-05 2.0939244e-05 -7.4472426e-05 0.00022528306 -200.61424 0 1765000 -200.61424 -200.61424 6.0704723e-05 0.00014784862 5.548412e-05 -2.1218574e-05 -200.61424 0 1765083 -200.61424 -200.61424 -1.3983001e-05 -1.1195206e-05 2.5304887e-05 -5.6058685e-05 -200.61424 0 Loop time of 5.97432 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 = -200.614170129 -200.61423571 -200.61423571 Force two-norm initial, final = 0.0846785 2.53912e-07 Force max component initial, final = 0.0750529 2.27049e-07 Final line search alpha, max atom move = 1 2.27049e-07 Iterations, force evaluations = 571 1141 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6195 | 5.6195 | 5.6195 | 0.0 | 94.06 Neigh | 0.038871 | 0.038871 | 0.038871 | 0.0 | 0.65 Comm | 0.071092 | 0.071092 | 0.071092 | 0.0 | 1.19 Output | 0.00033212 | 0.00033212 | 0.00033212 | 0.0 | 0.01 Modify | 0.0012004 | 0.0012004 | 0.0012004 | 0.0 | 0.02 Other | | 0.2434 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74886 ave 74886 max 74886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74886 Ave neighs/atom = 645.569 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 : 1765083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1765083 -200.60843 -200.60843 1.6082386 -8.9576415 3.7674921 10.014865 -200.60843 0 1765100 -200.60845 -200.60845 0.45287154 -2.7813071 0.83584707 3.3040747 -200.60845 0 1765200 -200.60846 -200.60846 -0.18523763 -0.17379962 -0.22835088 -0.15356239 -200.60846 0 1765300 -200.60846 -200.60846 -0.045183112 -0.069803774 0.0021305485 -0.067876112 -200.60846 0 1765400 -200.60846 -200.60846 -0.074915822 0.012618504 -0.041612365 -0.19575361 -200.60846 0 1765500 -200.60846 -200.60846 -0.011254795 -0.021744886 0.020488206 -0.032507707 -200.60846 0 1765600 -200.60846 -200.60846 -0.001248826 -0.0029948132 -0.0083276425 0.0075759777 -200.60846 0 1765700 -200.60846 -200.60846 -6.6693681e-05 0.0090341366 0.00065354109 -0.0098877587 -200.60846 0 1765800 -200.60846 -200.60846 0.0006558083 1.4170214e-05 -7.3998636e-05 0.0020272533 -200.60846 0 1765900 -200.60846 -200.60846 0.00011386818 -2.6868231e-06 0.00024522046 9.9070894e-05 -200.60846 0 1765986 -200.60846 -200.60846 -3.6456447e-08 3.2791529e-07 -7.2202155e-08 -3.6508247e-07 -200.60846 0 Loop time of 9.41328 on 1 procs for 903 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 = -200.608428055 -200.608456861 -200.608456861 Force two-norm initial, final = 0.0575101 2.01454e-09 Force max component initial, final = 0.0405592 1.47851e-09 Final line search alpha, max atom move = 1 1.47851e-09 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8467 | 8.8467 | 8.8467 | 0.0 | 93.98 Neigh | 0.050946 | 0.050946 | 0.050946 | 0.0 | 0.54 Comm | 0.1723 | 0.1723 | 0.1723 | 0.0 | 1.83 Output | 0.00054073 | 0.00054073 | 0.00054073 | 0.0 | 0.01 Modify | 0.0018981 | 0.0018981 | 0.0018981 | 0.0 | 0.02 Other | | 0.3409 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74906 ave 74906 max 74906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74906 Ave neighs/atom = 645.741 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1765986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1765986 -200.58721 -200.58721 6.9248842 -25.171291 7.7960962 38.149847 -200.58721 0 1766000 -200.5874 -200.5874 3.5462814 2.7192657 3.991201 3.9283775 -200.5874 0 1766100 -200.58745 -200.58745 0.42835988 0.80833071 0.60895155 -0.13220261 -200.58745 0 1766200 -200.58745 -200.58745 -0.22949052 0.098611196 -0.15422927 -0.63285349 -200.58745 0 1766300 -200.58745 -200.58745 0.066545769 0.061664898 -0.11492386 0.25289627 -200.58745 0 1766400 -200.58745 -200.58745 0.015357643 0.056860433 0.04349592 -0.054283423 -200.58745 0 1766500 -200.58745 -200.58745 -0.0095621798 -0.052934862 0.080533656 -0.056285334 -200.58745 0 1766600 -200.58745 -200.58745 -0.020980118 0.042133842 -0.054259809 -0.050814388 -200.58745 0 1766700 -200.58745 -200.58745 -0.066247826 -0.043520317 -0.059118682 -0.096104478 -200.58745 0 1766800 -200.58745 -200.58745 -0.00088689389 -0.00056123101 -0.001551706 -0.00054774467 -200.58745 0 1766806 -200.58745 -200.58745 -0.0018539525 -0.0030433194 -0.0020856693 -0.00043286893 -200.58745 0 Loop time of 8.64611 on 1 procs for 820 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.587205208 -200.587452742 -200.587452742 Force two-norm initial, final = 0.190388 1.57583e-05 Force max component initial, final = 0.154505 1.23281e-05 Final line search alpha, max atom move = 1 1.23281e-05 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9604 | 7.9604 | 7.9604 | 0.0 | 92.07 Neigh | 0.16994 | 0.16994 | 0.16994 | 0.0 | 1.97 Comm | 0.15067 | 0.15067 | 0.15067 | 0.0 | 1.74 Output | 0.00054431 | 0.00054431 | 0.00054431 | 0.0 | 0.01 Modify | 0.0017207 | 0.0017207 | 0.0017207 | 0.0 | 0.02 Other | | 0.3628 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74866 ave 74866 max 74866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74866 Ave neighs/atom = 645.397 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 : 1766806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1766806 -200.55295 -200.55295 11.32501 -39.982088 11.057263 62.899854 -200.55295 0 1766900 -200.55357 -200.55357 2.1792271 1.2746042 2.8844012 2.3786758 -200.55357 0 1767000 -200.55358 -200.55358 -0.074484825 -0.10613894 -0.28106872 0.16375318 -200.55358 0 1767100 -200.55358 -200.55358 -0.26828161 -0.41669598 -0.27899286 -0.109156 -200.55358 0 1767200 -200.55358 -200.55358 0.0055178029 0.0058822015 -0.016747339 0.027418547 -200.55358 0 1767300 -200.55358 -200.55358 0.00099749224 -0.021427143 0.070489369 -0.046069749 -200.55358 0 1767400 -200.55358 -200.55358 -0.0094785013 -0.0036399964 -0.016414048 -0.0083814597 -200.55358 0 1767465 -200.55358 -200.55358 -0.0023486009 -0.0038517245 -0.0015289628 -0.0016651155 -200.55358 0 Loop time of 7.02952 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 = -200.552951649 -200.55357986 -200.55357986 Force two-norm initial, final = 0.309293 1.96751e-05 Force max component initial, final = 0.254758 1.56059e-05 Final line search alpha, max atom move = 1 1.56059e-05 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.464 | 6.464 | 6.464 | 0.0 | 91.96 Neigh | 0.15477 | 0.15477 | 0.15477 | 0.0 | 2.20 Comm | 0.12813 | 0.12813 | 0.12813 | 0.0 | 1.82 Output | 0.00036812 | 0.00036812 | 0.00036812 | 0.0 | 0.01 Modify | 0.0013711 | 0.0013711 | 0.0013711 | 0.0 | 0.02 Other | | 0.2808 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74774 ave 74774 max 74774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74774 Ave neighs/atom = 644.603 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 : 1767465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1767465 -200.5093 -200.5093 14.570354 -50.476307 13.287207 80.900161 -200.5093 0 1767500 -200.51023 -200.51023 8.6285935 18.509957 0.64161047 6.734213 -200.51023 0 1767600 -200.51029 -200.51029 -0.63069115 -0.30679506 0.046206309 -1.6314847 -200.51029 0 1767700 -200.5103 -200.5103 -0.28243869 -0.5058119 -0.46880998 0.1273058 -200.5103 0 1767800 -200.5103 -200.5103 -0.10554306 -0.23539962 -0.73284201 0.65161245 -200.5103 0 1767900 -200.51031 -200.51031 -0.0086419213 -0.055241999 -0.38197571 0.41129195 -200.51031 0 1768000 -200.51031 -200.51031 -0.17420222 -0.14475717 -0.19958635 -0.17826314 -200.51031 0 1768100 -200.51031 -200.51031 0.026405234 0.010022015 0.012550875 0.056642812 -200.51031 0 1768200 -200.51031 -200.51031 -0.021013057 -0.02190529 -0.020245909 -0.020887972 -200.51031 0 1768300 -200.51031 -200.51031 -0.00014865437 -0.00021007716 0.00023700363 -0.00047288959 -200.51031 0 1768400 -200.51031 -200.51031 -1.4985325e-07 -8.143245e-08 -2.3362125e-08 -3.4476518e-07 -200.51031 0 1768500 -200.51031 -200.51031 -5.1602466e-09 -1.5089436e-08 -9.3807567e-09 8.9894525e-09 -200.51031 0 1768600 -200.51031 -200.51031 -4.1050069e-10 6.3831919e-10 -3.1049338e-10 -1.5593279e-09 -200.51031 0 1768700 -200.51031 -200.51031 -3.3354906e-11 -1.2643863e-09 5.6232576e-10 6.0199583e-10 -200.51031 0 1768800 -200.51031 -200.51031 -8.2403905e-10 -4.5531904e-10 -5.4215938e-10 -1.4746387e-09 -200.51031 0 1768825 -200.51031 -200.51031 2.7468984e-10 1.5356594e-10 -1.0894169e-10 7.7944529e-10 -200.51031 0 Loop time of 14.3046 on 1 procs for 1360 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.509296782 -200.510309526 -200.510309526 Force two-norm initial, final = 0.395279 3.36097e-12 Force max component initial, final = 0.327696 3.1567e-12 Final line search alpha, max atom move = 1 3.1567e-12 Iterations, force evaluations = 1360 2720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.321 | 13.321 | 13.321 | 0.0 | 93.12 Neigh | 0.17209 | 0.17209 | 0.17209 | 0.0 | 1.20 Comm | 0.22669 | 0.22669 | 0.22669 | 0.0 | 1.58 Output | 0.00085926 | 0.00085926 | 0.00085926 | 0.0 | 0.01 Modify | 0.0028276 | 0.0028276 | 0.0028276 | 0.0 | 0.02 Other | | 0.5811 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74726 ave 74726 max 74726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74726 Ave neighs/atom = 644.19 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 : 1768825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1768825 -200.46029 -200.46029 16.535335 -57.145085 14.578995 92.172096 -200.46029 0 1768900 -200.46154 -200.46154 -0.10759458 3.4513365 0.60414352 -4.3782638 -200.46154 0 1769000 -200.46156 -200.46156 0.67191296 0.9315044 0.62276068 0.46147381 -200.46156 0 1769100 -200.46157 -200.46157 -0.090878116 -0.33264518 -0.11629667 0.17630751 -200.46157 0 1769200 -200.46157 -200.46157 0.18075575 0.22117275 0.10525278 0.21584173 -200.46157 0 1769300 -200.46157 -200.46157 0.12489279 0.077271554 0.13552443 0.16188238 -200.46157 0 1769400 -200.46157 -200.46157 -0.0057723898 -0.0018020901 -0.00258476 -0.012930319 -200.46157 0 1769500 -200.46157 -200.46157 -0.0060472339 -0.0053848181 -0.0054438929 -0.0073129908 -200.46157 0 1769600 -200.46157 -200.46157 -0.0037478587 -0.0059935461 0.00017611719 -0.0054261473 -200.46157 0 1769700 -200.46157 -200.46157 0.00013070977 -0.00074919082 0.00028831964 0.00085300049 -200.46157 0 1769800 -200.46157 -200.46157 4.1230624e-06 1.3106677e-05 1.8460187e-05 -1.9197676e-05 -200.46157 0 1769813 -200.46157 -200.46157 5.4825338e-06 1.1300408e-05 2.8515404e-06 2.2956525e-06 -200.46157 0 Loop time of 10.5176 on 1 procs for 988 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.46029086 -200.461566588 -200.461566588 Force two-norm initial, final = 0.449259 4.82488e-08 Force max component initial, final = 0.373405 4.58022e-08 Final line search alpha, max atom move = 1 4.58022e-08 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6886 | 9.6886 | 9.6886 | 0.0 | 92.12 Neigh | 0.22637 | 0.22637 | 0.22637 | 0.0 | 2.15 Comm | 0.18341 | 0.18341 | 0.18341 | 0.0 | 1.74 Output | 0.00061107 | 0.00061107 | 0.00061107 | 0.0 | 0.01 Modify | 0.0021174 | 0.0021174 | 0.0021174 | 0.0 | 0.02 Other | | 0.4164 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74726 ave 74726 max 74726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74726 Ave neighs/atom = 644.19 Neighbor list builds = 88 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1769813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1769813 -200.4932 -200.4932 -10.592491 2.259449 24.519018 -58.555941 -200.4932 0 1769900 -200.4937 -200.4937 0.50723705 -2.3627817 -1.6066262 5.491119 -200.4937 0 1770000 -200.49372 -200.49372 0.11252889 0.16026768 0.046462135 0.13085684 -200.49372 0 1770100 -200.49372 -200.49372 0.0049132393 0.0098966782 0.028756509 -0.023913469 -200.49372 0 1770200 -200.49372 -200.49372 -0.061595184 -0.037959178 -0.014996763 -0.13182961 -200.49372 0 1770300 -200.49372 -200.49372 -0.011045666 -0.0044348973 0.0080433793 -0.036745481 -200.49372 0 1770400 -200.49372 -200.49372 -0.00066834654 -0.00063371547 -0.00089665279 -0.00047467134 -200.49372 0 1770472 -200.49372 -200.49372 0.0017828027 0.00024129336 0.0019442548 0.00316286 -200.49372 0 Loop time of 7.15361 on 1 procs for 659 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.493199877 -200.493721257 -200.493721257 Force two-norm initial, final = 0.261462 1.51142e-05 Force max component initial, final = 0.237258 1.28168e-05 Final line search alpha, max atom move = 1 1.28168e-05 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4883 | 6.4883 | 6.4883 | 0.0 | 90.70 Neigh | 0.28436 | 0.28436 | 0.28436 | 0.0 | 3.98 Comm | 0.10122 | 0.10122 | 0.10122 | 0.0 | 1.41 Output | 0.00035501 | 0.00035501 | 0.00035501 | 0.0 | 0.00 Modify | 0.0013928 | 0.0013928 | 0.0013928 | 0.0 | 0.02 Other | | 0.278 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74698 ave 74698 max 74698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74698 Ave neighs/atom = 643.948 Neighbor list builds = 106 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 : 1770472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1770472 -200.44591 -200.44591 15.876187 -60.018594 19.647954 87.9992 -200.44591 0 1770500 -200.44696 -200.44696 -11.250483 -10.036113 -4.8827936 -18.832544 -200.44696 0 1770600 -200.44707 -200.44707 0.075041821 -0.72789241 1.0042382 -0.0512203 -200.44707 0 1770700 -200.44708 -200.44708 0.22545459 0.68700701 -0.69681647 0.68617323 -200.44708 0 1770800 -200.44708 -200.44708 0.15097054 0.013950248 0.28789895 0.15106241 -200.44708 0 1770900 -200.44708 -200.44708 0.098943383 -0.06511308 0.19403386 0.16790937 -200.44708 0 1771000 -200.44708 -200.44708 -0.0055688634 0.0079260959 -0.027782125 0.0031494386 -200.44708 0 1771100 -200.44708 -200.44708 -0.00051002805 0.0048008985 -0.011330119 0.0049991362 -200.44708 0 1771200 -200.44708 -200.44708 0.000576647 -0.0010315017 0.0078882158 -0.0051267731 -200.44708 0 1771300 -200.44708 -200.44708 -0.0011623001 7.8034633e-05 -0.00070522269 -0.0028597123 -200.44708 0 1771400 -200.44708 -200.44708 0.001195115 0.00056640906 0.00066270005 0.0023562359 -200.44708 0 1771500 -200.44708 -200.44708 0.00096458893 0.001348503 0.00098150516 0.00056375865 -200.44708 0 1771600 -200.44708 -200.44708 -1.8356447e-05 -1.7223171e-05 -1.9524302e-05 -1.8321868e-05 -200.44708 0 1771700 -200.44708 -200.44708 -5.7654084e-09 -9.9791411e-10 -9.2939417e-09 -7.0043695e-09 -200.44708 0 1771800 -200.44708 -200.44708 -4.4162281e-10 6.8994467e-10 -1.4367135e-10 -1.8711417e-09 -200.44708 0 1771815 -200.44708 -200.44708 -3.3404908e-10 -1.3956732e-09 -5.3706688e-10 9.3059286e-10 -200.44708 0 Loop time of 14.3092 on 1 procs for 1343 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.445911761 -200.44708143 -200.44708143 Force two-norm initial, final = 0.444331 8.11083e-12 Force max component initial, final = 0.356519 5.65715e-12 Final line search alpha, max atom move = 1 5.65715e-12 Iterations, force evaluations = 1343 2686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.127 | 13.127 | 13.127 | 0.0 | 91.74 Neigh | 0.38341 | 0.38341 | 0.38341 | 0.0 | 2.68 Comm | 0.20892 | 0.20892 | 0.20892 | 0.0 | 1.46 Output | 0.00087619 | 0.00087619 | 0.00087619 | 0.0 | 0.01 Modify | 0.0028293 | 0.0028293 | 0.0028293 | 0.0 | 0.02 Other | | 0.5861 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74726 ave 74726 max 74726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74726 Ave neighs/atom = 644.19 Neighbor list builds = 119 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 : 1771815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1771815 -200.4003 -200.4003 15.702248 -58.366963 18.420875 87.05283 -200.4003 0 1771900 -200.4014 -200.4014 -0.06332595 -0.4385437 0.42238326 -0.17381741 -200.4014 0 1772000 -200.40141 -200.40141 0.1674696 0.079216153 -0.051610387 0.47480303 -200.40141 0 1772100 -200.40141 -200.40141 0.023669065 0.010591275 -0.010862561 0.071278482 -200.40141 0 1772200 -200.40141 -200.40141 -0.0098405399 -0.079904605 0.021240831 0.029142154 -200.40141 0 1772300 -200.40141 -200.40141 -0.0012964501 -0.00081162908 0.0067611927 -0.0098389138 -200.40141 0 1772400 -200.40141 -200.40141 -0.00029587376 -0.0069044033 0.0015877409 0.0044290411 -200.40141 0 1772500 -200.40141 -200.40141 0.0005652975 0.00091502741 0.00022804326 0.00055282183 -200.40141 0 1772533 -200.40141 -200.40141 -3.7997101e-06 -2.6606876e-06 -5.1918372e-06 -3.5466055e-06 -200.40141 0 Loop time of 7.62241 on 1 procs for 718 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.400296924 -200.401410544 -200.401410544 Force two-norm initial, final = 0.43658 2.61218e-07 Force max component initial, final = 0.352737 6.33428e-08 Final line search alpha, max atom move = 0.5 3.16714e-08 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9998 | 6.9998 | 6.9998 | 0.0 | 91.83 Neigh | 0.15326 | 0.15326 | 0.15326 | 0.0 | 2.01 Comm | 0.14144 | 0.14144 | 0.14144 | 0.0 | 1.86 Output | 0.00045085 | 0.00045085 | 0.00045085 | 0.0 | 0.01 Modify | 0.0015085 | 0.0015085 | 0.0015085 | 0.0 | 0.02 Other | | 0.326 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74734 ave 74734 max 74734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74734 Ave neighs/atom = 644.259 Neighbor list builds = 59 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 : 1772533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1772533 -200.3588 -200.3588 14.097284 -53.282338 16.19706 79.377129 -200.3588 0 1772600 -200.3597 -200.3597 0.11181052 -0.72977559 -0.88774821 1.9529554 -200.3597 0 1772700 -200.35972 -200.35972 0.23345881 0.56773366 1.0537644 -0.92112162 -200.35972 0 1772800 -200.35972 -200.35972 0.13769778 -0.11419456 0.24724795 0.28003996 -200.35972 0 1772900 -200.35972 -200.35972 0.32089356 0.42804249 0.40186832 0.13276987 -200.35972 0 1773000 -200.35972 -200.35972 -0.013351509 -0.019534113 0.090557415 -0.11107783 -200.35972 0 1773100 -200.35972 -200.35972 -0.0079203383 -0.00055470452 0.12132537 -0.14453168 -200.35972 0 1773200 -200.35972 -200.35972 0.054261061 0.051910285 0.047626626 0.063246272 -200.35972 0 1773300 -200.35972 -200.35972 0.024562238 0.023630571 0.040019859 0.010036284 -200.35972 0 1773400 -200.35972 -200.35972 -0.0099475049 0.0058050377 -0.0020907476 -0.033556805 -200.35972 0 1773500 -200.35972 -200.35972 -0.0033973477 -0.0025758283 0.0035492592 -0.011165474 -200.35972 0 1773600 -200.35972 -200.35972 8.4665233e-06 -3.2918584e-05 4.4035142e-05 1.4283012e-05 -200.35972 0 1773700 -200.35972 -200.35972 -2.2166483e-05 -2.6668342e-05 -2.3165188e-05 -1.6665918e-05 -200.35972 0 1773800 -200.35972 -200.35972 -1.6528511e-07 1.3295586e-07 3.6462676e-07 -9.9343795e-07 -200.35972 0 1773821 -200.35972 -200.35972 -1.2953573e-07 -4.7775236e-07 7.9828324e-07 -7.0913806e-07 -200.35972 0 Loop time of 13.6509 on 1 procs for 1288 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.358801935 -200.359720917 -200.359720917 Force two-norm initial, final = 0.397886 6.56287e-09 Force max component initial, final = 0.321685 3.23514e-09 Final line search alpha, max atom move = 1 3.23514e-09 Iterations, force evaluations = 1288 2575 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.591 | 12.591 | 12.591 | 0.0 | 92.24 Neigh | 0.27997 | 0.27997 | 0.27997 | 0.0 | 2.05 Comm | 0.22244 | 0.22244 | 0.22244 | 0.0 | 1.63 Output | 0.00076675 | 0.00076675 | 0.00076675 | 0.0 | 0.01 Modify | 0.002703 | 0.002703 | 0.002703 | 0.0 | 0.02 Other | | 0.5537 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74682 ave 74682 max 74682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74682 Ave neighs/atom = 643.81 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 : 1773821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1773821 -200.32374 -200.32374 11.991872 -45.051056 13.419687 67.606984 -200.32374 0 1773900 -200.32439 -200.32439 -0.44107773 -0.91873918 -3.0015374 2.5970434 -200.32439 0 1774000 -200.3244 -200.3244 -0.0069385706 -0.077285139 0.045861568 0.010607859 -200.3244 0 1774100 -200.3244 -200.3244 0.017152031 -0.092320199 0.13233 0.011446294 -200.3244 0 1774200 -200.3244 -200.3244 0.0015129858 -0.008580055 -0.0055946163 0.018713629 -200.3244 0 1774300 -200.3244 -200.3244 0.062997792 0.078097812 0.095718135 0.015177429 -200.3244 0 1774400 -200.3244 -200.3244 -6.4170048e-05 0.0013700005 0.0015104472 -0.0030729578 -200.3244 0 1774500 -200.3244 -200.3244 0.0014329241 0.0020954192 0.0017823508 0.0004210022 -200.3244 0 1774600 -200.3244 -200.3244 -1.241841e-05 -1.3812464e-05 -1.0540732e-05 -1.2902035e-05 -200.3244 0 1774700 -200.3244 -200.3244 -2.3367278e-07 -3.7355744e-07 -3.3856689e-07 1.1106009e-08 -200.3244 0 1774800 -200.3244 -200.3244 1.204344e-09 -7.1990876e-09 4.7446111e-09 6.0675085e-09 -200.3244 0 1774900 -200.3244 -200.3244 4.2218937e-10 1.9411636e-10 5.325704e-10 5.3988136e-10 -200.3244 0 1774914 -200.3244 -200.3244 7.889444e-11 -4.9229461e-10 2.9714485e-10 4.3183308e-10 -200.3244 0 Loop time of 11.5881 on 1 procs for 1093 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.323740318 -200.324397864 -200.324397864 Force two-norm initial, final = 0.337917 3.96157e-12 Force max component initial, final = 0.274022 1.99603e-12 Final line search alpha, max atom move = 1 1.99603e-12 Iterations, force evaluations = 1093 2185 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.747 | 10.747 | 10.747 | 0.0 | 92.74 Neigh | 0.17257 | 0.17257 | 0.17257 | 0.0 | 1.49 Comm | 0.19952 | 0.19952 | 0.19952 | 0.0 | 1.72 Output | 0.00067496 | 0.00067496 | 0.00067496 | 0.0 | 0.01 Modify | 0.0022964 | 0.0022964 | 0.0022964 | 0.0 | 0.02 Other | | 0.4663 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74586 ave 74586 max 74586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74586 Ave neighs/atom = 642.983 Neighbor list builds = 64 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1774914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1774914 -200.29683 -200.29683 9.4884034 -34.233715 10.110147 52.588778 -200.29683 0 1775000 -200.29719 -200.29719 1.20543 -0.08961006 2.3800324 1.3258677 -200.29719 0 1775100 -200.29721 -200.29721 -1.2737365 -0.53003959 -1.0372785 -2.2538916 -200.29721 0 1775200 -200.29721 -200.29721 0.05458039 0.064818207 0.045411723 0.053511239 -200.29721 0 1775300 -200.29721 -200.29721 0.040699279 0.064181508 0.12968797 -0.071771646 -200.29721 0 1775400 -200.29721 -200.29721 0.0038753626 -0.0067350729 0.00067093518 0.017690226 -200.29721 0 1775500 -200.29721 -200.29721 0.0024622421 0.0041849885 0.0038982032 -0.00069646534 -200.29721 0 1775600 -200.29721 -200.29721 0.0021500113 0.0059609916 0.0059186673 -0.0054296251 -200.29721 0 1775700 -200.29721 -200.29721 0.00029448536 0.00067272605 -1.1382077e-06 0.00021186823 -200.29721 0 1775800 -200.29721 -200.29721 -2.9521158e-06 -4.4918844e-06 3.4605051e-05 -3.8969514e-05 -200.29721 0 1775839 -200.29721 -200.29721 -1.335006e-07 -8.9498265e-06 6.6474539e-06 1.9018708e-06 -200.29721 0 Loop time of 9.80618 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 = -200.29682504 -200.297214263 -200.297214263 Force two-norm initial, final = 0.260846 5.43309e-08 Force max component initial, final = 0.213174 3.62885e-08 Final line search alpha, max atom move = 1 3.62885e-08 Iterations, force evaluations = 925 1849 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0487 | 9.0487 | 9.0487 | 0.0 | 92.28 Neigh | 0.17747 | 0.17747 | 0.17747 | 0.0 | 1.81 Comm | 0.21729 | 0.21729 | 0.21729 | 0.0 | 2.22 Output | 0.00053287 | 0.00053287 | 0.00053287 | 0.0 | 0.01 Modify | 0.0019107 | 0.0019107 | 0.0019107 | 0.0 | 0.02 Other | | 0.3602 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74714 ave 74714 max 74714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74714 Ave neighs/atom = 644.086 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 : 1775839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1775839 -200.27922 -200.27922 6.2878247 -22.317751 6.5218084 34.659416 -200.27922 0 1775900 -200.27939 -200.27939 0.18422884 0.2880253 0.056658937 0.20800228 -200.27939 0 1776000 -200.27939 -200.27939 0.016594422 0.22612707 -0.25918342 0.082839611 -200.27939 0 1776100 -200.27939 -200.27939 0.028776546 0.016915165 0.019611585 0.049802887 -200.27939 0 1776200 -200.27939 -200.27939 -0.043930757 -0.029561542 -0.0080994493 -0.09413128 -200.27939 0 1776300 -200.27939 -200.27939 -0.010005175 -0.0065201757 -0.033554294 0.010058944 -200.27939 0 1776400 -200.27939 -200.27939 0.0080060712 -0.0061624724 0.0097291758 0.02045151 -200.27939 0 1776500 -200.27939 -200.27939 -0.0019160458 0.0005017101 -0.010407388 0.0041575409 -200.27939 0 1776600 -200.27939 -200.27939 -1.0816249e-05 -0.00036796677 0.00016284706 0.00017267097 -200.27939 0 1776675 -200.27939 -200.27939 2.8589256e-06 8.6825533e-06 5.9025501e-06 -6.0083268e-06 -200.27939 0 Loop time of 8.77582 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 = -200.279224254 -200.2793937 -200.2793937 Force two-norm initial, final = 0.171313 7.60961e-08 Force max component initial, final = 0.140509 3.52049e-08 Final line search alpha, max atom move = 1 3.52049e-08 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1187 | 8.1187 | 8.1187 | 0.0 | 92.51 Neigh | 0.091085 | 0.091085 | 0.091085 | 0.0 | 1.04 Comm | 0.1667 | 0.1667 | 0.1667 | 0.0 | 1.90 Output | 0.00050545 | 0.00050545 | 0.00050545 | 0.0 | 0.01 Modify | 0.0017679 | 0.0017679 | 0.0017679 | 0.0 | 0.02 Other | | 0.3971 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9585 ave 9585 max 9585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74702 ave 74702 max 74702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74702 Ave neighs/atom = 643.983 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 : 1776675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1776675 -200.27165 -200.27165 2.2940442 -9.9651424 2.627018 14.220257 -200.27165 0 1776700 -200.27168 -200.27168 0.16847241 0.19983398 0.22270024 0.082883013 -200.27168 0 1776800 -200.27169 -200.27169 0.0013392151 0.024386896 -0.0064601439 -0.013909107 -200.27169 0 1776900 -200.27169 -200.27169 0.011346688 0.014352943 0.047130144 -0.027443023 -200.27169 0 1777000 -200.27169 -200.27169 0.022391242 0.032191845 0.013043741 0.021938139 -200.27169 0 1777100 -200.27169 -200.27169 0.00058444563 0.007009086 -0.0020705897 -0.0031851594 -200.27169 0 1777200 -200.27169 -200.27169 -0.0016933048 -0.012234192 0.0017855549 0.0053687224 -200.27169 0 1777300 -200.27169 -200.27169 0.00058946277 -0.0019425327 -2.9533373e-05 0.0037404544 -200.27169 0 1777400 -200.27169 -200.27169 -8.4935484e-06 -0.00021057418 -0.00034801396 0.0005331075 -200.27169 0 1777500 -200.27169 -200.27169 2.1501194e-08 9.4472828e-07 -8.3911878e-07 -4.1105911e-08 -200.27169 0 1777574 -200.27169 -200.27169 -3.1094993e-08 -1.9473496e-08 -3.9635006e-08 -3.4176477e-08 -200.27169 0 Loop time of 9.3724 on 1 procs for 899 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.271651916 -200.271686139 -200.271686139 Force two-norm initial, final = 0.0722354 2.27007e-10 Force max component initial, final = 0.0576525 1.60691e-10 Final line search alpha, max atom move = 1 1.60691e-10 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8552 | 8.8552 | 8.8552 | 0.0 | 94.48 Neigh | 0.031345 | 0.031345 | 0.031345 | 0.0 | 0.33 Comm | 0.13048 | 0.13048 | 0.13048 | 0.0 | 1.39 Output | 0.0005517 | 0.0005517 | 0.0005517 | 0.0 | 0.01 Modify | 0.0018761 | 0.0018761 | 0.0018761 | 0.0 | 0.02 Other | | 0.3529 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9574 ave 9574 max 9574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74710 ave 74710 max 74710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74710 Ave neighs/atom = 644.052 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 : 1777574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1777574 -200.27439 -200.27439 -1.0037107 3.3514157 -0.97835594 -5.3841918 -200.27439 0 1777600 -200.2744 -200.2744 0.083833959 -0.069272716 0.21445859 0.10631601 -200.2744 0 1777700 -200.2744 -200.2744 -0.18967304 0.086403402 -0.33810817 -0.31731434 -200.2744 0 1777800 -200.2744 -200.2744 0.13816836 0.25423275 0.10255842 0.057713925 -200.2744 0 1777900 -200.2744 -200.2744 0.04852939 0.045261305 0.162824 -0.062497137 -200.2744 0 1778000 -200.2744 -200.2744 0.092332598 -0.052101752 0.19274621 0.13635334 -200.2744 0 1778100 -200.2744 -200.2744 -0.018624843 -0.023042839 -0.028510347 -0.0043213429 -200.2744 0 1778200 -200.2744 -200.2744 -0.0031087945 -0.015179119 -0.0093989077 0.015251643 -200.2744 0 1778300 -200.2744 -200.2744 -0.022583038 -0.03538319 0.0067662989 -0.039132224 -200.2744 0 1778400 -200.2744 -200.2744 -0.006335044 -0.0083098415 -0.014355821 0.0036605308 -200.2744 0 1778500 -200.2744 -200.2744 0.0053261791 0.0072402885 0.0050972947 0.003640954 -200.2744 0 1778600 -200.2744 -200.2744 0.0083237708 0.0072694128 0.0022429527 0.015458947 -200.2744 0 1778700 -200.2744 -200.2744 -0.013875153 -0.018716435 -0.0089107604 -0.013998264 -200.2744 0 1778800 -200.2744 -200.2744 -0.00016825337 0.00024957299 -9.717874e-05 -0.00065715435 -200.2744 0 1778900 -200.2744 -200.2744 6.5035578e-05 7.6834461e-05 0.00017695495 -5.8682673e-05 -200.2744 0 1778989 -200.2744 -200.2744 -1.2526744e-06 -1.2679849e-06 -1.21288e-06 -1.2771583e-06 -200.2744 0 Loop time of 14.7212 on 1 procs for 1415 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.274388898 -200.27439688 -200.27439688 Force two-norm initial, final = 0.0266684 5.61648e-08 Force max component initial, final = 0.0218294 1.12371e-08 Final line search alpha, max atom move = 0.5 5.61855e-09 Iterations, force evaluations = 1415 2830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.87 | 13.87 | 13.87 | 0.0 | 94.22 Neigh | 0.0077899 | 0.0077899 | 0.0077899 | 0.0 | 0.05 Comm | 0.20899 | 0.20899 | 0.20899 | 0.0 | 1.42 Output | 0.00083351 | 0.00083351 | 0.00083351 | 0.0 | 0.01 Modify | 0.0029986 | 0.0029986 | 0.0029986 | 0.0 | 0.02 Other | | 0.6304 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74706 ave 74706 max 74706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74706 Ave neighs/atom = 644.017 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 : 1778989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1778989 -200.28733 -200.28733 -4.6151114 16.073443 -4.9117403 -25.007037 -200.28733 0 1779000 -200.2874 -200.2874 -0.085651105 1.5440126 0.86991386 -2.6708798 -200.2874 0 1779100 -200.28741 -200.28741 0.12894083 0.48941973 0.077106727 -0.17970396 -200.28741 0 1779200 -200.28742 -200.28742 0.1344051 0.098705617 0.12826232 0.17624738 -200.28742 0 1779300 -200.28742 -200.28742 0.015206485 0.12790337 0.089975468 -0.17225938 -200.28742 0 1779400 -200.28742 -200.28742 0.03415337 0.0819641 0.03817018 -0.017674171 -200.28742 0 1779500 -200.28742 -200.28742 0.019045483 0.0040564446 -0.027524517 0.080604522 -200.28742 0 1779600 -200.28742 -200.28742 0.0080852295 0.010141038 0.012114467 0.0020001831 -200.28742 0 1779700 -200.28742 -200.28742 0.00015245567 -0.00067187947 -0.00051610074 0.0016453472 -200.28742 0 1779800 -200.28742 -200.28742 -0.013129788 -0.0082673023 -0.027487744 -0.0036343175 -200.28742 0 1779900 -200.28742 -200.28742 0.0033073025 0.0026324479 0.0043892222 0.0029002376 -200.28742 0 1780000 -200.28742 -200.28742 -0.00032701953 -0.00032861176 -0.00033111502 -0.0003213318 -200.28742 0 1780100 -200.28742 -200.28742 -3.4420643e-07 6.7100984e-06 4.0369253e-06 -1.1779643e-05 -200.28742 0 1780200 -200.28742 -200.28742 -9.6635004e-07 -1.2247912e-06 -1.9983865e-06 3.241276e-07 -200.28742 0 Loop time of 12.6894 on 1 procs for 1211 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.287326006 -200.287417251 -200.287417251 Force two-norm initial, final = 0.123703 1.6165e-08 Force max component initial, final = 0.101386 8.10199e-09 Final line search alpha, max atom move = 1 8.10199e-09 Iterations, force evaluations = 1211 2421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.853 | 11.853 | 11.853 | 0.0 | 93.41 Neigh | 0.074762 | 0.074762 | 0.074762 | 0.0 | 0.59 Comm | 0.24091 | 0.24091 | 0.24091 | 0.0 | 1.90 Output | 0.0007236 | 0.0007236 | 0.0007236 | 0.0 | 0.01 Modify | 0.0026214 | 0.0026214 | 0.0026214 | 0.0 | 0.02 Other | | 0.5172 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74714 ave 74714 max 74714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74714 Ave neighs/atom = 644.086 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 : 1780200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1780200 -200.30995 -200.30995 -8.1212147 27.650452 -8.3685214 -43.645574 -200.30995 0 1780300 -200.31021 -200.31021 -0.40358418 -0.20578349 -0.18392514 -0.82104391 -200.31021 0 1780400 -200.31022 -200.31022 0.026454544 0.10035927 -0.0016597326 -0.019335906 -200.31022 0 1780500 -200.31022 -200.31022 0.14553674 0.22857563 0.20831877 -0.00028417361 -200.31022 0 1780600 -200.31022 -200.31022 0.0080922239 -0.013397965 -0.04151901 0.079193647 -200.31022 0 1780700 -200.31022 -200.31022 -0.001453253 0.013922825 0.020356862 -0.038639446 -200.31022 0 1780800 -200.31022 -200.31022 -0.0071103067 -0.014153643 -0.015830119 0.0086528413 -200.31022 0 1780900 -200.31022 -200.31022 -0.010732472 -0.017430212 -0.012291587 -0.0024756174 -200.31022 0 1781000 -200.31022 -200.31022 -0.011141398 -0.023580159 0.00051811858 -0.010362152 -200.31022 0 1781100 -200.31022 -200.31022 -0.0028173101 -0.0033718258 -0.0065650176 0.0014849129 -200.31022 0 1781200 -200.31022 -200.31022 -0.0035340306 -0.003436522 -0.0038531867 -0.003312383 -200.31022 0 1781300 -200.31022 -200.31022 -4.8251084e-05 -0.00060327468 -8.2183545e-05 0.00054070498 -200.31022 0 1781400 -200.31022 -200.31022 -1.4502799e-05 -5.462737e-05 0.00021743183 -0.00020631285 -200.31022 0 1781500 -200.31022 -200.31022 -3.7356202e-08 -1.4160659e-06 2.6405949e-07 1.0399378e-06 -200.31022 0 1781600 -200.31022 -200.31022 5.6800892e-09 1.4038895e-08 6.2477172e-08 -5.9475799e-08 -200.31022 0 1781700 -200.31022 -200.31022 -7.6334865e-10 5.0737242e-10 1.5651153e-10 -2.9539299e-09 -200.31022 0 1781800 -200.31022 -200.31022 9.5176137e-10 3.8104782e-09 -5.8501036e-09 4.8949095e-09 -200.31022 0 1781900 -200.31022 -200.31022 2.3861417e-10 2.6332448e-10 -1.3867471e-09 1.8392652e-09 -200.31022 0 1781936 -200.31022 -200.31022 -2.5457788e-10 7.7843136e-10 1.4550606e-10 -1.6876711e-09 -200.31022 0 Loop time of 18.3094 on 1 procs for 1736 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.309947221 -200.310218436 -200.310218436 Force two-norm initial, final = 0.214808 7.74511e-12 Force max component initial, final = 0.176944 6.84248e-12 Final line search alpha, max atom move = 1 6.84248e-12 Iterations, force evaluations = 1736 3472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.138 | 17.138 | 17.138 | 0.0 | 93.60 Neigh | 0.13348 | 0.13348 | 0.13348 | 0.0 | 0.73 Comm | 0.28307 | 0.28307 | 0.28307 | 0.0 | 1.55 Output | 0.0010011 | 0.0010011 | 0.0010011 | 0.0 | 0.01 Modify | 0.0036607 | 0.0036607 | 0.0036607 | 0.0 | 0.02 Other | | 0.7506 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74478 ave 74478 max 74478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74478 Ave neighs/atom = 642.052 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1781936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1781936 -200.34131 -200.34131 -10.362232 39.165725 -11.3577 -58.894722 -200.34131 0 1782000 -200.34179 -200.34179 0.10151901 0.011830933 -0.71020482 1.0029309 -200.34179 0 1782100 -200.34182 -200.34182 -0.57460956 -0.40092629 -1.0802653 -0.24263712 -200.34182 0 1782200 -200.34182 -200.34182 -0.030993761 0.10438738 -0.2493603 0.051991643 -200.34182 0 1782300 -200.34182 -200.34182 0.033240582 0.034348003 -0.061099736 0.12647348 -200.34182 0 1782400 -200.34182 -200.34182 -0.00065244588 -0.043494917 -0.026394236 0.067931815 -200.34182 0 1782500 -200.34182 -200.34182 0.049349506 0.028018496 0.070260023 0.04977 -200.34182 0 1782600 -200.34182 -200.34182 0.015556241 0.021031875 0.01531602 0.010320827 -200.34182 0 1782700 -200.34182 -200.34182 -0.0036843368 -0.0052433667 -0.0039036333 -0.0019060105 -200.34182 0 1782730 -200.34182 -200.34182 -0.00017827454 0.0034859405 -0.0056786634 0.0016578993 -200.34182 0 Loop time of 8.52627 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 = -200.341305681 -200.341816418 -200.341816418 Force two-norm initial, final = 0.29398 3.00512e-05 Force max component initial, final = 0.238746 2.30197e-05 Final line search alpha, max atom move = 1 2.30197e-05 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.832 | 7.832 | 7.832 | 0.0 | 91.86 Neigh | 0.19052 | 0.19052 | 0.19052 | 0.0 | 2.23 Comm | 0.12763 | 0.12763 | 0.12763 | 0.0 | 1.50 Output | 0.00047755 | 0.00047755 | 0.00047755 | 0.0 | 0.01 Modify | 0.0016732 | 0.0016732 | 0.0016732 | 0.0 | 0.02 Other | | 0.374 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74674 ave 74674 max 74674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74674 Ave neighs/atom = 643.741 Neighbor list builds = 70 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1782730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1782730 -200.37994 -200.37994 -13.049129 47.471777 -14.046976 -72.572187 -200.37994 0 1782800 -200.38069 -200.38069 0.75794444 -1.858201 1.8254693 2.306565 -200.38069 0 1782900 -200.38072 -200.38072 -0.089213002 -0.1706083 -0.01218249 -0.084848214 -200.38072 0 1783000 -200.38072 -200.38072 0.036837695 0.13944926 0.074590426 -0.1035266 -200.38072 0 1783100 -200.38072 -200.38072 -0.12788526 -0.25750086 -0.047264763 -0.078890164 -200.38072 0 1783200 -200.38072 -200.38072 0.014044169 0.03070444 -0.014091093 0.02551916 -200.38072 0 1783300 -200.38072 -200.38072 0.024420795 0.039305198 0.0013741164 0.032583069 -200.38072 0 1783400 -200.38072 -200.38072 0.0010743089 -0.0066407018 -0.0061699559 0.016033585 -200.38072 0 1783500 -200.38072 -200.38072 0.0061210812 0.014873089 0.0090284736 -0.0055383194 -200.38072 0 1783600 -200.38072 -200.38072 -0.0049241157 0.00013947792 0.0011399387 -0.016051764 -200.38072 0 1783700 -200.38072 -200.38072 -0.0041654311 0.00039934015 0.00077383852 -0.013669472 -200.38072 0 1783731 -200.38072 -200.38072 0.0072288564 0.0086587166 0.0099928009 0.0030350516 -200.38072 0 Loop time of 10.6468 on 1 procs for 1001 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.379942946 -200.380719848 -200.380719848 Force two-norm initial, final = 0.360464 5.52389e-05 Force max component initial, final = 0.29416 4.05044e-05 Final line search alpha, max atom move = 1 4.05044e-05 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8368 | 9.8368 | 9.8368 | 0.0 | 92.39 Neigh | 0.21078 | 0.21078 | 0.21078 | 0.0 | 1.98 Comm | 0.17303 | 0.17303 | 0.17303 | 0.0 | 1.63 Output | 0.00062037 | 0.00062037 | 0.00062037 | 0.0 | 0.01 Modify | 0.002157 | 0.002157 | 0.002157 | 0.0 | 0.02 Other | | 0.4233 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74678 ave 74678 max 74678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74678 Ave neighs/atom = 643.776 Neighbor list builds = 66 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1783731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1783731 -200.42384 -200.42384 -14.523937 53.989105 -16.564413 -80.996502 -200.42384 0 1783800 -200.4248 -200.4248 -0.46294582 1.3331659 -1.2803104 -1.4416929 -200.4248 0 1783900 -200.42482 -200.42482 0.65962663 1.8067344 -0.41395322 0.58609868 -200.42482 0 1784000 -200.42482 -200.42482 -0.6999657 -0.85356987 -0.52598672 -0.72034052 -200.42482 0 1784100 -200.42484 -200.42484 -0.25312116 -0.41150351 -0.075742104 -0.27211785 -200.42484 0 1784200 -200.42484 -200.42484 0.029149874 0.04229575 0.036726186 0.0084276851 -200.42484 0 1784300 -200.42484 -200.42484 -0.0045323527 -0.0020485528 -0.0017650285 -0.0097834769 -200.42484 0 1784400 -200.42484 -200.42484 -0.003311871 -0.0057731934 -0.0045797409 0.00041732142 -200.42484 0 1784500 -200.42484 -200.42484 0.0017470646 0.0024363521 0.0018359901 0.00096885165 -200.42484 0 1784600 -200.42484 -200.42484 -6.7425888e-06 4.9662981e-05 -2.3932012e-05 -4.5958735e-05 -200.42484 0 1784700 -200.42484 -200.42484 -3.9703056e-07 -8.1466055e-07 -1.1113566e-06 7.3492542e-07 -200.42484 0 1784800 -200.42484 -200.42484 -1.1563304e-10 4.0741048e-09 -2.0744924e-09 -2.3465116e-09 -200.42484 0 1784900 -200.42484 -200.42484 -7.2432598e-10 -1.2624321e-09 -1.0149856e-09 1.0443975e-10 -200.42484 0 1784912 -200.42484 -200.42484 5.2941953e-10 2.8575497e-10 5.2481421e-10 7.7768942e-10 -200.42484 0 Loop time of 12.5892 on 1 procs for 1181 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.423840549 -200.424837212 -200.424837212 Force two-norm initial, final = 0.405134 4.30772e-12 Force max component initial, final = 0.328268 3.15235e-12 Final line search alpha, max atom move = 1 3.15235e-12 Iterations, force evaluations = 1181 2362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.58 | 11.58 | 11.58 | 0.0 | 91.98 Neigh | 0.30654 | 0.30654 | 0.30654 | 0.0 | 2.43 Comm | 0.19654 | 0.19654 | 0.19654 | 0.0 | 1.56 Output | 0.000705 | 0.000705 | 0.000705 | 0.0 | 0.01 Modify | 0.0025177 | 0.0025177 | 0.0025177 | 0.0 | 0.02 Other | | 0.5033 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74730 ave 74730 max 74730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74730 Ave neighs/atom = 644.224 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 : 1784912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1784912 -200.47033 -200.47033 -15.002448 57.513564 -18.023562 -84.497346 -200.47033 0 1785000 -200.4714 -200.4714 -0.36932631 -0.044161066 -0.2470286 -0.81678927 -200.4714 0 1785100 -200.47144 -200.47144 -1.6951238 -2.5168743 -4.2528861 1.684389 -200.47144 0 1785200 -200.47144 -200.47144 -0.14833352 -0.25590192 0.085742808 -0.27484145 -200.47144 0 1785300 -200.47144 -200.47144 0.007721472 -0.054335362 -0.0069352247 0.084435003 -200.47144 0 1785400 -200.47144 -200.47144 0.072436848 0.21418632 0.0449157 -0.041791478 -200.47144 0 1785500 -200.47144 -200.47144 -0.048252628 -0.096215542 0.046252781 -0.094795124 -200.47144 0 1785600 -200.47144 -200.47144 0.0044117051 0.011663919 -0.0071568426 0.0087280391 -200.47144 0 1785700 -200.47144 -200.47144 0.00037231611 0.0013869174 0.00093196382 -0.0012019329 -200.47144 0 1785800 -200.47144 -200.47144 0.00017690893 0.00016472254 3.8337353e-06 0.00036217052 -200.47144 0 1785876 -200.47144 -200.47144 1.0510563e-05 4.0364695e-05 2.7994958e-05 -3.6827964e-05 -200.47144 0 Loop time of 10.4073 on 1 procs for 964 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.470325433 -200.471442245 -200.471442245 Force two-norm initial, final = 0.425806 2.63238e-07 Force max component initial, final = 0.342406 1.63491e-07 Final line search alpha, max atom move = 1 1.63491e-07 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4614 | 9.4614 | 9.4614 | 0.0 | 90.91 Neigh | 0.30796 | 0.30796 | 0.30796 | 0.0 | 2.96 Comm | 0.17642 | 0.17642 | 0.17642 | 0.0 | 1.70 Output | 0.0005331 | 0.0005331 | 0.0005331 | 0.0 | 0.01 Modify | 0.010182 | 0.010182 | 0.010182 | 0.0 | 0.10 Other | | 0.4509 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74738 ave 74738 max 74738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74738 Ave neighs/atom = 644.293 Neighbor list builds = 116 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1785876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1785876 -200.51614 -200.51614 -14.822122 57.068381 -18.920306 -82.61444 -200.51614 0 1785900 -200.51709 -200.51709 1.8683862 4.5193524 -1.5241197 2.6099259 -200.51709 0 1786000 -200.51721 -200.51721 4.6499343 6.9297126 5.7749345 1.2451559 -200.51721 0 1786100 -200.51723 -200.51723 0.13670744 0.16565033 0.16080065 0.083671337 -200.51723 0 1786200 -200.51723 -200.51723 0.2017676 0.1892007 0.15399642 0.26210567 -200.51723 0 1786300 -200.51723 -200.51723 -0.019454177 -0.03918502 -0.032081921 0.012904409 -200.51723 0 1786400 -200.51723 -200.51723 0.00041048973 -0.0036578101 -0.011678473 0.016567753 -200.51723 0 1786500 -200.51723 -200.51723 0.024049368 0.040667401 0.039339962 -0.0078592587 -200.51723 0 1786600 -200.51723 -200.51723 -0.0027192827 0.019572361 -0.013771293 -0.013958916 -200.51723 0 1786700 -200.51723 -200.51723 -5.3160499e-05 -5.5799691e-05 4.2987873e-05 -0.00014666968 -200.51723 0 1786768 -200.51723 -200.51723 5.7276101e-08 1.0689968e-09 7.8709211e-08 9.2050094e-08 -200.51723 0 Loop time of 9.67797 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 = linesearch alpha is zero Energy initial, next-to-last, final = -200.516137378 -200.517228422 -200.517228422 Force two-norm initial, final = 0.419085 9.76357e-09 Force max component initial, final = 0.334726 2.15377e-09 Final line search alpha, max atom move = 0.5 1.07688e-09 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6932 | 8.6932 | 8.6932 | 0.0 | 89.82 Neigh | 0.41673 | 0.41673 | 0.41673 | 0.0 | 4.31 Comm | 0.173 | 0.173 | 0.173 | 0.0 | 1.79 Output | 0.00054216 | 0.00054216 | 0.00054216 | 0.0 | 0.01 Modify | 0.0018749 | 0.0018749 | 0.0018749 | 0.0 | 0.02 Other | | 0.3927 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74762 ave 74762 max 74762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74762 Ave neighs/atom = 644.5 Neighbor list builds = 126 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 : 1786768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1786768 -200.55751 -200.55751 -13.346817 52.823994 -18.841327 -74.023118 -200.55751 0 1786800 -200.5583 -200.5583 -0.63926502 2.736762 0.030323976 -4.6848811 -200.5583 0 1786900 -200.5584 -200.5584 1.0804212 1.2632602 1.6620488 0.31595452 -200.5584 0 1787000 -200.5584 -200.5584 0.033891838 0.036862609 0.18765536 -0.12284246 -200.5584 0 1787100 -200.5584 -200.5584 -0.049212095 -0.11917238 0.097026682 -0.12549058 -200.5584 0 1787200 -200.5584 -200.5584 0.020781514 0.040459348 0.010340506 0.011544688 -200.5584 0 1787300 -200.5584 -200.5584 0.0045343975 0.0019088103 0.0059674355 0.0057269469 -200.5584 0 1787400 -200.5584 -200.5584 1.8425889e-05 9.8577753e-06 1.1248782e-05 3.417111e-05 -200.5584 0 1787500 -200.5584 -200.5584 4.3853333e-08 4.7912182e-06 5.2093759e-06 -9.8690341e-06 -200.5584 0 1787600 -200.5584 -200.5584 8.6135324e-10 -8.6885612e-10 4.9531687e-10 2.957599e-09 -200.5584 0 1787624 -200.5584 -200.5584 -4.9989993e-10 -1.2808342e-09 1.23057e-09 -1.4494356e-09 -200.5584 0 Loop time of 9.28162 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 = -200.557506832 -200.55840423 -200.55840423 Force two-norm initial, final = 0.380779 3.15266e-11 Force max component initial, final = 0.299875 7.71676e-12 Final line search alpha, max atom move = 1 7.71676e-12 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3947 | 8.3947 | 8.3947 | 0.0 | 90.44 Neigh | 0.3308 | 0.3308 | 0.3308 | 0.0 | 3.56 Comm | 0.19629 | 0.19629 | 0.19629 | 0.0 | 2.11 Output | 0.00056982 | 0.00056982 | 0.00056982 | 0.0 | 0.01 Modify | 0.0017972 | 0.0017972 | 0.0017972 | 0.0 | 0.02 Other | | 0.3575 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74794 ave 74794 max 74794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74794 Ave neighs/atom = 644.776 Neighbor list builds = 117 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 : 1787624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1787624 -200.59044 -200.59044 -10.635694 44.457639 -17.634215 -58.730508 -200.59044 0 1787700 -200.591 -200.591 -0.72511334 -1.2767402 -0.99207287 0.093473061 -200.591 0 1787800 -200.59102 -200.59102 0.300498 -0.62564988 0.56977975 0.95736413 -200.59102 0 1787900 -200.59102 -200.59102 -0.41333983 -0.48806407 -0.15701095 -0.59494448 -200.59102 0 1788000 -200.59102 -200.59102 0.46343544 0.55305206 0.99956831 -0.16231406 -200.59102 0 1788100 -200.59102 -200.59102 -0.059468924 -0.066137018 -0.10142765 -0.010842106 -200.59102 0 1788200 -200.59102 -200.59102 0.0004674302 0.022059609 0.037362006 -0.058019324 -200.59102 0 1788300 -200.59102 -200.59102 -0.0059596683 -0.011129401 -0.0037440954 -0.0030055081 -200.59102 0 1788400 -200.59102 -200.59102 -2.3617107e-05 -0.00018903004 -0.00017674095 0.00029491967 -200.59102 0 1788435 -200.59102 -200.59102 4.7040649e-05 -0.00025840003 -0.00030694884 0.00070647081 -200.59102 0 Loop time of 8.70607 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 = -200.590444989 -200.591024357 -200.591024357 Force two-norm initial, final = 0.310347 3.49152e-06 Force max component initial, final = 0.237893 2.86201e-06 Final line search alpha, max atom move = 1 2.86201e-06 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0634 | 8.0634 | 8.0634 | 0.0 | 92.62 Neigh | 0.21507 | 0.21507 | 0.21507 | 0.0 | 2.47 Comm | 0.12983 | 0.12983 | 0.12983 | 0.0 | 1.49 Output | 0.00046301 | 0.00046301 | 0.00046301 | 0.0 | 0.01 Modify | 0.0098424 | 0.0098424 | 0.0098424 | 0.0 | 0.11 Other | | 0.2875 | | | 3.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74854 ave 74854 max 74854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74854 Ave neighs/atom = 645.293 Neighbor list builds = 80 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1788435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1788435 -200.61124 -200.61124 -6.9100144 31.912555 -15.420139 -37.222459 -200.61124 0 1788500 -200.61146 -200.61146 -1.5356073 -1.721972 -3.9850242 1.1001743 -200.61146 0 1788600 -200.61148 -200.61148 -1.0216431 -1.1466244 -0.57992139 -1.3383835 -200.61148 0 1788700 -200.61148 -200.61148 0.19238648 0.54670588 -0.22319634 0.2536499 -200.61148 0 1788800 -200.61148 -200.61148 0.0071880806 0.0079095596 0.0052758141 0.0083788681 -200.61148 0 1788900 -200.61148 -200.61148 5.0040455e-05 -2.4961969e-06 5.4824214e-05 9.7793348e-05 -200.61148 0 1789000 -200.61148 -200.61148 8.3280323e-06 5.4843193e-06 4.7063011e-06 1.4793476e-05 -200.61148 0 1789100 -200.61148 -200.61148 2.2154754e-08 1.8784094e-08 1.8031843e-08 2.9648325e-08 -200.61148 0 1789200 -200.61148 -200.61148 5.8778071e-09 -2.3729816e-10 6.5109306e-09 1.1359789e-08 -200.61148 0 1789300 -200.61148 -200.61148 -2.3280004e-09 -2.8040098e-09 -2.8319246e-09 -1.3480668e-09 -200.61148 0 1789388 -200.61148 -200.61148 1.6441774e-10 3.2130421e-10 2.2185452e-10 -4.9905497e-11 -200.61148 0 Loop time of 10.1331 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 = -200.611238649 -200.611482396 -200.611482396 Force two-norm initial, final = 0.210317 1.93903e-12 Force max component initial, final = 0.150758 1.30099e-12 Final line search alpha, max atom move = 1 1.30099e-12 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.335 | 9.335 | 9.335 | 0.0 | 92.12 Neigh | 0.23088 | 0.23088 | 0.23088 | 0.0 | 2.28 Comm | 0.18816 | 0.18816 | 0.18816 | 0.0 | 1.86 Output | 0.00053692 | 0.00053692 | 0.00053692 | 0.0 | 0.01 Modify | 0.010173 | 0.010173 | 0.010173 | 0.0 | 0.10 Other | | 0.3684 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74918 ave 74918 max 74918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74918 Ave neighs/atom = 645.845 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 : 1789388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1789388 -200.61709 -200.61709 -1.6934015 16.959746 -11.758221 -10.28173 -200.61709 0 1789400 -200.61711 -200.61711 0.23029333 -0.76514035 1.6294239 -0.17340357 -200.61711 0 1789500 -200.61712 -200.61712 0.0029614992 -0.1926391 -0.32632939 0.52785299 -200.61712 0 1789600 -200.61712 -200.61712 -0.03944626 -0.15538651 -0.24992457 0.2869723 -200.61712 0 1789700 -200.61712 -200.61712 0.060607513 0.052903348 -0.1218845 0.25080369 -200.61712 0 1789800 -200.61712 -200.61712 -0.0049136369 -0.013069431 0.0085572876 -0.010228767 -200.61712 0 1789900 -200.61712 -200.61712 0.054161673 0.031613819 0.096260083 0.034611117 -200.61712 0 1790000 -200.61712 -200.61712 0.0015765933 -0.00074020259 0.010147726 -0.0046777436 -200.61712 0 1790100 -200.61712 -200.61712 0.00021606191 0.005355604 0.0058528515 -0.01056027 -200.61712 0 1790200 -200.61712 -200.61712 2.2063963e-06 -8.5933864e-10 2.7308376e-06 3.8892107e-06 -200.61712 0 1790300 -200.61712 -200.61712 -4.5989141e-09 -2.2025963e-08 -6.7529874e-09 1.4982208e-08 -200.61712 0 1790364 -200.61712 -200.61712 7.6821293e-09 1.2401783e-09 9.5348922e-09 1.2271317e-08 -200.61712 0 Loop time of 10.1972 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 = -200.617086696 -200.617119742 -200.617119742 Force two-norm initial, final = 0.0939592 6.34597e-11 Force max component initial, final = 0.0686858 4.96993e-11 Final line search alpha, max atom move = 1 4.96993e-11 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.536 | 9.536 | 9.536 | 0.0 | 93.52 Neigh | 0.015594 | 0.015594 | 0.015594 | 0.0 | 0.15 Comm | 0.17445 | 0.17445 | 0.17445 | 0.0 | 1.71 Output | 0.0005939 | 0.0005939 | 0.0005939 | 0.0 | 0.01 Modify | 0.0103 | 0.0103 | 0.0103 | 0.0 | 0.10 Other | | 0.4603 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74882 ave 74882 max 74882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74882 Ave neighs/atom = 645.534 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 : 1790364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1790364 -200.60672 -200.60672 3.2310087 -0.56436736 -7.9281205 18.185514 -200.60672 0 1790400 -200.60678 -200.60678 0.48610434 0.67323358 0.20665918 0.57842027 -200.60678 0 1790500 -200.60678 -200.60678 -0.16412296 -0.47535379 -0.57044586 0.55343077 -200.60678 0 1790600 -200.60679 -200.60679 -0.082927842 -0.23333087 -0.062439419 0.046986764 -200.60679 0 1790700 -200.60679 -200.60679 0.085466971 -0.026754239 0.20678543 0.076369719 -200.60679 0 1790800 -200.60679 -200.60679 -0.011825744 0.0156783 -0.014311487 -0.036844046 -200.60679 0 1790900 -200.60679 -200.60679 0.00061418932 0.001302459 0.0017502478 -0.0012101389 -200.60679 0 1791000 -200.60679 -200.60679 7.9473435e-05 0.00025203452 0.0002287962 -0.00024241042 -200.60679 0 1791077 -200.60679 -200.60679 7.710849e-07 -0.00070985436 0.00023592987 0.00047623775 -200.60679 0 Loop time of 7.44059 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 = -200.606723258 -200.606787958 -200.606787958 Force two-norm initial, final = 0.0820146 3.61169e-06 Force max component initial, final = 0.0736489 2.87492e-06 Final line search alpha, max atom move = 1 2.87492e-06 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.045 | 7.045 | 7.045 | 0.0 | 94.68 Neigh | 0.015859 | 0.015859 | 0.015859 | 0.0 | 0.21 Comm | 0.13458 | 0.13458 | 0.13458 | 0.0 | 1.81 Output | 0.00045037 | 0.00045037 | 0.00045037 | 0.0 | 0.01 Modify | 0.0014963 | 0.0014963 | 0.0014963 | 0.0 | 0.02 Other | | 0.2432 | | | 3.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74874 ave 74874 max 74874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74874 Ave neighs/atom = 645.466 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 : 1791077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1791077 -200.58075 -200.58075 8.5791187 -17.688079 -3.5629908 46.988426 -200.58075 0 1791100 -200.58107 -200.58107 -0.27536848 0.39086111 -0.81357244 -0.40339412 -200.58107 0 1791200 -200.5811 -200.5811 0.71984914 0.3430907 0.65715138 1.1593053 -200.5811 0 1791300 -200.5811 -200.5811 0.0080858038 0.29437324 0.15005717 -0.42017299 -200.5811 0 1791400 -200.58111 -200.58111 -0.43921051 -0.65807097 -0.27638532 -0.38317523 -200.58111 0 1791500 -200.58111 -200.58111 -0.036791376 -0.10275034 0.015059571 -0.022683356 -200.58111 0 1791600 -200.58111 -200.58111 -0.076777955 -0.0007802067 -0.13241371 -0.097139946 -200.58111 0 1791700 -200.58111 -200.58111 -0.027572915 -0.033321405 -0.013554108 -0.035843232 -200.58111 0 1791800 -200.58111 -200.58111 0.00048164916 -0.0044624733 -0.0021033753 0.008010796 -200.58111 0 1791900 -200.58111 -200.58111 0.002456334 0.0020795947 0.0026893649 0.0026000426 -200.58111 0 1791986 -200.58111 -200.58111 -3.3882038e-05 5.4333576e-05 2.419553e-05 -0.00018017522 -200.58111 0 Loop time of 9.62074 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 = -200.580752571 -200.581107089 -200.581107089 Force two-norm initial, final = 0.207386 7.74587e-07 Force max component initial, final = 0.190302 7.29628e-07 Final line search alpha, max atom move = 1 7.29628e-07 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9714 | 8.9714 | 8.9714 | 0.0 | 93.25 Neigh | 0.10681 | 0.10681 | 0.10681 | 0.0 | 1.11 Comm | 0.13548 | 0.13548 | 0.13548 | 0.0 | 1.41 Output | 0.00053692 | 0.00053692 | 0.00053692 | 0.0 | 0.01 Modify | 0.010106 | 0.010106 | 0.010106 | 0.0 | 0.11 Other | | 0.3964 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74898 ave 74898 max 74898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74898 Ave neighs/atom = 645.672 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 : 1791986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1791986 -200.54151 -200.54151 12.997289 -33.017088 0.31529676 71.693658 -200.54151 0 1792000 -200.54216 -200.54216 0.19590248 -2.2016396 2.1944765 0.59487048 -200.54216 0 1792100 -200.5423 -200.5423 0.27026317 -1.6038369 0.98820719 1.4264192 -200.5423 0 1792200 -200.54231 -200.54231 -0.087089243 0.26663194 -0.1865359 -0.34136377 -200.54231 0 1792300 -200.54231 -200.54231 -0.14916645 -0.20542555 -0.41386647 0.17179267 -200.54231 0 1792400 -200.54231 -200.54231 -0.16772455 0.034697784 -0.27430893 -0.26356252 -200.54231 0 1792500 -200.54231 -200.54231 -0.059924827 -0.068478913 0.039508246 -0.15080381 -200.54231 0 1792600 -200.54231 -200.54231 -0.011547198 -0.0012521626 -0.014531098 -0.018858333 -200.54231 0 1792700 -200.54231 -200.54231 0.056685647 0.038567475 0.037412066 0.0940774 -200.54231 0 1792800 -200.54231 -200.54231 -0.00033719369 -0.0029886421 0.0019797411 -2.6800009e-06 -200.54231 0 1792900 -200.54231 -200.54231 -0.00029126112 -0.00021964931 -0.00041883635 -0.00023529771 -200.54231 0 1793000 -200.54231 -200.54231 8.3808745e-06 3.4332563e-05 -1.8684285e-05 9.4943462e-06 -200.54231 0 1793100 -200.54231 -200.54231 6.6639788e-10 1.1779852e-06 -1.3213437e-06 1.4535766e-07 -200.54231 0 1793200 -200.54231 -200.54231 -1.4018698e-08 2.0218634e-08 -8.8930846e-08 2.6656119e-08 -200.54231 0 1793300 -200.54231 -200.54231 -1.1700529e-09 -2.9608249e-09 -7.2115664e-10 1.7182284e-10 -200.54231 0 Loop time of 13.966 on 1 procs for 1314 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.541511928 -200.542313304 -200.542313304 Force two-norm initial, final = 0.324847 2.34589e-11 Force max component initial, final = 0.29038 1.19962e-11 Final line search alpha, max atom move = 1 1.19962e-11 Iterations, force evaluations = 1314 2628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.923 | 12.923 | 12.923 | 0.0 | 92.53 Neigh | 0.27767 | 0.27767 | 0.27767 | 0.0 | 1.99 Comm | 0.25053 | 0.25053 | 0.25053 | 0.0 | 1.79 Output | 0.00075984 | 0.00075984 | 0.00075984 | 0.0 | 0.01 Modify | 0.0027549 | 0.0027549 | 0.0027549 | 0.0 | 0.02 Other | | 0.5114 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74866 ave 74866 max 74866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74866 Ave neighs/atom = 645.397 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 : 1793300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1793300 -200.49256 -200.49256 16.496227 -45.475225 3.6590753 91.30483 -200.49256 0 1793400 -200.49378 -200.49378 -0.027065414 -1.3474821 -1.1876024 2.4538882 -200.49378 0 1793500 -200.4938 -200.4938 0.039464425 -0.16470962 0.84653543 -0.56343253 -200.4938 0 1793600 -200.49381 -200.49381 -0.58876154 -1.8300622 -0.12861106 0.19238868 -200.49381 0 1793700 -200.49382 -200.49382 -0.12433753 -0.077071246 -0.19568479 -0.10025656 -200.49382 0 1793800 -200.49382 -200.49382 0.057696091 0.062952443 0.074108391 0.03602744 -200.49382 0 1793900 -200.49382 -200.49382 0.0055882528 0.0093902867 0.003114551 0.0042599208 -200.49382 0 1793962 -200.49382 -200.49382 7.0281467e-05 -0.0023931631 0.0008152061 0.0017888014 -200.49382 0 Loop time of 7.32464 on 1 procs for 662 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.492563825 -200.49381712 -200.49381712 Force two-norm initial, final = 0.419754 1.6634e-05 Force max component initial, final = 0.369855 9.69833e-06 Final line search alpha, max atom move = 1 9.69833e-06 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5686 | 6.5686 | 6.5686 | 0.0 | 89.68 Neigh | 0.35554 | 0.35554 | 0.35554 | 0.0 | 4.85 Comm | 0.12054 | 0.12054 | 0.12054 | 0.0 | 1.65 Output | 0.00035024 | 0.00035024 | 0.00035024 | 0.0 | 0.00 Modify | 0.0013964 | 0.0013964 | 0.0013964 | 0.0 | 0.02 Other | | 0.2782 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74786 ave 74786 max 74786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74786 Ave neighs/atom = 644.707 Neighbor list builds = 132 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 : 1793962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1793962 -200.43798 -200.43798 18.558561 -53.304202 5.9163076 103.06358 -200.43798 0 1794000 -200.43946 -200.43946 1.0721855 1.7424258 0.70375517 0.77037544 -200.43946 0 1794100 -200.43954 -200.43954 0.27180403 -4.1353901 0.88947851 4.0613237 -200.43954 0 1794200 -200.43954 -200.43954 0.35313994 0.36909818 0.38800009 0.30232156 -200.43954 0 1794300 -200.43954 -200.43954 -0.032878134 -0.0092443703 0.067714959 -0.15710499 -200.43954 0 1794400 -200.43954 -200.43954 0.010818124 0.012307683 0.014499833 0.005646856 -200.43954 0 1794500 -200.43954 -200.43954 -0.014188915 -0.019949256 -0.020374275 -0.0022432156 -200.43954 0 1794538 -200.43954 -200.43954 -0.00052024301 0.00035374625 -0.00024132364 -0.0016731516 -200.43954 0 Loop time of 6.21934 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 = -200.437979631 -200.439541939 -200.439541939 Force two-norm initial, final = 0.477704 1.20852e-05 Force max component initial, final = 0.41755 6.77722e-06 Final line search alpha, max atom move = 1 6.77722e-06 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6444 | 5.6444 | 5.6444 | 0.0 | 90.75 Neigh | 0.20261 | 0.20261 | 0.20261 | 0.0 | 3.26 Comm | 0.12058 | 0.12058 | 0.12058 | 0.0 | 1.94 Output | 0.00035667 | 0.00035667 | 0.00035667 | 0.0 | 0.01 Modify | 0.0012074 | 0.0012074 | 0.0012074 | 0.0 | 0.02 Other | | 0.2502 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74750 ave 74750 max 74750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74750 Ave neighs/atom = 644.397 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 : 1794538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1794538 -200.38174 -200.38174 19.63353 -57.010165 7.6325375 108.27822 -200.38174 0 1794600 -200.38337 -200.38337 -0.28546805 0.22985436 -0.77644425 -0.30981426 -200.38337 0 1794700 -200.38341 -200.38341 -0.3955356 -0.13934749 -0.37596093 -0.67129839 -200.38341 0 1794800 -200.38341 -200.38341 0.18917447 0.069826977 0.011221536 0.48647488 -200.38341 0 1794900 -200.38341 -200.38341 0.076232586 0.11778627 0.055715735 0.055195756 -200.38341 0 1795000 -200.38341 -200.38341 -0.042072362 -0.04968911 -0.06731152 -0.0092164565 -200.38341 0 1795100 -200.38341 -200.38341 0.017675652 0.042181921 -0.031273906 0.042118941 -200.38341 0 1795200 -200.38341 -200.38341 -0.021249602 -0.073731351 0.0015540321 0.0084285127 -200.38341 0 1795300 -200.38341 -200.38341 0.0040541017 -0.0016297117 -0.000231659 0.014023676 -200.38341 0 1795400 -200.38341 -200.38341 -0.0016658781 -0.0039150958 -0.0036609967 0.0025784583 -200.38341 0 1795489 -200.38341 -200.38341 0.00023237802 -0.0021587084 -0.00079578888 0.0036516313 -200.38341 0 Loop time of 10.0833 on 1 procs for 951 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.381740842 -200.383409509 -200.383409509 Force two-norm initial, final = 0.503981 1.75645e-05 Force max component initial, final = 0.438754 1.47939e-05 Final line search alpha, max atom move = 1 1.47939e-05 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3051 | 9.3051 | 9.3051 | 0.0 | 92.28 Neigh | 0.15034 | 0.15034 | 0.15034 | 0.0 | 1.49 Comm | 0.19164 | 0.19164 | 0.19164 | 0.0 | 1.90 Output | 0.00054622 | 0.00054622 | 0.00054622 | 0.0 | 0.01 Modify | 0.0019794 | 0.0019794 | 0.0019794 | 0.0 | 0.02 Other | | 0.4337 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74758 ave 74758 max 74758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74758 Ave neighs/atom = 644.466 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 : 1795489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1795489 -200.32737 -200.32737 19.023281 -57.188182 8.0970014 106.16102 -200.32737 0 1795500 -200.32856 -200.32856 1.8471866 2.6599452 0.94994443 1.9316701 -200.32856 0 1795600 -200.32893 -200.32893 0.88331276 2.3371184 0.60299519 -0.29017535 -200.32893 0 1795700 -200.32894 -200.32894 -0.60324091 -0.5034399 -0.32807925 -0.9782036 -200.32894 0 1795800 -200.32894 -200.32894 0.0099125187 -0.079998878 0.06082049 0.048915944 -200.32894 0 1795900 -200.32894 -200.32894 -0.0045801445 -0.013891516 0.041553512 -0.041402429 -200.32894 0 1796000 -200.32894 -200.32894 0.029587433 0.063299816 -0.037528201 0.062990682 -200.32894 0 1796100 -200.32894 -200.32894 -0.0044082079 -0.0019675334 -0.012624089 0.0013669985 -200.32894 0 1796200 -200.32894 -200.32894 0.00014104475 -0.00076004447 0.00063559698 0.00054758173 -200.32894 0 1796265 -200.32894 -200.32894 -0.00017044827 3.6126364e-06 -0.00043422636 -8.073108e-05 -200.32894 0 Loop time of 8.26037 on 1 procs for 776 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.327369955 -200.328937729 -200.328937729 Force two-norm initial, final = 0.496689 3.6094e-06 Force max component initial, final = 0.430257 1.75998e-06 Final line search alpha, max atom move = 1 1.75998e-06 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6523 | 7.6523 | 7.6523 | 0.0 | 92.64 Neigh | 0.16995 | 0.16995 | 0.16995 | 0.0 | 2.06 Comm | 0.14909 | 0.14909 | 0.14909 | 0.0 | 1.80 Output | 0.00047398 | 0.00047398 | 0.00047398 | 0.0 | 0.01 Modify | 0.0016227 | 0.0016227 | 0.0016227 | 0.0 | 0.02 Other | | 0.2869 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74750 ave 74750 max 74750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74750 Ave neighs/atom = 644.397 Neighbor list builds = 62 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1796265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1796265 -200.27775 -200.27775 17.484125 -53.213151 7.8689695 97.796556 -200.27775 0 1796300 -200.27895 -200.27895 2.4801005 4.283079 1.4717896 1.6854331 -200.27895 0 1796400 -200.27905 -200.27905 0.4366636 0.83793759 0.82409872 -0.35204551 -200.27905 0 1796500 -200.27905 -200.27905 -0.08386137 -0.18259792 -0.35193411 0.28294792 -200.27905 0 1796600 -200.27905 -200.27905 -0.3137776 -0.12981502 -0.53525394 -0.27626385 -200.27905 0 1796700 -200.27906 -200.27906 0.050658112 0.16887154 0.25081299 -0.2677102 -200.27906 0 1796800 -200.27906 -200.27906 -0.0023361525 -0.0036071177 -0.0024662965 -0.00093504327 -200.27906 0 1796900 -200.27906 -200.27906 -0.010876872 -0.0077033624 -0.00062234425 -0.024304911 -200.27906 0 1797000 -200.27906 -200.27906 -0.0070198427 -0.0046362847 -0.0098997066 -0.0065235366 -200.27906 0 1797046 -200.27906 -200.27906 1.3113601e-05 3.1392242e-05 -1.8502597e-05 2.6451159e-05 -200.27906 0 Loop time of 8.31063 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 = linesearch alpha is zero Energy initial, next-to-last, final = -200.277745758 -200.279055321 -200.279055321 Force two-norm initial, final = 0.458696 4.4263e-07 Force max component initial, final = 0.396431 1.27309e-07 Final line search alpha, max atom move = 0.5 6.36543e-08 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6387 | 7.6387 | 7.6387 | 0.0 | 91.91 Neigh | 0.20145 | 0.20145 | 0.20145 | 0.0 | 2.42 Comm | 0.1326 | 0.1326 | 0.1326 | 0.0 | 1.60 Output | 0.00050068 | 0.00050068 | 0.00050068 | 0.0 | 0.01 Modify | 0.0016165 | 0.0016165 | 0.0016165 | 0.0 | 0.02 Other | | 0.3358 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74898 ave 74898 max 74898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74898 Ave neighs/atom = 645.672 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1797046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1797046 -200.23513 -200.23513 14.819421 -46.690023 6.8125687 84.335718 -200.23513 0 1797100 -200.23605 -200.23605 1.4231945 3.0385729 -1.8107364 3.0417471 -200.23605 0 1797200 -200.23609 -200.23609 -0.48276765 -0.92513403 -0.58249496 0.059326043 -200.23609 0 1797300 -200.23609 -200.23609 -0.071009145 -0.19376881 -0.036243902 0.016985282 -200.23609 0 1797400 -200.23609 -200.23609 0.063496813 0.17762873 -0.05529764 0.068159351 -200.23609 0 1797500 -200.23609 -200.23609 -0.014511804 -0.03594005 -0.076322936 0.068727575 -200.23609 0 1797600 -200.23609 -200.23609 0.015868164 0.0007817794 0.050709615 -0.0038869017 -200.23609 0 1797700 -200.23609 -200.23609 0.0035464804 0.0051736065 0.0059376379 -0.00047180307 -200.23609 0 1797800 -200.23609 -200.23609 0.00029768064 0.00071269262 0.00081545592 -0.00063510664 -200.23609 0 1797801 -200.23609 -200.23609 3.7570387e-05 -5.7321243e-05 -0.00031783607 0.00048786847 -200.23609 0 Loop time of 8.10155 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 = -200.235126134 -200.236090478 -200.236090478 Force two-norm initial, final = 0.39716 3.95853e-06 Force max component initial, final = 0.341927 1.97773e-06 Final line search alpha, max atom move = 1 1.97773e-06 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3788 | 7.3788 | 7.3788 | 0.0 | 91.08 Neigh | 0.23048 | 0.23048 | 0.23048 | 0.0 | 2.84 Comm | 0.20934 | 0.20934 | 0.20934 | 0.0 | 2.58 Output | 0.00048113 | 0.00048113 | 0.00048113 | 0.0 | 0.01 Modify | 0.0015812 | 0.0015812 | 0.0015812 | 0.0 | 0.02 Other | | 0.2809 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74874 ave 74874 max 74874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74874 Ave neighs/atom = 645.466 Neighbor list builds = 72 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1797801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1797801 -200.20118 -200.20118 11.928512 -37.378833 5.6918311 67.472538 -200.20118 0 1797900 -200.20178 -200.20178 -1.3784884 0.83540135 -3.0088204 -1.962046 -200.20178 0 1798000 -200.20179 -200.20179 0.25160989 -0.17235345 0.76134904 0.16583409 -200.20179 0 1798100 -200.20179 -200.20179 -0.21218827 -0.032016622 -0.33074534 -0.27380285 -200.20179 0 1798200 -200.20179 -200.20179 -0.024298408 -0.042947162 -0.02441116 -0.0055369012 -200.20179 0 1798300 -200.20179 -200.20179 0.012698442 0.015356986 -0.0045839228 0.027322264 -200.20179 0 1798400 -200.20179 -200.20179 0.011414004 0.018427498 0.0068406996 0.0089738152 -200.20179 0 1798430 -200.20179 -200.20179 -0.0064549589 -0.0054786385 -0.012608921 -0.0012773169 -200.20179 0 Loop time of 6.82366 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 = -200.201177664 -200.201790949 -200.201790949 Force two-norm initial, final = 0.317888 6.03323e-05 Force max component initial, final = 0.273598 5.11306e-05 Final line search alpha, max atom move = 1 5.11306e-05 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1184 | 6.1184 | 6.1184 | 0.0 | 89.66 Neigh | 0.27421 | 0.27421 | 0.27421 | 0.0 | 4.02 Comm | 0.12767 | 0.12767 | 0.12767 | 0.0 | 1.87 Output | 0.0003562 | 0.0003562 | 0.0003562 | 0.0 | 0.01 Modify | 0.0013111 | 0.0013111 | 0.0013111 | 0.0 | 0.02 Other | | 0.3017 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9573 ave 9573 max 9573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74314 ave 74314 max 74314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74314 Ave neighs/atom = 640.638 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 : 1798430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1798430 -200.17709 -200.17709 8.3674827 -26.814648 4.0515667 47.865529 -200.17709 0 1798500 -200.17739 -200.17739 0.10697363 0.13092025 0.1389378 0.051062854 -200.17739 0 1798600 -200.1774 -200.1774 -0.0004725691 -0.13100844 0.17856004 -0.048969306 -200.1774 0 1798700 -200.1774 -200.1774 -0.10990944 -0.17161435 -0.11215293 -0.045961028 -200.1774 0 1798800 -200.1774 -200.1774 -0.0042677964 -0.0078237021 -0.0021824757 -0.0027972114 -200.1774 0 1798900 -200.1774 -200.1774 -0.042870438 -0.017460429 -0.061206 -0.049944884 -200.1774 0 1799000 -200.1774 -200.1774 -0.0023351219 -0.0063315865 -0.0048149982 0.004141219 -200.1774 0 1799100 -200.1774 -200.1774 0.0034610281 0.0019111977 0.0022812232 0.0061906634 -200.1774 0 1799200 -200.1774 -200.1774 -0.00088917824 -0.0040645268 -0.00017186122 0.0015688533 -200.1774 0 1799300 -200.1774 -200.1774 -0.0036375388 -0.0036898232 -0.0026695996 -0.0045531935 -200.1774 0 1799400 -200.1774 -200.1774 0.0017505334 0.0027014251 0.0010108394 0.0015393356 -200.1774 0 1799500 -200.1774 -200.1774 0.0006506199 0.0010358796 0.00082683006 8.9149997e-05 -200.1774 0 1799569 -200.1774 -200.1774 0.00055206004 0.00048607434 0.00034592689 0.0008241789 -200.1774 0 Loop time of 12.0108 on 1 procs for 1139 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.177088836 -200.177399741 -200.177399741 Force two-norm initial, final = 0.226143 4.71778e-06 Force max component initial, final = 0.194115 3.34217e-06 Final line search alpha, max atom move = 1 3.34217e-06 Iterations, force evaluations = 1139 2277 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.278 | 11.278 | 11.278 | 0.0 | 93.90 Neigh | 0.14711 | 0.14711 | 0.14711 | 0.0 | 1.22 Comm | 0.14852 | 0.14852 | 0.14852 | 0.0 | 1.24 Output | 0.00067806 | 0.00067806 | 0.00067806 | 0.0 | 0.01 Modify | 0.01054 | 0.01054 | 0.01054 | 0.0 | 0.09 Other | | 0.4262 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9574 ave 9574 max 9574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74802 ave 74802 max 74802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74802 Ave neighs/atom = 644.845 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 : 1799569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1799569 -200.1636 -200.1636 4.8240018 -15.10884 2.5063384 27.074507 -200.1636 0 1799600 -200.16369 -200.16369 -3.7476521 -3.7009014 -3.7850019 -3.7570529 -200.16369 0 1799700 -200.1637 -200.1637 -0.038195394 -0.10571274 0.04010923 -0.048982672 -200.1637 0 1799800 -200.1637 -200.1637 0.0074450273 -0.10948206 0.10405128 0.027765853 -200.1637 0 1799900 -200.16371 -200.16371 -0.083346191 -0.1293828 -0.035499944 -0.085155832 -200.16371 0 1800000 -200.16371 -200.16371 0.021561297 0.00023051115 -0.0013903978 0.065843777 -200.16371 0 1800100 -200.16371 -200.16371 0.0022562263 0.0017513792 -0.0031399004 0.0081572001 -200.16371 0 1800200 -200.16371 -200.16371 0.01227045 0.0023457012 0.006042719 0.02842293 -200.16371 0 1800300 -200.16371 -200.16371 0.0002389927 -0.0052311124 0.0010395871 0.0049085034 -200.16371 0 1800347 -200.16371 -200.16371 0.00011866408 0.00061839672 0.00033250987 -0.00059491437 -200.16371 0 Loop time of 8.16831 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 = -200.163603589 -200.163705109 -200.163705109 Force two-norm initial, final = 0.127901 3.8982e-06 Force max component initial, final = 0.109808 2.50838e-06 Final line search alpha, max atom move = 1 2.50838e-06 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6661 | 7.6661 | 7.6661 | 0.0 | 93.85 Neigh | 0.054662 | 0.054662 | 0.054662 | 0.0 | 0.67 Comm | 0.11887 | 0.11887 | 0.11887 | 0.0 | 1.46 Output | 0.00047803 | 0.00047803 | 0.00047803 | 0.0 | 0.01 Modify | 0.0016348 | 0.0016348 | 0.0016348 | 0.0 | 0.02 Other | | 0.3266 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9574 ave 9574 max 9574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74826 ave 74826 max 74826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74826 Ave neighs/atom = 645.052 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 : 1800347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1800347 -200.16112 -200.16112 0.72384641 -3.1488417 0.49970666 4.8206743 -200.16112 0 1800400 -200.16113 -200.16113 -0.011539276 0.27566862 0.17320512 -0.48349157 -200.16113 0 1800500 -200.16113 -200.16113 0.059283283 0.021047409 0.11077047 0.046031967 -200.16113 0 1800600 -200.16113 -200.16113 -0.018153036 -0.10446887 -0.0068022819 0.056812046 -200.16113 0 1800700 -200.16113 -200.16113 -0.002929914 0.031476062 -0.29763458 0.25736878 -200.16113 0 1800800 -200.16113 -200.16113 0.0056983816 0.002983867 0.0027140371 0.011397241 -200.16113 0 1800900 -200.16113 -200.16113 -0.0011595719 -0.0043868384 -0.00018183058 0.0010899531 -200.16113 0 1801000 -200.16113 -200.16113 -0.00038003828 -3.9114525e-05 -0.00030611809 -0.00079488222 -200.16113 0 1801100 -200.16113 -200.16113 -1.263611e-05 -3.8461597e-05 -5.0646308e-05 5.1199574e-05 -200.16113 0 1801200 -200.16113 -200.16113 3.8339075e-06 -3.1344886e-07 6.9883073e-06 4.826864e-06 -200.16113 0 1801300 -200.16113 -200.16113 3.6754789e-08 -7.5229434e-08 -8.21534e-08 2.676472e-07 -200.16113 0 1801400 -200.16113 -200.16113 -1.6912836e-08 -1.8728479e-08 -1.307844e-08 -1.8931589e-08 -200.16113 0 1801500 -200.16113 -200.16113 3.2177914e-10 -2.8209613e-09 -4.5814739e-11 3.8321134e-09 -200.16113 0 1801590 -200.16113 -200.16113 1.827515e-10 1.3615081e-09 -2.9368125e-10 -5.1957232e-10 -200.16113 0 Loop time of 12.9823 on 1 procs for 1243 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.161123832 -200.161132105 -200.161132105 Force two-norm initial, final = 0.0242122 9.79605e-12 Force max component initial, final = 0.0195526 5.52239e-12 Final line search alpha, max atom move = 1 5.52239e-12 Iterations, force evaluations = 1243 2484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.193 | 12.193 | 12.193 | 0.0 | 93.92 Neigh | 0.02795 | 0.02795 | 0.02795 | 0.0 | 0.22 Comm | 0.1995 | 0.1995 | 0.1995 | 0.0 | 1.54 Output | 0.0007267 | 0.0007267 | 0.0007267 | 0.0 | 0.01 Modify | 0.0026236 | 0.0026236 | 0.0026236 | 0.0 | 0.02 Other | | 0.5581 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75014 ave 75014 max 75014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75014 Ave neighs/atom = 646.672 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 : 1801590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1801590 -200.16972 -200.16972 -2.925562 9.4998897 -1.3219735 -16.954602 -200.16972 0 1801600 -200.16975 -200.16975 -5.6382552 -1.5207214 -6.6132 -8.7808443 -200.16975 0 1801700 -200.16976 -200.16976 -0.12703034 -0.076619929 -0.21775265 -0.086718443 -200.16976 0 1801800 -200.16976 -200.16976 -0.043907008 -0.13829367 -0.097913691 0.10448634 -200.16976 0 1801900 -200.16976 -200.16976 -0.066615001 -0.033371002 -0.081050619 -0.085423381 -200.16976 0 1802000 -200.16976 -200.16976 -0.042532066 -0.047051843 -0.027116274 -0.053428079 -200.16976 0 1802100 -200.16976 -200.16976 -0.019498474 -0.0070625273 -0.044422086 -0.0070108094 -200.16976 0 1802200 -200.16976 -200.16976 0.00056565366 -0.00036355036 -0.0002875256 0.0023480369 -200.16976 0 1802300 -200.16976 -200.16976 0.001860454 0.0010975166 0.0025638175 0.001920028 -200.16976 0 1802400 -200.16976 -200.16976 -9.0792676e-05 0.00022275792 -0.00014380429 -0.00035133166 -200.16976 0 1802500 -200.16976 -200.16976 2.2425694e-07 1.4090075e-06 1.2090378e-06 -1.9452745e-06 -200.16976 0 1802600 -200.16976 -200.16976 1.4949313e-07 1.6407941e-07 1.9408682e-07 9.0313161e-08 -200.16976 0 1802700 -200.16976 -200.16976 2.5643003e-08 1.9080805e-08 2.7088637e-08 3.0759568e-08 -200.16976 0 1802800 -200.16976 -200.16976 -1.6642476e-09 -2.2436843e-09 -1.6262363e-09 -1.1228222e-09 -200.16976 0 1802900 -200.16976 -200.16976 2.8193136e-09 1.34367e-09 4.582391e-09 2.5318799e-09 -200.16976 0 1802902 -200.16976 -200.16976 -5.8082864e-10 -3.4426427e-10 -9.3473724e-10 -4.634844e-10 -200.16976 0 Loop time of 13.6986 on 1 procs for 1312 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.169718966 -200.169761443 -200.169761443 Force two-norm initial, final = 0.0801646 4.97634e-12 Force max component initial, final = 0.0687683 3.79127e-12 Final line search alpha, max atom move = 1 3.79127e-12 Iterations, force evaluations = 1312 2623 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.875 | 12.875 | 12.875 | 0.0 | 93.99 Neigh | 0.027218 | 0.027218 | 0.027218 | 0.0 | 0.20 Comm | 0.22432 | 0.22432 | 0.22432 | 0.0 | 1.64 Output | 0.0008328 | 0.0008328 | 0.0008328 | 0.0 | 0.01 Modify | 0.0027623 | 0.0027623 | 0.0027623 | 0.0 | 0.02 Other | | 0.5687 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74782 ave 74782 max 74782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74782 Ave neighs/atom = 644.672 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 : 1802902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1802902 -200.18913 -200.18913 -6.8224736 20.970771 -3.2892376 -38.148954 -200.18913 0 1803000 -200.18932 -200.18932 -0.85578555 0.24439773 -0.51147454 -2.3002798 -200.18932 0 1803100 -200.18933 -200.18933 0.012261033 -0.14610184 -0.24596646 0.4288514 -200.18933 0 1803200 -200.18933 -200.18933 0.39742047 0.24331975 0.37134397 0.5775977 -200.18933 0 1803300 -200.18933 -200.18933 0.13434507 0.21552406 0.049266815 0.13824433 -200.18933 0 1803400 -200.18933 -200.18933 -0.091028796 -0.10439767 -0.11200545 -0.056683265 -200.18933 0 1803500 -200.18933 -200.18933 0.013565557 0.04796758 0.029219341 -0.036490251 -200.18933 0 1803600 -200.18933 -200.18933 -0.0029160533 -0.001855412 -0.0027783171 -0.0041144307 -200.18933 0 1803700 -200.18933 -200.18933 -0.0098373153 -0.0015725336 -0.0045561294 -0.023383283 -200.18933 0 1803800 -200.18933 -200.18933 0.0016436967 0.0028651033 0.0018407956 0.00022519099 -200.18933 0 1803815 -200.18933 -200.18933 0.0038078365 0.0072348203 0.0037882324 0.00040045669 -200.18933 0 Loop time of 9.68831 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 = -200.189130203 -200.189329657 -200.189329657 Force two-norm initial, final = 0.179447 3.32746e-05 Force max component initial, final = 0.154728 2.93388e-05 Final line search alpha, max atom move = 1 2.93388e-05 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9142 | 8.9142 | 8.9142 | 0.0 | 92.01 Neigh | 0.14622 | 0.14622 | 0.14622 | 0.0 | 1.51 Comm | 0.15347 | 0.15347 | 0.15347 | 0.0 | 1.58 Output | 0.00053191 | 0.00053191 | 0.00053191 | 0.0 | 0.01 Modify | 0.010128 | 0.010128 | 0.010128 | 0.0 | 0.10 Other | | 0.4637 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74834 ave 74834 max 74834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74834 Ave neighs/atom = 645.121 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 : 1803815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1803815 -200.21876 -200.21876 -10.157428 31.808967 -4.9688903 -57.31236 -200.21876 0 1803900 -200.21922 -200.21922 -0.009902632 -0.20267964 0.097528959 0.075442785 -200.21922 0 1804000 -200.21922 -200.21922 0.32094904 0.62149426 -0.01544736 0.35680022 -200.21922 0 1804100 -200.21922 -200.21922 -0.015539419 -0.016655476 -0.088550307 0.058587526 -200.21922 0 1804200 -200.21922 -200.21922 -0.0057487796 0.0089331191 -0.01359893 -0.012580528 -200.21922 0 1804300 -200.21922 -200.21922 0.003517138 0.0094772224 0.0029978861 -0.0019236945 -200.21922 0 1804400 -200.21922 -200.21922 -3.5551394e-05 -0.00021293317 0.0001112299 -4.9509076e-06 -200.21922 0 1804485 -200.21922 -200.21922 -0.00010552521 -0.00023768107 8.4372113e-06 -8.7331773e-05 -200.21922 0 Loop time of 7.16357 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 = -200.218764737 -200.219221012 -200.219221012 Force two-norm initial, final = 0.270183 1.0329e-06 Force max component initial, final = 0.232436 9.63691e-07 Final line search alpha, max atom move = 1 9.63691e-07 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5791 | 6.5791 | 6.5791 | 0.0 | 91.84 Neigh | 0.17001 | 0.17001 | 0.17001 | 0.0 | 2.37 Comm | 0.1199 | 0.1199 | 0.1199 | 0.0 | 1.67 Output | 0.00039291 | 0.00039291 | 0.00039291 | 0.0 | 0.01 Modify | 0.0014319 | 0.0014319 | 0.0014319 | 0.0 | 0.02 Other | | 0.2927 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74830 ave 74830 max 74830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74830 Ave neighs/atom = 645.086 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 : 1804485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1804485 -200.25765 -200.25765 -13.322232 41.051884 -6.2401906 -74.778389 -200.25765 0 1804500 -200.25822 -200.25822 13.601374 4.6369518 22.140502 14.026668 -200.25822 0 1804600 -200.25841 -200.25841 -1.4440237 1.2792214 -1.3824041 -4.2288885 -200.25841 0 1804700 -200.25843 -200.25843 0.016379677 -0.10755674 0.054955959 0.10173982 -200.25843 0 1804800 -200.25843 -200.25843 0.10321597 0.10093094 0.16758641 0.041130575 -200.25843 0 1804900 -200.25843 -200.25843 0.08005989 0.11142092 0.056802335 0.071956417 -200.25843 0 1805000 -200.25843 -200.25843 0.015928619 -0.013431774 0.06397706 -0.0027594285 -200.25843 0 1805100 -200.25843 -200.25843 -0.025498624 -0.049797672 -0.023755286 -0.0029429131 -200.25843 0 1805200 -200.25843 -200.25843 0.0054467441 0.0018058851 -0.0012246254 0.015758973 -200.25843 0 1805300 -200.25843 -200.25843 0.010744796 0.010109422 0.014552448 0.0075725188 -200.25843 0 1805400 -200.25843 -200.25843 -0.0047418571 -0.0029844193 -0.00096322056 -0.010277931 -200.25843 0 1805413 -200.25843 -200.25843 -0.0087785181 -0.011288182 -0.013159484 -0.0018878881 -200.25843 0 Loop time of 9.94657 on 1 procs for 928 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.257646656 -200.258426729 -200.258426729 Force two-norm initial, final = 0.351507 7.10423e-05 Force max component initial, final = 0.303241 5.33612e-05 Final line search alpha, max atom move = 1 5.33612e-05 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1427 | 9.1427 | 9.1427 | 0.0 | 91.92 Neigh | 0.24282 | 0.24282 | 0.24282 | 0.0 | 2.44 Comm | 0.16845 | 0.16845 | 0.16845 | 0.0 | 1.69 Output | 0.0005815 | 0.0005815 | 0.0005815 | 0.0 | 0.01 Modify | 0.001924 | 0.001924 | 0.001924 | 0.0 | 0.02 Other | | 0.3901 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74822 ave 74822 max 74822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74822 Ave neighs/atom = 645.017 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 : 1805413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1805413 -200.30431 -200.30431 -16.06635 48.014471 -7.4432787 -88.770243 -200.30431 0 1805500 -200.30538 -200.30538 1.0319338 0.13707765 1.0102939 1.9484297 -200.30538 0 1805600 -200.30543 -200.30543 1.1247351 1.1682587 -0.52444711 2.7303938 -200.30543 0 1805700 -200.30543 -200.30543 -0.35795986 -0.24496838 -0.59903842 -0.22987277 -200.30543 0 1805800 -200.30543 -200.30543 0.013185238 0.018934446 -0.025709166 0.046330433 -200.30543 0 1805900 -200.30543 -200.30543 0.0066686489 0.004830547 0.0070126322 0.0081627676 -200.30543 0 1806000 -200.30543 -200.30543 -0.0044537163 -0.0059008959 -0.0087831988 0.0013229459 -200.30543 0 1806100 -200.30543 -200.30543 0.0013278976 0.0067144667 0.0024021072 -0.0051328812 -200.30543 0 1806200 -200.30543 -200.30543 -5.4645048e-05 -5.8986062e-05 -2.4301321e-05 -8.0647761e-05 -200.30543 0 1806300 -200.30543 -200.30543 -9.6799737e-06 -7.4277259e-06 4.7241948e-06 -2.633639e-05 -200.30543 0 1806400 -200.30543 -200.30543 2.1024009e-06 2.7446491e-06 6.3029878e-06 -2.7404342e-06 -200.30543 0 1806450 -200.30543 -200.30543 -2.1712671e-06 -4.7062217e-06 -3.2602369e-06 1.4526572e-06 -200.30543 0 Loop time of 11.1221 on 1 procs for 1037 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.304308431 -200.305428255 -200.305428255 Force two-norm initial, final = 0.415888 3.0331e-08 Force max component initial, final = 0.359929 1.9074e-08 Final line search alpha, max atom move = 1 1.9074e-08 Iterations, force evaluations = 1037 2073 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.175 | 10.175 | 10.175 | 0.0 | 91.49 Neigh | 0.34398 | 0.34398 | 0.34398 | 0.0 | 3.09 Comm | 0.17392 | 0.17392 | 0.17392 | 0.0 | 1.56 Output | 0.00060225 | 0.00060225 | 0.00060225 | 0.0 | 0.01 Modify | 0.0022168 | 0.0022168 | 0.0022168 | 0.0 | 0.02 Other | | 0.4259 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74714 ave 74714 max 74714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74714 Ave neighs/atom = 644.086 Neighbor list builds = 106 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 : 1806450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1806450 -200.35676 -200.35676 -17.201717 53.52126 -7.3362802 -97.79013 -200.35676 0 1806500 -200.35806 -200.35806 5.9361273 5.6738032 4.2941271 7.8404517 -200.35806 0 1806600 -200.35813 -200.35813 0.46599708 -0.88033837 0.54872487 1.7296047 -200.35813 0 1806700 -200.35815 -200.35815 0.15045837 0.0080499375 1.284653 -0.84132784 -200.35815 0 1806800 -200.35816 -200.35816 -0.57921363 -0.93287271 0.14448725 -0.94925543 -200.35816 0 1806900 -200.35816 -200.35816 -0.093150915 -0.052987283 -0.087755924 -0.13870954 -200.35816 0 1807000 -200.35816 -200.35816 -0.00079982944 -0.033512629 -0.048381577 0.079494718 -200.35816 0 1807100 -200.35816 -200.35816 -0.030634619 -0.047293946 -0.078620665 0.034010753 -200.35816 0 1807200 -200.35816 -200.35816 -0.0046681513 -0.001920441 -0.00040956538 -0.011674448 -200.35816 0 1807300 -200.35816 -200.35816 0.0049253271 0.0044874889 0.0010967447 0.0091917478 -200.35816 0 1807400 -200.35816 -200.35816 0.00088443998 0.0011468491 0.0013839684 0.00012250235 -200.35816 0 1807500 -200.35816 -200.35816 4.9559294e-06 1.024367e-05 6.4415896e-06 -1.8174713e-06 -200.35816 0 1807532 -200.35816 -200.35816 6.6542038e-08 7.2894205e-07 -5.5059203e-07 2.1276101e-08 -200.35816 0 Loop time of 11.9515 on 1 procs for 1082 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.356757606 -200.358163048 -200.358163048 Force two-norm initial, final = 0.459173 3.33673e-08 Force max component initial, final = 0.396436 6.54666e-09 Final line search alpha, max atom move = 0.5 3.27333e-09 Iterations, force evaluations = 1082 2164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.586 | 10.586 | 10.586 | 0.0 | 88.57 Neigh | 0.64901 | 0.64901 | 0.64901 | 0.0 | 5.43 Comm | 0.20113 | 0.20113 | 0.20113 | 0.0 | 1.68 Output | 0.0006547 | 0.0006547 | 0.0006547 | 0.0 | 0.01 Modify | 0.0022857 | 0.0022857 | 0.0022857 | 0.0 | 0.02 Other | | 0.5128 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74746 ave 74746 max 74746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74746 Ave neighs/atom = 644.362 Neighbor list builds = 214 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1807532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1807532 -200.41239 -200.41239 -18.39811 54.860117 -7.3679792 -102.68647 -200.41239 0 1807600 -200.41392 -200.41392 3.9163851 7.4270114 1.2517502 3.0703937 -200.41392 0 1807700 -200.41397 -200.41397 -0.29861911 -0.75713945 -0.41797508 0.27925719 -200.41397 0 1807800 -200.41397 -200.41397 0.1606579 -0.059098804 0.5024593 0.038613215 -200.41397 0 1807900 -200.41397 -200.41397 0.025861233 0.014397677 0.028212372 0.034973652 -200.41397 0 1808000 -200.41397 -200.41397 -0.0008393473 -0.00072180278 -0.023185607 0.021389368 -200.41397 0 1808100 -200.41397 -200.41397 -0.00073837415 -7.7886483e-05 -0.00076145456 -0.0013757814 -200.41397 0 1808200 -200.41397 -200.41397 0.00011124688 -0.00010902605 -9.2271204e-06 0.00045199382 -200.41397 0 1808300 -200.41397 -200.41397 2.6406007e-05 8.4971406e-05 5.5663285e-05 -6.1416671e-05 -200.41397 0 1808392 -200.41397 -200.41397 2.4134061e-06 1.3115155e-05 -3.0868925e-05 2.4993988e-05 -200.41397 0 Loop time of 9.23 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 = -200.412389459 -200.413969196 -200.413969196 Force two-norm initial, final = 0.479487 1.97063e-07 Force max component initial, final = 0.416209 1.25109e-07 Final line search alpha, max atom move = 1 1.25109e-07 Iterations, force evaluations = 860 1719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.399 | 8.399 | 8.399 | 0.0 | 91.00 Neigh | 0.33135 | 0.33135 | 0.33135 | 0.0 | 3.59 Comm | 0.15405 | 0.15405 | 0.15405 | 0.0 | 1.67 Output | 0.00054598 | 0.00054598 | 0.00054598 | 0.0 | 0.01 Modify | 0.001821 | 0.001821 | 0.001821 | 0.0 | 0.02 Other | | 0.3432 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74766 ave 74766 max 74766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74766 Ave neighs/atom = 644.534 Neighbor list builds = 96 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 : 1808392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1808392 -200.468 -200.468 -18.234514 52.978633 -6.3888254 -101.29335 -200.468 0 1808400 -200.46901 -200.46901 -2.2772481 3.7434079 -7.8006815 -2.7744707 -200.46901 0 1808500 -200.46951 -200.46951 3.6229774 6.1620332 3.2529653 1.4539338 -200.46951 0 1808600 -200.46955 -200.46955 -0.047112267 0.41650687 0.65994775 -1.2177914 -200.46955 0 1808700 -200.46957 -200.46957 0.019552027 0.036973722 -0.12571291 0.14739527 -200.46957 0 1808800 -200.46957 -200.46957 -0.034773694 -0.022960782 -0.19705685 0.11569655 -200.46957 0 1808900 -200.46957 -200.46957 -0.00022665364 0.0029133746 -0.0018824426 -0.001710893 -200.46957 0 1809000 -200.46957 -200.46957 -0.00088918703 -0.00091106705 -0.00084580536 -0.00091068868 -200.46957 0 1809100 -200.46957 -200.46957 0.00067080558 -0.0003253501 -8.3082486e-05 0.0024208493 -200.46957 0 1809200 -200.46957 -200.46957 2.5987995e-08 4.2457263e-09 -2.8303802e-09 7.6548637e-08 -200.46957 0 1809300 -200.46957 -200.46957 -2.1627829e-09 -3.5424646e-09 -3.4396093e-09 4.9372529e-10 -200.46957 0 1809316 -200.46957 -200.46957 -2.4534361e-09 5.0538318e-09 -5.7094724e-09 -6.7046678e-09 -200.46957 0 Loop time of 10.2261 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 = -200.467997835 -200.469569981 -200.469569981 Force two-norm initial, final = 0.47066 4.41915e-11 Force max component initial, final = 0.410485 2.71757e-11 Final line search alpha, max atom move = 1 2.71757e-11 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9918 | 8.9918 | 8.9918 | 0.0 | 87.93 Neigh | 0.62121 | 0.62121 | 0.62121 | 0.0 | 6.07 Comm | 0.18264 | 0.18264 | 0.18264 | 0.0 | 1.79 Output | 0.00059819 | 0.00059819 | 0.00059819 | 0.0 | 0.01 Modify | 0.0019665 | 0.0019665 | 0.0019665 | 0.0 | 0.02 Other | | 0.4279 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74758 ave 74758 max 74758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74758 Ave neighs/atom = 644.466 Neighbor list builds = 196 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1809316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1809316 -200.51984 -200.51984 -16.678568 47.375432 -4.3434927 -93.067643 -200.51984 0 1809400 -200.52114 -200.52114 1.0238778 1.346643 1.8584645 -0.13347415 -200.52114 0 1809500 -200.52119 -200.52119 0.14975581 -0.2255013 -1.5479019 2.2226706 -200.52119 0 1809600 -200.52119 -200.52119 -0.13077614 -1.0529884 0.020965945 0.63969407 -200.52119 0 1809700 -200.5212 -200.5212 0.18031857 0.65024008 -0.35625574 0.24697138 -200.5212 0 1809800 -200.5212 -200.5212 0.036734994 0.074055083 0.14590985 -0.10975996 -200.5212 0 1809900 -200.5212 -200.5212 -0.00085865652 -0.024032637 -0.0073396272 0.028796295 -200.5212 0 1810000 -200.5212 -200.5212 0.0069490742 0.0097661595 0.015273988 -0.004192925 -200.5212 0 1810100 -200.5212 -200.5212 -0.00012746693 -0.0016852472 -0.00047509064 0.0017779371 -200.5212 0 1810121 -200.5212 -200.5212 -0.00014494343 -0.0003627142 2.1980957e-05 -9.4097048e-05 -200.5212 0 Loop time of 8.98337 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 = -200.519838809 -200.52120174 -200.52120174 Force two-norm initial, final = 0.429805 1.9592e-06 Force max component initial, final = 0.377082 1.46893e-06 Final line search alpha, max atom move = 1 1.46893e-06 Iterations, force evaluations = 805 1609 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8863 | 7.8863 | 7.8863 | 0.0 | 87.79 Neigh | 0.58179 | 0.58179 | 0.58179 | 0.0 | 6.48 Comm | 0.15314 | 0.15314 | 0.15314 | 0.0 | 1.70 Output | 0.00046921 | 0.00046921 | 0.00046921 | 0.0 | 0.01 Modify | 0.0016925 | 0.0016925 | 0.0016925 | 0.0 | 0.02 Other | | 0.36 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74826 ave 74826 max 74826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74826 Ave neighs/atom = 645.052 Neighbor list builds = 199 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1810121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1810121 -200.5639 -200.5639 -14.273977 37.568437 -1.8205468 -78.569821 -200.5639 0 1810200 -200.56485 -200.56485 -4.1180798 -5.3901876 -5.5303792 -1.4336726 -200.56485 0 1810300 -200.56488 -200.56488 -0.89570808 -0.028724634 -0.85327166 -1.805128 -200.56488 0 1810400 -200.56489 -200.56489 0.073618349 0.19922351 -0.070158926 0.091790465 -200.56489 0 1810500 -200.56489 -200.56489 0.016026769 -0.093382797 0.12088884 0.020574268 -200.56489 0 1810600 -200.56489 -200.56489 0.077561707 0.023189104 0.12003602 0.089459999 -200.56489 0 1810700 -200.56489 -200.56489 -0.0019891617 -0.012678393 -0.0047154869 0.011426395 -200.56489 0 1810800 -200.56489 -200.56489 -0.0055654081 -0.0023274715 0.014582879 -0.028951632 -200.56489 0 1810900 -200.56489 -200.56489 0.0010203215 -0.0068974371 0.0076085532 0.0023498485 -200.56489 0 1811000 -200.56489 -200.56489 0.00035521279 0.00039152276 -1.7246192e-05 0.0006913618 -200.56489 0 1811100 -200.56489 -200.56489 2.0614407e-05 -3.2346605e-05 -2.1822896e-06 9.6372115e-05 -200.56489 0 1811200 -200.56489 -200.56489 -2.606041e-07 3.4128703e-06 -1.94673e-06 -2.2479526e-06 -200.56489 0 1811224 -200.56489 -200.56489 3.5049677e-08 1.3525834e-07 1.4012761e-07 -1.7023692e-07 -200.56489 0 Loop time of 11.7797 on 1 procs for 1103 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.563900863 -200.564887248 -200.564887248 Force two-norm initial, final = 0.35833 1.06094e-09 Force max component initial, final = 0.318289 6.89757e-10 Final line search alpha, max atom move = 1 6.89757e-10 Iterations, force evaluations = 1103 2205 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.77 | 10.77 | 10.77 | 0.0 | 91.43 Neigh | 0.35994 | 0.35994 | 0.35994 | 0.0 | 3.06 Comm | 0.19344 | 0.19344 | 0.19344 | 0.0 | 1.64 Output | 0.00067258 | 0.00067258 | 0.00067258 | 0.0 | 0.01 Modify | 0.0023174 | 0.0023174 | 0.0023174 | 0.0 | 0.02 Other | | 0.4534 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74890 ave 74890 max 74890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74890 Ave neighs/atom = 645.603 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 : 1811224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1811224 -200.59636 -200.59636 -10.261047 24.495877 1.9144406 -57.193459 -200.59636 0 1811300 -200.59686 -200.59686 -0.12335214 -1.551033 -0.65100601 1.8319826 -200.59686 0 1811400 -200.5969 -200.5969 -0.051795821 0.90323209 -2.4250736 1.366454 -200.5969 0 1811500 -200.5969 -200.5969 0.18136435 0.047291562 0.049941041 0.44686044 -200.5969 0 1811600 -200.5969 -200.5969 -0.026428762 -0.044875457 0.021219255 -0.055630084 -200.5969 0 1811700 -200.5969 -200.5969 0.00024382314 -0.0033480309 -0.0098131846 0.013892685 -200.5969 0 1811800 -200.5969 -200.5969 0.024645659 0.014061058 0.031518833 0.028357086 -200.5969 0 1811900 -200.5969 -200.5969 0.0081669429 -0.0016023066 0.027309966 -0.0012068312 -200.5969 0 1812000 -200.5969 -200.5969 0.00056602012 0.00017156812 0.00092897245 0.00059751979 -200.5969 0 1812100 -200.5969 -200.5969 1.455646e-08 1.4879814e-09 -1.0716709e-08 5.2898107e-08 -200.5969 0 1812200 -200.5969 -200.5969 7.1699306e-09 7.2201998e-09 1.0169291e-08 4.1203007e-09 -200.5969 0 1812242 -200.5969 -200.5969 1.6559407e-09 -1.2488304e-09 3.6719929e-09 2.5446597e-09 -200.5969 0 Loop time of 10.7429 on 1 procs for 1018 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.596363902 -200.596899177 -200.596899177 Force two-norm initial, final = 0.25629 2.06812e-11 Force max component initial, final = 0.231662 1.48725e-11 Final line search alpha, max atom move = 1 1.48725e-11 Iterations, force evaluations = 1018 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8426 | 9.8426 | 9.8426 | 0.0 | 91.62 Neigh | 0.19892 | 0.19892 | 0.19892 | 0.0 | 1.85 Comm | 0.18988 | 0.18988 | 0.18988 | 0.0 | 1.77 Output | 0.00062895 | 0.00062895 | 0.00062895 | 0.0 | 0.01 Modify | 0.0021477 | 0.0021477 | 0.0021477 | 0.0 | 0.02 Other | | 0.5087 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74906 ave 74906 max 74906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74906 Ave neighs/atom = 645.741 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 : 1812242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1812242 -200.61424 -200.61424 -5.6827447 8.6521693 5.7775271 -31.477931 -200.61424 0 1812300 -200.61439 -200.61439 -1.2740983 -1.4037633 -0.22054102 -2.1979906 -200.61439 0 1812400 -200.6144 -200.6144 0.57823392 1.0085083 0.23220474 0.49398868 -200.6144 0 1812500 -200.6144 -200.6144 -0.20751301 -0.66264813 0.010555026 0.029554058 -200.6144 0 1812600 -200.6144 -200.6144 0.0092014739 0.0029443034 -0.0033715583 0.028031677 -200.6144 0 1812700 -200.6144 -200.6144 0.15669928 0.12037539 0.17074352 0.17897892 -200.6144 0 1812797 -200.6144 -200.6144 0.001100505 0.0026052749 0.0014423986 -0.00074615854 -200.6144 0 Loop time of 5.98193 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 = -200.614236405 -200.614404559 -200.614404559 Force two-norm initial, final = 0.136735 2.29846e-05 Force max component initial, final = 0.127489 1.05504e-05 Final line search alpha, max atom move = 1 1.05504e-05 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4423 | 5.4423 | 5.4423 | 0.0 | 90.98 Neigh | 0.19653 | 0.19653 | 0.19653 | 0.0 | 3.29 Comm | 0.11773 | 0.11773 | 0.11773 | 0.0 | 1.97 Output | 0.0003109 | 0.0003109 | 0.0003109 | 0.0 | 0.01 Modify | 0.0012009 | 0.0012009 | 0.0012009 | 0.0 | 0.02 Other | | 0.2239 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74886 ave 74886 max 74886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74886 Ave neighs/atom = 645.569 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 : 1812797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1812797 -200.61599 -200.61599 -0.79583344 -9.2580047 9.8801486 -3.0096442 -200.61599 0 1812800 -200.61599 -200.61599 0.78865109 1.6480123 3.4301185 -2.7121776 -200.61599 0 1812900 -200.616 -200.616 -0.14654084 -0.33213272 -0.0051501544 -0.10233966 -200.616 0 1813000 -200.616 -200.616 0.070935839 0.18594588 -0.056445916 0.083307551 -200.616 0 1813100 -200.616 -200.616 0.010903098 0.01957564 -0.061570677 0.074704332 -200.616 0 1813200 -200.616 -200.616 0.012849044 -0.050681966 0.050594377 0.038634721 -200.616 0 1813300 -200.616 -200.616 0.0024105833 0.0036781418 0.0021202208 0.0014333873 -200.616 0 1813400 -200.616 -200.616 0.00060543482 0.0013578026 0.0010343994 -0.00057589759 -200.616 0 1813500 -200.616 -200.616 -1.6921609e-06 -2.0694185e-06 -9.5974676e-06 6.5904033e-06 -200.616 0 1813600 -200.616 -200.616 3.565058e-08 -4.0140705e-09 1.472508e-07 -3.6284986e-08 -200.616 0 1813700 -200.616 -200.616 6.6662294e-10 6.7658881e-10 4.7992627e-10 8.4335372e-10 -200.616 0 1813724 -200.616 -200.616 4.4099808e-10 6.6716255e-10 2.0930416e-10 4.4652754e-10 -200.616 0 Loop time of 9.60833 on 1 procs for 927 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 = -200.615987509 -200.616001437 -200.616001437 Force two-norm initial, final = 0.0565974 4.94288e-12 Force max component initial, final = 0.0400136 2.70207e-12 Final line search alpha, max atom move = 1 2.70207e-12 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0848 | 9.0848 | 9.0848 | 0.0 | 94.55 Neigh | 0.011529 | 0.011529 | 0.011529 | 0.0 | 0.12 Comm | 0.13242 | 0.13242 | 0.13242 | 0.0 | 1.38 Output | 0.00059128 | 0.00059128 | 0.00059128 | 0.0 | 0.01 Modify | 0.010108 | 0.010108 | 0.010108 | 0.0 | 0.11 Other | | 0.3689 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74894 ave 74894 max 74894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74894 Ave neighs/atom = 645.638 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 : 1813724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1813724 -200.60192 -200.60192 4.5314298 -25.626303 13.768307 25.452286 -200.60192 0 1813800 -200.60204 -200.60204 0.045371073 0.068511293 -0.38111205 0.44871398 -200.60204 0 1813900 -200.60204 -200.60204 0.41363102 0.26771129 0.74370628 0.2294755 -200.60204 0 1814000 -200.60204 -200.60204 -0.13442882 0.14028932 -0.18564169 -0.3579341 -200.60204 0 1814100 -200.60204 -200.60204 -0.19778578 -0.14029038 -0.38706274 -0.066004231 -200.60204 0 1814200 -200.60204 -200.60204 0.003387541 0.0024046963 0.0089691113 -0.0012111846 -200.60204 0 1814300 -200.60204 -200.60204 0.00070763107 0.0015776165 0.00068848543 -0.00014320867 -200.60204 0 1814400 -200.60204 -200.60204 0.0001342481 0.00074041264 4.7638863e-05 -0.00038530721 -200.60204 0 1814435 -200.60204 -200.60204 9.1525266e-07 8.6751215e-06 -1.8351937e-05 1.2422574e-05 -200.60204 0 Loop time of 7.44153 on 1 procs for 711 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.601918096 -200.602041742 -200.602041742 Force two-norm initial, final = 0.157996 3.5858e-07 Force max component initial, final = 0.103783 7.43183e-08 Final line search alpha, max atom move = 0.5 3.71592e-08 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9124 | 6.9124 | 6.9124 | 0.0 | 92.89 Neigh | 0.058964 | 0.058964 | 0.058964 | 0.0 | 0.79 Comm | 0.11948 | 0.11948 | 0.11948 | 0.0 | 1.61 Output | 0.00041556 | 0.00041556 | 0.00041556 | 0.0 | 0.01 Modify | 0.0096915 | 0.0096915 | 0.0096915 | 0.0 | 0.13 Other | | 0.3406 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74838 ave 74838 max 74838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74838 Ave neighs/atom = 645.155 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1814435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1814435 -200.57413 -200.57413 8.8656255 -40.563528 16.813522 50.346883 -200.57413 0 1814500 -200.57454 -200.57454 0.25035129 -0.20530897 1.5881052 -0.6317423 -200.57454 0 1814600 -200.57455 -200.57455 0.43808249 0.37402617 0.20748203 0.73273928 -200.57455 0 1814700 -200.57455 -200.57455 -0.54205157 -0.57077114 -0.26804584 -0.78733774 -200.57455 0 1814800 -200.57455 -200.57455 0.13566895 0.19436842 0.11560911 0.097029314 -200.57455 0 1814900 -200.57456 -200.57456 -0.0080965566 0.022083353 -0.056153554 0.0097805307 -200.57456 0 1815000 -200.57456 -200.57456 0.068135054 0.020940958 0.10742512 0.076039087 -200.57456 0 1815100 -200.57456 -200.57456 0.0047900008 -0.043495318 -0.00037086412 0.058236184 -200.57456 0 1815200 -200.57456 -200.57456 -0.0023973757 5.5919184e-05 -0.004964991 -0.0022830552 -200.57456 0 1815300 -200.57456 -200.57456 -0.0004048377 0.00091417251 -0.0028388845 0.00071019892 -200.57456 0 1815400 -200.57456 -200.57456 -0.00010009937 7.130343e-05 -0.00088231386 0.00051071231 -200.57456 0 1815447 -200.57456 -200.57456 7.4050576e-06 1.8248944e-06 8.9985802e-06 1.1391698e-05 -200.57456 0 Loop time of 10.7087 on 1 procs for 1012 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.574128717 -200.574556072 -200.574556072 Force two-norm initial, final = 0.273629 2.01622e-07 Force max component initial, final = 0.203907 4.78028e-08 Final line search alpha, max atom move = 1 4.78028e-08 Iterations, force evaluations = 1012 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9565 | 9.9565 | 9.9565 | 0.0 | 92.98 Neigh | 0.14304 | 0.14304 | 0.14304 | 0.0 | 1.34 Comm | 0.1972 | 0.1972 | 0.1972 | 0.0 | 1.84 Output | 0.0005908 | 0.0005908 | 0.0005908 | 0.0 | 0.01 Modify | 0.0021188 | 0.0021188 | 0.0021188 | 0.0 | 0.02 Other | | 0.4093 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74822 ave 74822 max 74822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74822 Ave neighs/atom = 645.017 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 : 1815447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1815447 -200.53602 -200.53602 12.577727 -51.171693 19.067071 69.837802 -200.53602 0 1815500 -200.53675 -200.53675 0.5890343 -0.16729791 0.0123108 1.92209 -200.53675 0 1815600 -200.5368 -200.5368 -0.14032583 0.18955648 -0.12429075 -0.48624323 -200.5368 0 1815700 -200.5368 -200.5368 -0.026734976 -0.085258901 0.084586238 -0.079532266 -200.5368 0 1815800 -200.5368 -200.5368 0.13094827 -0.12110252 0.85907335 -0.34512601 -200.5368 0 1815900 -200.5368 -200.5368 0.14878234 0.14931792 0.20808754 0.08894156 -200.5368 0 1816000 -200.5368 -200.5368 -0.021433377 -0.020391043 -0.0063983723 -0.037510716 -200.5368 0 1816100 -200.5368 -200.5368 0.017648838 0.015951541 0.020698847 0.016296126 -200.5368 0 1816200 -200.5368 -200.5368 -0.0011405927 -0.0015696509 -0.00058176139 -0.001270366 -200.5368 0 1816300 -200.5368 -200.5368 -0.000100848 -0.00010206161 -8.7522763e-05 -0.00011295961 -200.5368 0 1816400 -200.5368 -200.5368 -5.9816743e-07 -4.2288081e-07 -5.2918303e-07 -8.4243844e-07 -200.5368 0 1816413 -200.5368 -200.5368 4.1762923e-08 3.7774588e-07 -4.1343981e-07 1.609827e-07 -200.5368 0 Loop time of 10.3386 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 = -200.536018716 -200.536802779 -200.536802779 Force two-norm initial, final = 0.363438 2.37979e-09 Force max component initial, final = 0.282869 1.67451e-09 Final line search alpha, max atom move = 1 1.67451e-09 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4936 | 9.4936 | 9.4936 | 0.0 | 91.83 Neigh | 0.24441 | 0.24441 | 0.24441 | 0.0 | 2.36 Comm | 0.17293 | 0.17293 | 0.17293 | 0.0 | 1.67 Output | 0.00058198 | 0.00058198 | 0.00058198 | 0.0 | 0.01 Modify | 0.001992 | 0.001992 | 0.001992 | 0.0 | 0.02 Other | | 0.425 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74722 ave 74722 max 74722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74722 Ave neighs/atom = 644.155 Neighbor list builds = 98 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 : 1816413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1816413 -200.49158 -200.49158 14.988561 -57.92688 20.014085 82.878477 -200.49158 0 1816500 -200.49261 -200.49261 0.26539324 0.29409775 0.15101872 0.35106323 -200.49261 0 1816600 -200.49263 -200.49263 -0.57619032 -0.62315284 -0.18395101 -0.9214671 -200.49263 0 1816700 -200.49263 -200.49263 0.0032679018 -0.031292805 -0.018769919 0.05986643 -200.49263 0 1816800 -200.49264 -200.49264 0.026976009 0.037159989 0.02394709 0.019820949 -200.49264 0 1816900 -200.49264 -200.49264 0.0043869545 0.0042180192 0.0011694303 0.007773414 -200.49264 0 1817000 -200.49264 -200.49264 -0.0099360664 -0.016304281 -0.0057312582 -0.0077726595 -200.49264 0 1817100 -200.49264 -200.49264 0.0089503719 0.0031596013 0.011731627 0.011959888 -200.49264 0 1817200 -200.49264 -200.49264 -2.7232518e-06 0.00018732337 0.00020837374 -0.00040386686 -200.49264 0 1817300 -200.49264 -200.49264 2.7723068e-06 1.3620945e-06 5.5083577e-06 1.4464682e-06 -200.49264 0 1817400 -200.49264 -200.49264 1.9939686e-06 1.5260319e-06 4.1815509e-07 4.0377188e-06 -200.49264 0 1817500 -200.49264 -200.49264 2.4909968e-08 2.4197438e-08 1.9570391e-08 3.0962075e-08 -200.49264 0 1817600 -200.49264 -200.49264 6.6960396e-09 1.5035523e-08 3.2004175e-09 1.8521784e-09 -200.49264 0 1817606 -200.49264 -200.49264 1.779804e-09 1.8712066e-10 4.2453224e-09 9.0696885e-10 -200.49264 0 Loop time of 12.6259 on 1 procs for 1193 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.49157521 -200.492635075 -200.492635075 Force two-norm initial, final = 0.422712 2.04917e-11 Force max component initial, final = 0.335727 1.71967e-11 Final line search alpha, max atom move = 1 1.71967e-11 Iterations, force evaluations = 1193 2385 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.606 | 11.606 | 11.606 | 0.0 | 91.92 Neigh | 0.25366 | 0.25366 | 0.25366 | 0.0 | 2.01 Comm | 0.22871 | 0.22871 | 0.22871 | 0.0 | 1.81 Output | 0.00071287 | 0.00071287 | 0.00071287 | 0.0 | 0.01 Modify | 0.010646 | 0.010646 | 0.010646 | 0.0 | 0.08 Other | | 0.526 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74698 ave 74698 max 74698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74698 Ave neighs/atom = 643.948 Neighbor list builds = 90 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1817606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1817606 -200.52458 -200.52458 -10.755627 2.0700074 24.31465 -58.65154 -200.52458 0 1817700 -200.5251 -200.5251 0.34458882 0.81420127 0.20641715 0.01314805 -200.5251 0 1817800 -200.52511 -200.52511 -0.036578499 -0.11700194 -0.026041922 0.033308361 -200.52511 0 1817900 -200.52511 -200.52511 0.021099331 -0.039018418 0.11869653 -0.016380118 -200.52511 0 1818000 -200.52511 -200.52511 0.069583823 0.14698043 0.00059281557 0.061178228 -200.52511 0 1818100 -200.52511 -200.52511 0.034360885 0.034967264 0.028627063 0.039488327 -200.52511 0 1818200 -200.52511 -200.52511 -0.010285298 -0.038274408 0.029313949 -0.021895435 -200.52511 0 1818300 -200.52511 -200.52511 0.012263692 0.016443686 0.0057633174 0.014584073 -200.52511 0 1818394 -200.52511 -200.52511 -0.0047264734 -0.0047289142 -0.0055286251 -0.003921881 -200.52511 0 Loop time of 8.41289 on 1 procs for 788 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.524575906 -200.525108075 -200.525108075 Force two-norm initial, final = 0.261505 3.50468e-05 Force max component initial, final = 0.237621 2.23935e-05 Final line search alpha, max atom move = 1 2.23935e-05 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6456 | 7.6456 | 7.6456 | 0.0 | 90.88 Neigh | 0.21796 | 0.21796 | 0.21796 | 0.0 | 2.59 Comm | 0.14373 | 0.14373 | 0.14373 | 0.0 | 1.71 Output | 0.00042129 | 0.00042129 | 0.00042129 | 0.0 | 0.01 Modify | 0.0016382 | 0.0016382 | 0.0016382 | 0.0 | 0.02 Other | | 0.4035 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74714 ave 74714 max 74714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74714 Ave neighs/atom = 644.086 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 : 1818394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1818394 -200.4813 -200.4813 14.557854 -61.206567 24.614192 80.265937 -200.4813 0 1818400 -200.48195 -200.48195 1.9126136 7.5340242 -0.46469827 -1.3314853 -200.48195 0 1818500 -200.48228 -200.48228 -1.5888198 -1.9084497 -0.34811228 -2.5098974 -200.48228 0 1818600 -200.48229 -200.48229 -0.12607701 0.0010481608 0.49022818 -0.86950736 -200.48229 0 1818700 -200.48229 -200.48229 0.070707597 0.044808535 0.032306251 0.13500801 -200.48229 0 1818800 -200.48229 -200.48229 -0.084687264 -0.13279555 -0.13142203 0.010155785 -200.48229 0 1818900 -200.48229 -200.48229 -0.00010250224 0.00072539471 3.2134416e-05 -0.0010650358 -200.48229 0 1818973 -200.48229 -200.48229 0.001514014 0.00022516978 0.0012780566 0.0030388156 -200.48229 0 Loop time of 6.50215 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 = -200.481296184 -200.482294873 -200.482294873 Force two-norm initial, final = 0.425685 1.3407e-05 Force max component initial, final = 0.325156 1.23082e-05 Final line search alpha, max atom move = 1 1.23082e-05 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7097 | 5.7097 | 5.7097 | 0.0 | 87.81 Neigh | 0.40019 | 0.40019 | 0.40019 | 0.0 | 6.15 Comm | 0.13153 | 0.13153 | 0.13153 | 0.0 | 2.02 Output | 0.00035381 | 0.00035381 | 0.00035381 | 0.0 | 0.01 Modify | 0.0012264 | 0.0012264 | 0.0012264 | 0.0 | 0.02 Other | | 0.2592 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74714 ave 74714 max 74714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74714 Ave neighs/atom = 644.086 Neighbor list builds = 154 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 : 1818973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1818973 -200.43866 -200.43866 14.394117 -59.762231 22.750206 80.194378 -200.43866 0 1819000 -200.43954 -200.43954 4.2514738 -1.9280154 19.202527 -4.5200901 -200.43954 0 1819100 -200.43963 -200.43963 0.98117044 -0.63690563 1.4039609 2.1764561 -200.43963 0 1819200 -200.43963 -200.43963 0.63711595 0.41543271 0.18681353 1.3091016 -200.43963 0 1819300 -200.43964 -200.43964 -0.036228191 0.15888054 0.048682997 -0.31624811 -200.43964 0 1819400 -200.43964 -200.43964 0.013987724 0.00048146446 -0.060926995 0.1024087 -200.43964 0 1819500 -200.43964 -200.43964 -0.0012350432 -0.0056927974 -0.0052212985 0.0072089663 -200.43964 0 1819600 -200.43964 -200.43964 -0.00029573377 0.0003584217 2.0180714e-05 -0.0012658037 -200.43964 0 1819668 -200.43964 -200.43964 -0.0064938699 -0.0082922314 -0.006338205 -0.0048511732 -200.43964 0 Loop time of 7.52387 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 = -200.438658914 -200.439637362 -200.439637362 Force two-norm initial, final = 0.420392 4.67511e-05 Force max component initial, final = 0.324909 3.36116e-05 Final line search alpha, max atom move = 1 3.36116e-05 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8661 | 6.8661 | 6.8661 | 0.0 | 91.26 Neigh | 0.22861 | 0.22861 | 0.22861 | 0.0 | 3.04 Comm | 0.148 | 0.148 | 0.148 | 0.0 | 1.97 Output | 0.00042009 | 0.00042009 | 0.00042009 | 0.0 | 0.01 Modify | 0.0014579 | 0.0014579 | 0.0014579 | 0.0 | 0.02 Other | | 0.2793 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74686 ave 74686 max 74686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74686 Ave neighs/atom = 643.845 Neighbor list builds = 92 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1819668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1819668 -200.39944 -200.39944 13.73602 -53.737412 20.010725 74.934746 -200.39944 0 1819700 -200.40017 -200.40017 0.67663745 5.9399702 -4.8324044 0.92234653 -200.40017 0 1819800 -200.40027 -200.40027 -0.15754474 0.25887803 -0.085921397 -0.64559084 -200.40027 0 1819900 -200.40027 -200.40027 0.38095592 -0.045621348 0.59302192 0.59546718 -200.40027 0 1820000 -200.40027 -200.40027 -0.14530165 -0.055579819 -0.095198309 -0.28512682 -200.40027 0 1820100 -200.40027 -200.40027 -0.010901621 -0.031817487 -0.035447673 0.034560298 -200.40027 0 1820200 -200.40027 -200.40027 0.0010196082 -0.00089813305 6.5860633e-05 0.003891097 -200.40027 0 1820252 -200.40027 -200.40027 0.0012834762 0.0015109992 0.00073075816 0.0016086713 -200.40027 0 Loop time of 6.39512 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 = -200.399442438 -200.400269913 -200.400269913 Force two-norm initial, final = 0.386834 1.42666e-05 Force max component initial, final = 0.303642 6.51756e-06 Final line search alpha, max atom move = 1 6.51756e-06 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6954 | 5.6954 | 5.6954 | 0.0 | 89.06 Neigh | 0.30127 | 0.30127 | 0.30127 | 0.0 | 4.71 Comm | 0.12393 | 0.12393 | 0.12393 | 0.0 | 1.94 Output | 0.00035715 | 0.00035715 | 0.00035715 | 0.0 | 0.01 Modify | 0.0094044 | 0.0094044 | 0.0094044 | 0.0 | 0.15 Other | | 0.2648 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74546 ave 74546 max 74546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74546 Ave neighs/atom = 642.638 Neighbor list builds = 88 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 : 1820252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1820252 -200.36608 -200.36608 11.376981 -45.84682 16.082099 63.895664 -200.36608 0 1820300 -200.36664 -200.36664 -4.2205229 -4.4983841 -4.5985333 -3.5646512 -200.36664 0 1820400 -200.36668 -200.36668 -0.29473738 0.1072127 -0.5515867 -0.43983813 -200.36668 0 1820500 -200.36668 -200.36668 0.13572278 0.039779788 0.32830816 0.039080389 -200.36668 0 1820600 -200.36668 -200.36668 -0.021210581 0.093071848 0.00055796612 -0.15726156 -200.36668 0 1820700 -200.36668 -200.36668 0.017224908 0.0035942753 -0.004353901 0.05243435 -200.36668 0 1820800 -200.36668 -200.36668 -0.015476825 -0.0088058575 -0.019031975 -0.018592642 -200.36668 0 1820900 -200.36668 -200.36668 -0.022072659 -0.024049924 -0.023444782 -0.018723272 -200.36668 0 1821000 -200.36668 -200.36668 -0.00062689834 0.02320529 -0.0071960963 -0.017889889 -200.36668 0 1821100 -200.36668 -200.36668 0.015322604 0.0092344361 0.0097820197 0.026951357 -200.36668 0 1821200 -200.36668 -200.36668 -0.0080273444 -0.015216558 -0.010870124 0.002004648 -200.36668 0 1821300 -200.36668 -200.36668 -0.0028610566 -0.0033507265 -0.0079863758 0.0027539324 -200.36668 0 1821400 -200.36668 -200.36668 0.016467215 0.03173686 0.024170962 -0.0065061762 -200.36668 0 1821500 -200.36668 -200.36668 7.7573816e-05 0.00045601391 -0.00094577818 0.00072248571 -200.36668 0 1821600 -200.36668 -200.36668 -0.00058877656 -0.0018726997 0.0031022877 -0.0029959176 -200.36668 0 1821700 -200.36668 -200.36668 3.2531689e-06 3.5543117e-05 7.4850956e-05 -0.00010063457 -200.36668 0 1821800 -200.36668 -200.36668 2.9985673e-08 -6.9657778e-09 -2.3998849e-08 1.2092165e-07 -200.36668 0 1821900 -200.36668 -200.36668 -2.5765215e-09 -9.7460858e-09 -1.1053953e-08 1.3070474e-08 -200.36668 0 1821987 -200.36668 -200.36668 1.7880174e-10 -3.9888482e-10 1.6708552e-10 7.6820451e-10 -200.36668 0 Loop time of 18.2311 on 1 procs for 1735 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.366083943 -200.366681668 -200.366681668 Force two-norm initial, final = 0.329132 4.11235e-12 Force max component initial, final = 0.258943 3.11284e-12 Final line search alpha, max atom move = 1 3.11284e-12 Iterations, force evaluations = 1735 3469 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.049 | 17.049 | 17.049 | 0.0 | 93.51 Neigh | 0.16052 | 0.16052 | 0.16052 | 0.0 | 0.88 Comm | 0.31645 | 0.31645 | 0.31645 | 0.0 | 1.74 Output | 0.0010519 | 0.0010519 | 0.0010519 | 0.0 | 0.01 Modify | 0.019942 | 0.019942 | 0.019942 | 0.0 | 0.11 Other | | 0.6847 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74510 ave 74510 max 74510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74510 Ave neighs/atom = 642.328 Neighbor list builds = 62 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 : 1821987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1821987 -200.3404 -200.3404 8.8704887 -34.975856 11.937685 49.649637 -200.3404 0 1822000 -200.34067 -200.34067 -6.171104 -13.01799 -5.5334834 0.038161707 -200.34067 0 1822100 -200.34075 -200.34075 -0.1061802 -0.32738638 0.14007861 -0.13123284 -200.34075 0 1822200 -200.34075 -200.34075 -0.076351445 0.099263991 -0.12914655 -0.19917178 -200.34075 0 1822300 -200.34075 -200.34075 0.023202145 0.035492618 0.010607817 0.023506001 -200.34075 0 1822400 -200.34075 -200.34075 -0.00039351291 -0.00012912023 -0.00026034531 -0.00079107319 -200.34075 0 1822500 -200.34075 -200.34075 -0.00035622097 -0.00044453073 -0.00049883561 -0.00012529659 -200.34075 0 1822600 -200.34075 -200.34075 0.00014274949 0.00012594158 8.6872596e-05 0.00021543429 -200.34075 0 1822700 -200.34075 -200.34075 -1.4251974e-07 -1.2537501e-05 2.3643434e-05 -1.1533492e-05 -200.34075 0 1822760 -200.34075 -200.34075 7.0428609e-07 4.8086604e-07 6.8329682e-07 9.4869539e-07 -200.34075 0 Loop time of 8.23179 on 1 procs for 773 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.340399641 -200.340754843 -200.340754843 Force two-norm initial, final = 0.253825 1.19268e-08 Force max component initial, final = 0.20123 3.84474e-09 Final line search alpha, max atom move = 0.5 1.92237e-09 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6404 | 7.6404 | 7.6404 | 0.0 | 92.82 Neigh | 0.15758 | 0.15758 | 0.15758 | 0.0 | 1.91 Comm | 0.1385 | 0.1385 | 0.1385 | 0.0 | 1.68 Output | 0.00047541 | 0.00047541 | 0.00047541 | 0.0 | 0.01 Modify | 0.0016236 | 0.0016236 | 0.0016236 | 0.0 | 0.02 Other | | 0.2932 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74722 ave 74722 max 74722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74722 Ave neighs/atom = 644.155 Neighbor list builds = 52 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1822760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1822760 -200.32364 -200.32364 5.9075835 -22.516552 7.7786845 32.460618 -200.32364 0 1822800 -200.32378 -200.32378 0.79992421 -0.62279734 2.5510488 0.47152118 -200.32378 0 1822900 -200.32379 -200.32379 -0.20045735 -0.17116977 -0.67049342 0.24029115 -200.32379 0 1823000 -200.32379 -200.32379 -0.11329228 -0.21952929 0.00698016 -0.12732771 -200.32379 0 1823100 -200.32379 -200.32379 -0.094454896 -0.062801747 -0.25671129 0.036148348 -200.32379 0 1823200 -200.32379 -200.32379 0.0016356884 0.0087393087 -0.017439877 0.013607633 -200.32379 0 1823300 -200.32379 -200.32379 -0.010814419 -0.033124259 0.017508425 -0.016827424 -200.32379 0 1823379 -200.32379 -200.32379 -0.0013834878 0.0019497989 -0.0027954506 -0.0033048118 -200.32379 0 Loop time of 6.59827 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 = -200.32363829 -200.323792225 -200.323792225 Force two-norm initial, final = 0.165174 2.57912e-05 Force max component initial, final = 0.131575 1.33949e-05 Final line search alpha, max atom move = 1 1.33949e-05 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0427 | 6.0427 | 6.0427 | 0.0 | 91.58 Neigh | 0.17405 | 0.17405 | 0.17405 | 0.0 | 2.64 Comm | 0.11385 | 0.11385 | 0.11385 | 0.0 | 1.73 Output | 0.00035214 | 0.00035214 | 0.00035214 | 0.0 | 0.01 Modify | 0.0012822 | 0.0012822 | 0.0012822 | 0.0 | 0.02 Other | | 0.266 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9585 ave 9585 max 9585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74714 ave 74714 max 74714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74714 Ave neighs/atom = 644.086 Neighbor list builds = 52 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1823379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1823379 -200.31656 -200.31656 2.1645301 -9.8904299 3.0909505 13.29307 -200.31656 0 1823400 -200.31659 -200.31659 0.7380379 1.4521244 0.44682643 0.31516283 -200.31659 0 1823500 -200.31659 -200.31659 -0.30213129 -0.20204577 -0.18694741 -0.5174007 -200.31659 0 1823600 -200.31659 -200.31659 -0.11304403 -0.10312636 0.013294146 -0.24929986 -200.31659 0 1823700 -200.31659 -200.31659 -0.057540443 -0.011807373 0.064182823 -0.22499678 -200.31659 0 1823800 -200.31659 -200.31659 0.032639098 0.019386865 0.028899229 0.049631199 -200.31659 0 1823900 -200.31659 -200.31659 0.0033663088 0.0046543718 0.015073618 -0.0096290637 -200.31659 0 1824000 -200.31659 -200.31659 0.00017526374 0.0005142845 0.00038800947 -0.00037650274 -200.31659 0 1824100 -200.31659 -200.31659 -9.8910765e-06 8.6268752e-06 5.8553159e-06 -4.4155421e-05 -200.31659 0 1824200 -200.31659 -200.31659 5.1016546e-07 3.9522029e-07 -2.0519422e-06 3.1872183e-06 -200.31659 0 1824300 -200.31659 -200.31659 1.3506449e-06 -6.217619e-06 -6.7333493e-06 1.7002903e-05 -200.31659 0 1824400 -200.31659 -200.31659 -1.6506208e-08 -3.7834476e-07 -9.0781318e-09 3.3790427e-07 -200.31659 0 1824497 -200.31659 -200.31659 2.1927529e-08 -2.0330089e-08 3.9364502e-08 4.6748175e-08 -200.31659 0 Loop time of 11.6753 on 1 procs for 1118 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.316559064 -200.316589257 -200.316589257 Force two-norm initial, final = 0.0692686 2.74935e-10 Force max component initial, final = 0.0538848 1.89494e-10 Final line search alpha, max atom move = 1 1.89494e-10 Iterations, force evaluations = 1118 2235 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.962 | 10.962 | 10.962 | 0.0 | 93.89 Neigh | 0.060039 | 0.060039 | 0.060039 | 0.0 | 0.51 Comm | 0.17995 | 0.17995 | 0.17995 | 0.0 | 1.54 Output | 0.00067163 | 0.00067163 | 0.00067163 | 0.0 | 0.01 Modify | 0.010518 | 0.010518 | 0.010518 | 0.0 | 0.09 Other | | 0.4616 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9574 ave 9574 max 9574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74730 ave 74730 max 74730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74730 Ave neighs/atom = 644.224 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1824497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1824497 -200.31945 -200.31945 -0.99431638 3.7009053 -1.3916983 -5.2921562 -200.31945 0 1824500 -200.31945 -200.31945 0.59875421 -0.96767498 3.9452555 -1.1813179 -200.31945 0 1824600 -200.31945 -200.31945 -0.0083920132 -0.080993609 0.21659448 -0.16077691 -200.31945 0 1824700 -200.31945 -200.31945 -0.086035317 -0.10073574 -0.022511137 -0.13485908 -200.31945 0 1824800 -200.31945 -200.31945 -0.061844074 -0.16013066 0.079144842 -0.1045464 -200.31945 0 1824900 -200.31945 -200.31945 -0.00022101862 -7.7887292e-05 -0.00018942773 -0.00039574084 -200.31945 0 1825000 -200.31945 -200.31945 -0.0006256411 0.004716123 -0.0040288321 -0.0025642143 -200.31945 0 1825100 -200.31945 -200.31945 -0.00024083968 -0.00021897539 -0.00023167967 -0.00027186399 -200.31945 0 1825200 -200.31945 -200.31945 -0.00016753138 -0.00062212621 -0.00096808962 0.0010876217 -200.31945 0 1825212 -200.31945 -200.31945 3.4536009e-07 1.5623087e-05 1.4126412e-05 -2.8713418e-05 -200.31945 0 Loop time of 7.45748 on 1 procs for 715 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.319446466 -200.319454572 -200.319454572 Force two-norm initial, final = 0.0274197 4.93583e-07 Force max component initial, final = 0.0214528 1.16396e-07 Final line search alpha, max atom move = 0.5 5.81981e-08 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9639 | 6.9639 | 6.9639 | 0.0 | 93.38 Neigh | 0.0078089 | 0.0078089 | 0.0078089 | 0.0 | 0.10 Comm | 0.15849 | 0.15849 | 0.15849 | 0.0 | 2.13 Output | 0.00047898 | 0.00047898 | 0.00047898 | 0.0 | 0.01 Modify | 0.0015178 | 0.0015178 | 0.0015178 | 0.0 | 0.02 Other | | 0.3253 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74722 ave 74722 max 74722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74722 Ave neighs/atom = 644.155 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 : 1825212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1825212 -200.33218 -200.33218 -4.6161669 16.672433 -5.8753217 -24.645612 -200.33218 0 1825300 -200.33226 -200.33226 -0.023159969 0.74256475 0.054448139 -0.8664928 -200.33226 0 1825400 -200.33226 -200.33226 0.059186109 0.11391272 0.26381944 -0.20017383 -200.33226 0 1825500 -200.33226 -200.33226 0.23523135 0.058788191 0.21100212 0.43590373 -200.33226 0 1825600 -200.33226 -200.33226 -0.1123601 -0.074066029 -0.31026658 0.047252311 -200.33226 0 1825700 -200.33226 -200.33226 -0.049454903 -0.026427205 -0.067168222 -0.054769282 -200.33226 0 1825800 -200.33226 -200.33226 0.0085710911 -0.07300901 -0.023431708 0.12215399 -200.33226 0 1825900 -200.33226 -200.33226 0.0071030756 0.010465409 0.031396294 -0.020552476 -200.33226 0 1826000 -200.33226 -200.33226 -0.002477034 -0.0025278123 -0.0053015567 0.00039826694 -200.33226 0 1826100 -200.33226 -200.33226 0.0054902453 0.0060028763 0.0090111259 0.0014567337 -200.33226 0 1826200 -200.33226 -200.33226 -0.0015289254 -0.003855516 0.0024815666 -0.0032128269 -200.33226 0 1826294 -200.33226 -200.33226 -1.0350903e-07 -5.4915596e-07 -1.3080063e-06 1.5466351e-06 -200.33226 0 Loop time of 11.3211 on 1 procs for 1082 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.332175032 -200.332263762 -200.332263762 Force two-norm initial, final = 0.124419 2.80378e-07 Force max component initial, final = 0.0999047 6.58702e-08 Final line search alpha, max atom move = 1 6.58702e-08 Iterations, force evaluations = 1082 2163 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.643 | 10.643 | 10.643 | 0.0 | 94.01 Neigh | 0.031499 | 0.031499 | 0.031499 | 0.0 | 0.28 Comm | 0.1659 | 0.1659 | 0.1659 | 0.0 | 1.47 Output | 0.00058508 | 0.00058508 | 0.00058508 | 0.0 | 0.01 Modify | 0.0022564 | 0.0022564 | 0.0022564 | 0.0 | 0.02 Other | | 0.4782 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74710 ave 74710 max 74710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74710 Ave neighs/atom = 644.052 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1826294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1826294 -200.35418 -200.35418 -7.4932923 28.837482 -9.8986188 -41.41874 -200.35418 0 1826300 -200.35435 -200.35435 -1.2065186 -1.0004943 1.6557284 -4.2747898 -200.35435 0 1826400 -200.35442 -200.35442 -0.95112933 -0.35512882 -1.4657252 -1.032534 -200.35442 0 1826500 -200.35443 -200.35443 -0.067735667 -0.10563176 -1.2232342 1.125659 -200.35443 0 1826600 -200.35443 -200.35443 -0.34466969 -0.25927695 -0.29565453 -0.47907759 -200.35443 0 1826700 -200.35443 -200.35443 0.018532179 0.064433566 0.14668834 -0.15552537 -200.35443 0 1826800 -200.35443 -200.35443 -0.045302193 -0.055316499 -0.04944823 -0.031141851 -200.35443 0 1826900 -200.35443 -200.35443 -0.042089032 -0.071120513 -0.062411717 0.0072651322 -200.35443 0 1827000 -200.35443 -200.35443 0.0049684153 -0.0035071092 0.015130588 0.0032817673 -200.35443 0 1827100 -200.35443 -200.35443 0.00030849025 -0.0013083498 0.0030046555 -0.00077083498 -200.35443 0 1827200 -200.35443 -200.35443 0.00064219828 0.0011744869 0.00026099038 0.00049111751 -200.35443 0 1827300 -200.35443 -200.35443 0.00010942526 2.9103763e-05 1.4186654e-05 0.00028498537 -200.35443 0 1827351 -200.35443 -200.35443 -1.5461622e-07 8.0351057e-06 -9.8688609e-06 1.3699065e-06 -200.35443 0 Loop time of 11.2956 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.354178151 -200.354432784 -200.354432784 Force two-norm initial, final = 0.210963 5.20558e-07 Force max component initial, final = 0.167889 1.0838e-07 Final line search alpha, max atom move = 0.5 5.41901e-08 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.342 | 10.342 | 10.342 | 0.0 | 91.56 Neigh | 0.24923 | 0.24923 | 0.24923 | 0.0 | 2.21 Comm | 0.18942 | 0.18942 | 0.18942 | 0.0 | 1.68 Output | 0.00064588 | 0.00064588 | 0.00064588 | 0.0 | 0.01 Modify | 0.0022051 | 0.0022051 | 0.0022051 | 0.0 | 0.02 Other | | 0.512 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74486 ave 74486 max 74486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74486 Ave neighs/atom = 642.121 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 : 1827351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1827351 -200.38442 -200.38442 -10.124192 40.182008 -13.848739 -56.705845 -200.38442 0 1827400 -200.38484 -200.38484 -4.7890679 0.012812703 -5.8898192 -8.4901973 -200.38484 0 1827500 -200.38489 -200.38489 0.70731486 0.42447476 0.93585966 0.76161017 -200.38489 0 1827600 -200.3849 -200.3849 -0.0090028488 -0.25798702 -0.31249585 0.54347432 -200.3849 0 1827700 -200.3849 -200.3849 0.035043857 -0.064722375 0.21773288 -0.047878933 -200.3849 0 1827800 -200.3849 -200.3849 -0.052050129 -0.03366196 -0.070561863 -0.051926564 -200.3849 0 1827900 -200.3849 -200.3849 -0.052983746 -0.040050885 -0.067012261 -0.051888092 -200.3849 0 1828000 -200.3849 -200.3849 -0.031086448 -0.053970147 -0.019445577 -0.019843621 -200.3849 0 1828100 -200.3849 -200.3849 0.00058770361 -0.0018184113 0.0083212599 -0.0047397378 -200.3849 0 1828200 -200.3849 -200.3849 -0.0024395872 -0.014080367 -0.008098966 0.014860572 -200.3849 0 1828300 -200.3849 -200.3849 0.0048245035 0.0021800209 0.0045899546 0.0077035351 -200.3849 0 1828400 -200.3849 -200.3849 0.00045592808 0.00027672564 3.2878323e-05 0.0010581803 -200.3849 0 1828500 -200.3849 -200.3849 3.2049476e-07 3.2997847e-07 3.192297e-07 3.1227611e-07 -200.3849 0 1828600 -200.3849 -200.3849 1.7495974e-08 3.7499754e-08 8.9725417e-09 6.015627e-09 -200.3849 0 1828638 -200.3849 -200.3849 8.9140259e-10 5.2555997e-10 -5.3608508e-09 7.5094986e-09 -200.3849 0 Loop time of 13.74 on 1 procs for 1287 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.384418165 -200.384896928 -200.384896928 Force two-norm initial, final = 0.290581 3.80834e-11 Force max component initial, final = 0.229838 3.04402e-11 Final line search alpha, max atom move = 1 3.04402e-11 Iterations, force evaluations = 1287 2574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.653 | 12.653 | 12.653 | 0.0 | 92.09 Neigh | 0.30729 | 0.30729 | 0.30729 | 0.0 | 2.24 Comm | 0.21321 | 0.21321 | 0.21321 | 0.0 | 1.55 Output | 0.00079179 | 0.00079179 | 0.00079179 | 0.0 | 0.01 Modify | 0.0027182 | 0.0027182 | 0.0027182 | 0.0 | 0.02 Other | | 0.5627 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74546 ave 74546 max 74546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74546 Ave neighs/atom = 642.638 Neighbor list builds = 103 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 : 1828638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1828638 -200.42133 -200.42133 -12.241421 48.825796 -17.439792 -68.110269 -200.42133 0 1828700 -200.42202 -200.42202 1.8533528 2.2951538 2.4687347 0.79617004 -200.42202 0 1828800 -200.42204 -200.42204 0.10827612 0.62532603 0.19236448 -0.49286213 -200.42204 0 1828900 -200.42204 -200.42204 0.084036665 0.042182443 0.18898246 0.020945091 -200.42204 0 1829000 -200.42204 -200.42204 -0.01668278 -0.018426065 -0.021096839 -0.010525435 -200.42204 0 1829100 -200.42204 -200.42204 -0.081534319 -0.05977031 -0.061280304 -0.12355234 -200.42204 0 1829200 -200.42204 -200.42204 -0.0016218996 0.014196734 0.013226709 -0.032289142 -200.42204 0 1829300 -200.42204 -200.42204 0.016895534 0.030535184 0.029628022 -0.0094766037 -200.42204 0 1829400 -200.42204 -200.42204 0.00574344 0.0080703747 0.0097808759 -0.00062093069 -200.42204 0 1829500 -200.42204 -200.42204 0.00010353512 -0.0031544079 -0.0020579717 0.005522985 -200.42204 0 1829600 -200.42204 -200.42204 0.0050308498 0.0067157364 0.0055606439 0.0028161692 -200.42204 0 1829700 -200.42204 -200.42204 0.0024220381 0.0024183492 0.002359343 0.002488422 -200.42204 0 1829800 -200.42204 -200.42204 2.3799014e-07 5.8929044e-07 6.3113453e-07 -5.0645457e-07 -200.42204 0 1829900 -200.42204 -200.42204 -1.6369741e-09 -2.5502445e-09 -8.4943235e-10 -1.5112454e-09 -200.42204 0 1829926 -200.42204 -200.42204 -2.7551804e-09 -2.1181722e-09 -9.3269019e-09 3.1795328e-09 -200.42204 0 Loop time of 13.5767 on 1 procs for 1288 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.421329287 -200.422039919 -200.422039919 Force two-norm initial, final = 0.35098 4.10066e-11 Force max component initial, final = 0.276033 3.78002e-11 Final line search alpha, max atom move = 1 3.78002e-11 Iterations, force evaluations = 1288 2576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.675 | 12.675 | 12.675 | 0.0 | 93.36 Neigh | 0.15074 | 0.15074 | 0.15074 | 0.0 | 1.11 Comm | 0.19408 | 0.19408 | 0.19408 | 0.0 | 1.43 Output | 0.00077963 | 0.00077963 | 0.00077963 | 0.0 | 0.01 Modify | 0.0026987 | 0.0026987 | 0.0026987 | 0.0 | 0.02 Other | | 0.5538 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74666 ave 74666 max 74666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74666 Ave neighs/atom = 643.672 Neighbor list builds = 56 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1829926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1829926 -200.46274 -200.46274 -13.563541 55.458019 -20.357303 -75.791338 -200.46274 0 1830000 -200.46358 -200.46358 0.55787731 1.5545377 1.2728093 -1.1537151 -200.46358 0 1830100 -200.46362 -200.46362 -0.0094486535 -1.9509768 0.017438683 1.9051922 -200.46362 0 1830200 -200.46363 -200.46363 0.85496526 0.91304914 0.57648639 1.0753603 -200.46363 0 1830300 -200.46363 -200.46363 0.1024068 -0.0083156327 0.37295212 -0.057416094 -200.46363 0 1830400 -200.46363 -200.46363 -0.016783096 0.10734888 0.0001676781 -0.15786584 -200.46363 0 1830500 -200.46363 -200.46363 0.029567081 0.029309429 0.011604966 0.047786849 -200.46363 0 1830600 -200.46363 -200.46363 0.0033319053 0.0034386515 0.0044608933 0.002096171 -200.46363 0 1830700 -200.46363 -200.46363 0.0012446072 0.0036223908 -0.0040250082 0.0041364389 -200.46363 0 1830800 -200.46363 -200.46363 0.00037265212 -0.00018623245 -0.00012826459 0.0014324534 -200.46363 0 1830839 -200.46363 -200.46363 -0.0003420636 -0.00011062132 -0.00040673131 -0.00050883819 -200.46363 0 Loop time of 10.3598 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 = -200.462739032 -200.463634454 -200.463634454 Force two-norm initial, final = 0.39391 2.91262e-06 Force max component initial, final = 0.307128 2.06227e-06 Final line search alpha, max atom move = 1 2.06227e-06 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8719 | 8.8719 | 8.8719 | 0.0 | 85.64 Neigh | 0.8597 | 0.8597 | 0.8597 | 0.0 | 8.30 Comm | 0.19802 | 0.19802 | 0.19802 | 0.0 | 1.91 Output | 0.00058675 | 0.00058675 | 0.00058675 | 0.0 | 0.01 Modify | 0.0019379 | 0.0019379 | 0.0019379 | 0.0 | 0.02 Other | | 0.4277 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74730 ave 74730 max 74730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74730 Ave neighs/atom = 644.224 Neighbor list builds = 270 Dangerous builds = 173 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1830839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1830839 -200.50584 -200.50584 -13.991538 58.784071 -22.844403 -77.914284 -200.50584 0 1830900 -200.50675 -200.50675 -2.2929778 -1.5247775 -2.1670208 -3.187135 -200.50675 0 1831000 -200.50681 -200.50681 -1.0046805 0.88369418 -2.1934982 -1.7042374 -200.50681 0 1831100 -200.50681 -200.50681 0.010748816 0.043644431 0.033682301 -0.045080284 -200.50681 0 1831200 -200.50681 -200.50681 -0.05480398 0.31112682 -0.016596703 -0.45894206 -200.50681 0 1831300 -200.50681 -200.50681 0.057054986 0.10744001 0.036150068 0.027574882 -200.50681 0 1831400 -200.50681 -200.50681 -0.0018906486 0.00185095 -0.0033188302 -0.0042040655 -200.50681 0 1831500 -200.50681 -200.50681 -0.0019568887 -0.0087570708 -0.00011591098 0.0030023157 -200.50681 0 1831600 -200.50681 -200.50681 -7.113608e-06 -1.9075322e-06 2.4523903e-06 -2.1885682e-05 -200.50681 0 1831653 -200.50681 -200.50681 1.38142e-07 2.5737489e-07 4.4075496e-07 -2.8370386e-07 -200.50681 0 Loop time of 8.78312 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 = -200.505840505 -200.506813046 -200.506813046 Force two-norm initial, final = 0.410777 4.00273e-09 Force max component initial, final = 0.31569 1.7859e-09 Final line search alpha, max atom move = 1 1.7859e-09 Iterations, force evaluations = 814 1627 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8928 | 7.8928 | 7.8928 | 0.0 | 89.86 Neigh | 0.31019 | 0.31019 | 0.31019 | 0.0 | 3.53 Comm | 0.1903 | 0.1903 | 0.1903 | 0.0 | 2.17 Output | 0.00047898 | 0.00047898 | 0.00047898 | 0.0 | 0.01 Modify | 0.0017362 | 0.0017362 | 0.0017362 | 0.0 | 0.02 Other | | 0.3876 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74730 ave 74730 max 74730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74730 Ave neighs/atom = 644.224 Neighbor list builds = 96 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1831653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1831653 -200.54723 -200.54723 -13.276985 58.262591 -24.082703 -74.010843 -200.54723 0 1831700 -200.54809 -200.54809 0.26177405 3.3866153 -0.89173743 -1.7095557 -200.54809 0 1831800 -200.54813 -200.54813 -0.41240678 -0.91527823 -0.31403435 -0.0079077744 -200.54813 0 1831900 -200.54813 -200.54813 -0.045864805 -0.04225611 -0.04407565 -0.051262656 -200.54813 0 1832000 -200.54813 -200.54813 -0.0094611107 -0.028235061 -0.06231647 0.0621682 -200.54813 0 1832100 -200.54813 -200.54813 0.0057848526 0.0042733528 0.0062401343 0.0068410708 -200.54813 0 1832135 -200.54813 -200.54813 -0.00074527999 -0.00077588416 -0.00071009413 -0.00074986168 -200.54813 0 Loop time of 5.24973 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 = -200.547225544 -200.548129363 -200.548129363 Force two-norm initial, final = 0.398233 7.24769e-06 Force max component initial, final = 0.299833 3.14177e-06 Final line search alpha, max atom move = 1 3.14177e-06 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6872 | 4.6872 | 4.6872 | 0.0 | 89.28 Neigh | 0.23949 | 0.23949 | 0.23949 | 0.0 | 4.56 Comm | 0.10289 | 0.10289 | 0.10289 | 0.0 | 1.96 Output | 0.00029826 | 0.00029826 | 0.00029826 | 0.0 | 0.01 Modify | 0.001024 | 0.001024 | 0.001024 | 0.0 | 0.02 Other | | 0.2188 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74766 ave 74766 max 74766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74766 Ave neighs/atom = 644.534 Neighbor list builds = 79 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 : 1832135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1832135 -200.58304 -200.58304 -11.520404 53.54596 -24.304555 -63.802618 -200.58304 0 1832200 -200.5837 -200.5837 -0.20028959 -0.75631946 0.032654355 0.12279635 -200.5837 0 1832300 -200.58373 -200.58373 -0.047573307 -0.024029899 -0.043503533 -0.07518649 -200.58373 0 1832400 -200.58373 -200.58373 -0.0036391312 -0.017638054 0.048585526 -0.041864865 -200.58373 0 1832500 -200.58373 -200.58373 0.00023487844 -0.0033018279 0.0044079796 -0.00040151642 -200.58373 0 1832536 -200.58373 -200.58373 -0.011529075 -0.01943292 -0.015573221 0.00041891532 -200.58373 0 Loop time of 4.40667 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 = -200.583039318 -200.583729046 -200.583729046 Force two-norm initial, final = 0.355132 0.000105323 Force max component initial, final = 0.258446 7.86823e-05 Final line search alpha, max atom move = 1 7.86823e-05 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9348 | 3.9348 | 3.9348 | 0.0 | 89.29 Neigh | 0.23025 | 0.23025 | 0.23025 | 0.0 | 5.22 Comm | 0.060432 | 0.060432 | 0.060432 | 0.0 | 1.37 Output | 0.00026774 | 0.00026774 | 0.00026774 | 0.0 | 0.01 Modify | 0.00086761 | 0.00086761 | 0.00086761 | 0.0 | 0.02 Other | | 0.1801 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74814 ave 74814 max 74814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74814 Ave neighs/atom = 644.948 Neighbor list builds = 67 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1832536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1832536 -200.60932 -200.60932 -8.3945401 44.713239 -23.288192 -46.608667 -200.60932 0 1832600 -200.6097 -200.6097 1.7880049 0.99214017 0.77869372 3.5931807 -200.6097 0 1832700 -200.60971 -200.60971 -0.012849584 -0.0027022096 -0.029460792 -0.0063857506 -200.60971 0 1832800 -200.60971 -200.60971 -0.029130704 -0.033814774 0.063594174 -0.11717151 -200.60971 0 1832900 -200.60971 -200.60971 -0.0017850642 -0.0063670431 -0.0064975567 0.0075094073 -200.60971 0 1833000 -200.60971 -200.60971 -3.4901308e-05 -0.0024925779 -0.00035635371 0.0027442277 -200.60971 0 1833100 -200.60971 -200.60971 -0.00026686985 -0.0001663267 -1.4828735e-05 -0.00061945411 -200.60971 0 1833200 -200.60971 -200.60971 -5.1793299e-06 -3.6338775e-06 -1.5446479e-06 -1.0359464e-05 -200.60971 0 1833300 -200.60971 -200.60971 5.377799e-07 1.050477e-06 5.5844512e-07 4.4175828e-09 -200.60971 0 1833400 -200.60971 -200.60971 2.6963321e-09 2.7109927e-09 2.0154225e-09 3.362581e-09 -200.60971 0 1833500 -200.60971 -200.60971 -4.6472849e-09 -3.5039401e-09 -1.0896282e-08 4.583674e-10 -200.60971 0 1833579 -200.60971 -200.60971 1.0155142e-09 1.3728351e-09 1.9624706e-09 -2.8876326e-10 -200.60971 0 Loop time of 10.9983 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 = -200.609322813 -200.609710089 -200.609710089 Force two-norm initial, final = 0.280606 1.39929e-11 Force max component initial, final = 0.188778 7.94933e-12 Final line search alpha, max atom move = 1 7.94933e-12 Iterations, force evaluations = 1043 2085 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.114 | 10.114 | 10.114 | 0.0 | 91.96 Neigh | 0.12682 | 0.12682 | 0.12682 | 0.0 | 1.15 Comm | 0.1919 | 0.1919 | 0.1919 | 0.0 | 1.74 Output | 0.00061035 | 0.00061035 | 0.00061035 | 0.0 | 0.01 Modify | 0.010392 | 0.010392 | 0.010392 | 0.0 | 0.09 Other | | 0.5541 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74878 ave 74878 max 74878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74878 Ave neighs/atom = 645.5 Neighbor list builds = 48 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1833579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1833579 -200.62256 -200.62256 -4.258175 31.922256 -20.979198 -23.717582 -200.62256 0 1833600 -200.62266 -200.62266 -1.6793056 -2.0485791 -1.0835596 -1.9057782 -200.62266 0 1833700 -200.62267 -200.62267 -0.79291765 -0.86033513 -1.3710278 -0.14739002 -200.62267 0 1833800 -200.62267 -200.62267 1.0614023 1.0371746 0.92324092 1.2237915 -200.62267 0 1833900 -200.62268 -200.62268 -0.22321023 -0.23376396 -0.45850172 0.022635003 -200.62268 0 1834000 -200.62268 -200.62268 0.14968697 0.082817001 0.14941553 0.21682838 -200.62268 0 1834100 -200.62268 -200.62268 -0.0050219495 -0.0072395387 -0.0071656903 -0.00066061948 -200.62268 0 1834200 -200.62268 -200.62268 -0.0048338195 -0.01419688 0.015092917 -0.015397495 -200.62268 0 1834300 -200.62268 -200.62268 0.013196159 0.0077425384 0.01627434 0.015571599 -200.62268 0 1834301 -200.62268 -200.62268 -0.00074832105 -0.0039942264 0.0028810932 -0.00113183 -200.62268 0 Loop time of 7.57947 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 = -200.622559582 -200.622677176 -200.622677176 Force two-norm initial, final = 0.18316 2.13078e-05 Force max component initial, final = 0.129284 1.61725e-05 Final line search alpha, max atom move = 1 1.61725e-05 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0942 | 7.0942 | 7.0942 | 0.0 | 93.60 Neigh | 0.043826 | 0.043826 | 0.043826 | 0.0 | 0.58 Comm | 0.12001 | 0.12001 | 0.12001 | 0.0 | 1.58 Output | 0.00047016 | 0.00047016 | 0.00047016 | 0.0 | 0.01 Modify | 0.001538 | 0.001538 | 0.001538 | 0.0 | 0.02 Other | | 0.3195 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74906 ave 74906 max 74906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74906 Ave neighs/atom = 645.741 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 : 1834301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1834301 -200.62033 -200.62033 0.74186151 16.318799 -17.849455 3.7562408 -200.62033 0 1834400 -200.62035 -200.62035 0.029684773 0.027533027 0.078084046 -0.016562753 -200.62035 0 1834500 -200.62035 -200.62035 -0.00090466282 -0.0034975455 -0.10767006 0.10845361 -200.62035 0 1834600 -200.62035 -200.62035 -0.0013323764 -0.00070557936 0.0008535487 -0.0041450985 -200.62035 0 1834700 -200.62035 -200.62035 -0.00063366591 -0.0009013264 -0.0010191067 1.9435406e-05 -200.62035 0 1834800 -200.62035 -200.62035 7.2250043e-09 1.4162095e-08 2.3490234e-08 -1.5977316e-08 -200.62035 0 1834900 -200.62035 -200.62035 -3.4465389e-09 1.6558608e-08 -6.9979133e-09 -1.9900312e-08 -200.62035 0 1835000 -200.62035 -200.62035 -2.4652697e-09 1.2454802e-09 -9.1877845e-09 5.4649517e-10 -200.62035 0 1835043 -200.62035 -200.62035 -5.4741511e-11 -3.1059545e-10 2.178122e-10 -7.1441279e-11 -200.62035 0 Loop time of 7.74324 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 = -200.62033096 -200.620351024 -200.620351024 Force two-norm initial, final = 0.0993849 5.9071e-12 Force max component initial, final = 0.0722868 1.36676e-12 Final line search alpha, max atom move = 1 1.36676e-12 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2642 | 7.2642 | 7.2642 | 0.0 | 93.81 Neigh | 0.031976 | 0.031976 | 0.031976 | 0.0 | 0.41 Comm | 0.10469 | 0.10469 | 0.10469 | 0.0 | 1.35 Output | 0.00040913 | 0.00040913 | 0.00040913 | 0.0 | 0.01 Modify | 0.0015271 | 0.0015271 | 0.0015271 | 0.0 | 0.02 Other | | 0.3404 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74902 ave 74902 max 74902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74902 Ave neighs/atom = 645.707 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 : 1835043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1835043 -200.60187 -200.60187 6.1295127 -0.89051124 -13.653196 32.932245 -200.60187 0 1835100 -200.60204 -200.60204 -1.3878262 -1.5208323 -1.7083366 -0.93430962 -200.60204 0 1835200 -200.60205 -200.60205 -0.10020732 0.18491314 -0.62862673 0.14309162 -200.60205 0 1835300 -200.60205 -200.60205 0.00060356925 0.42733449 -0.5132056 0.087681821 -200.60205 0 1835400 -200.60205 -200.60205 -0.33613627 -0.057191456 -0.52568004 -0.42553731 -200.60205 0 1835500 -200.60205 -200.60205 -0.029316881 0.099959665 -0.058760287 -0.12915002 -200.60205 0 1835600 -200.60205 -200.60205 0.062325029 0.092058645 0.053487097 0.041429346 -200.60205 0 1835700 -200.60205 -200.60205 -0.0024027196 -0.0071948678 -0.006083595 0.006070304 -200.60205 0 1835800 -200.60205 -200.60205 0.0021384128 0.0025617062 0.0028539092 0.00099962294 -200.60205 0 1835900 -200.60205 -200.60205 1.5049972e-07 -2.4263704e-06 -4.1834169e-07 3.2962112e-06 -200.60205 0 1836000 -200.60205 -200.60205 1.9508626e-09 -2.3624329e-09 1.0960527e-08 -2.7455063e-09 -200.60205 0 1836100 -200.60205 -200.60205 6.5137951e-10 -2.1505548e-09 2.8592966e-09 1.2453967e-09 -200.60205 0 1836113 -200.60205 -200.60205 7.142339e-11 3.4498948e-09 -1.3545538e-09 -1.8810708e-09 -200.60205 0 Loop time of 11.197 on 1 procs for 1070 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.601866301 -200.602048446 -200.602048446 Force two-norm initial, final = 0.14699 1.81458e-11 Force max component initial, final = 0.13337 1.39725e-11 Final line search alpha, max atom move = 1 1.39725e-11 Iterations, force evaluations = 1070 2140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.462 | 10.462 | 10.462 | 0.0 | 93.43 Neigh | 0.071707 | 0.071707 | 0.071707 | 0.0 | 0.64 Comm | 0.16624 | 0.16624 | 0.16624 | 0.0 | 1.48 Output | 0.00068569 | 0.00068569 | 0.00068569 | 0.0 | 0.01 Modify | 0.0022371 | 0.0022371 | 0.0022371 | 0.0 | 0.02 Other | | 0.4943 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74862 ave 74862 max 74862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74862 Ave neighs/atom = 645.362 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 : 1836113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1836113 -200.56829 -200.56829 10.923826 -18.252914 -9.4710749 60.495466 -200.56829 0 1836200 -200.56885 -200.56885 0.34415098 -0.13656482 -0.021634862 1.1906526 -200.56885 0 1836300 -200.56887 -200.56887 -0.031833655 0.050256049 -0.066469913 -0.079287101 -200.56887 0 1836400 -200.56887 -200.56887 0.01622024 0.0089614994 0.023967909 0.015731312 -200.56887 0 1836500 -200.56887 -200.56887 0.042753754 0.011167839 -0.013166013 0.13025944 -200.56887 0 1836600 -200.56887 -200.56887 0.0087419726 0.01496589 0.0020037838 0.0092562442 -200.56887 0 1836700 -200.56887 -200.56887 0.0033759475 0.0026923882 0.0053496001 0.0020858542 -200.56887 0 1836800 -200.56887 -200.56887 0.0016845442 0.00054469894 0.00062213616 0.0038867976 -200.56887 0 1836900 -200.56887 -200.56887 -3.3307866e-06 0.0014592813 -0.0005089192 -0.00096035442 -200.56887 0 1837000 -200.56887 -200.56887 -1.0202697e-05 -0.00011608522 6.7643874e-06 7.8712742e-05 -200.56887 0 1837100 -200.56887 -200.56887 -2.1995229e-05 1.679994e-05 -1.4045694e-05 -6.8739931e-05 -200.56887 0 1837200 -200.56887 -200.56887 -3.841693e-06 -1.8413972e-06 -1.5506336e-06 -8.1330483e-06 -200.56887 0 1837300 -200.56887 -200.56887 3.9661149e-08 4.4990156e-08 2.6830642e-08 4.7162648e-08 -200.56887 0 1837400 -200.56887 -200.56887 6.1858448e-10 1.3734964e-09 -5.8385992e-10 1.0661169e-09 -200.56887 0 1837500 -200.56887 -200.56887 6.4635167e-10 5.3560363e-11 5.8620988e-10 1.2992848e-09 -200.56887 0 1837583 -200.56887 -200.56887 -4.9446442e-10 -2.0651392e-10 -7.9341261e-10 -4.8346675e-10 -200.56887 0 Loop time of 15.448 on 1 procs for 1470 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.568287542 -200.568868122 -200.568868122 Force two-norm initial, final = 0.263396 4.01594e-12 Force max component initial, final = 0.24501 3.21371e-12 Final line search alpha, max atom move = 1 3.21371e-12 Iterations, force evaluations = 1470 2938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.497 | 14.497 | 14.497 | 0.0 | 93.84 Neigh | 0.15455 | 0.15455 | 0.15455 | 0.0 | 1.00 Comm | 0.23794 | 0.23794 | 0.23794 | 0.0 | 1.54 Output | 0.000844 | 0.000844 | 0.000844 | 0.0 | 0.01 Modify | 0.0030947 | 0.0030947 | 0.0030947 | 0.0 | 0.02 Other | | 0.5549 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74918 ave 74918 max 74918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74918 Ave neighs/atom = 645.845 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1837583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1837583 -200.52234 -200.52234 15.160885 -33.401189 -5.3249325 84.208777 -200.52234 0 1837600 -200.52326 -200.52326 2.734363 1.5407074 4.0977404 2.5646413 -200.52326 0 1837700 -200.5234 -200.5234 -1.0650357 -1.244558 -1.6528604 -0.29768869 -200.5234 0 1837800 -200.52341 -200.52341 -0.21467197 0.41998306 -0.36578717 -0.69821181 -200.52341 0 1837900 -200.52342 -200.52342 -0.050389949 0.15946449 -0.03133654 -0.27929779 -200.52342 0 1838000 -200.52343 -200.52343 -0.037765485 -0.0899909 -0.090098751 0.066793195 -200.52343 0 1838100 -200.52343 -200.52343 0.054542385 0.037445244 0.061391744 0.064790168 -200.52343 0 1838200 -200.52343 -200.52343 -0.0025510459 0.025679379 -0.0010354208 -0.032297096 -200.52343 0 1838300 -200.52343 -200.52343 0.0064632067 0.0050863865 0.0086858861 0.0056173475 -200.52343 0 1838365 -200.52343 -200.52343 -0.00093905833 -0.0013917804 -0.0014320015 6.6068618e-06 -200.52343 0 Loop time of 8.37361 on 1 procs for 782 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.522336758 -200.523426139 -200.523426139 Force two-norm initial, final = 0.373735 1.05379e-05 Force max component initial, final = 0.341083 5.80085e-06 Final line search alpha, max atom move = 1 5.80085e-06 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6242 | 7.6242 | 7.6242 | 0.0 | 91.05 Neigh | 0.22726 | 0.22726 | 0.22726 | 0.0 | 2.71 Comm | 0.15042 | 0.15042 | 0.15042 | 0.0 | 1.80 Output | 0.00050092 | 0.00050092 | 0.00050092 | 0.0 | 0.01 Modify | 0.0016646 | 0.0016646 | 0.0016646 | 0.0 | 0.02 Other | | 0.3695 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74878 ave 74878 max 74878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74878 Ave neighs/atom = 645.5 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 : 1838365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1838365 -200.46779 -200.46779 18.368803 -45.440605 -1.6501644 102.19718 -200.46779 0 1838400 -200.46922 -200.46922 1.8635407 19.596814 -8.2749944 -5.7311974 -200.46922 0 1838500 -200.46932 -200.46932 -2.2938335 -3.711457 -1.596571 -1.5734725 -200.46932 0 1838600 -200.46933 -200.46933 0.40031655 0.37980136 0.51385516 0.30729312 -200.46933 0 1838700 -200.46934 -200.46934 -0.11273694 -0.86945434 0.13944424 0.39179929 -200.46934 0 1838800 -200.46934 -200.46934 -0.075932356 -0.19312923 0.11057821 -0.14524604 -200.46934 0 1838900 -200.46934 -200.46934 -0.042465201 -0.01220078 -0.20392982 0.088734997 -200.46934 0 1839000 -200.46934 -200.46934 -0.016828028 0.039991166 -0.030965123 -0.059510126 -200.46934 0 1839100 -200.46934 -200.46934 0.02460348 -0.0055868591 0.061429409 0.017967889 -200.46934 0 1839200 -200.46934 -200.46934 0.0020774714 0.0031488342 0.0056053421 -0.0025217622 -200.46934 0 1839300 -200.46934 -200.46934 0.0022356847 0.0063151431 -0.0013746106 0.0017665216 -200.46934 0 1839400 -200.46934 -200.46934 0.00048265524 0.00032367078 0.00044792897 0.00067636597 -200.46934 0 1839472 -200.46934 -200.46934 -1.1142884e-06 -7.4885136e-05 6.5336165e-05 6.2061053e-06 -200.46934 0 Loop time of 11.7467 on 1 procs for 1107 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.467791388 -200.469339041 -200.469339041 Force two-norm initial, final = 0.460319 4.3761e-07 Force max component initial, final = 0.414002 3.03497e-07 Final line search alpha, max atom move = 1 3.03497e-07 Iterations, force evaluations = 1107 2214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.854 | 10.854 | 10.854 | 0.0 | 92.40 Neigh | 0.2265 | 0.2265 | 0.2265 | 0.0 | 1.93 Comm | 0.20109 | 0.20109 | 0.20109 | 0.0 | 1.71 Output | 0.00064611 | 0.00064611 | 0.00064611 | 0.0 | 0.01 Modify | 0.0023088 | 0.0023088 | 0.0023088 | 0.0 | 0.02 Other | | 0.4616 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74830 ave 74830 max 74830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74830 Ave neighs/atom = 645.086 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 : 1839472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1839472 -200.40876 -200.40876 20.255035 -52.836732 1.299008 112.30283 -200.40876 0 1839500 -200.41042 -200.41042 1.5481928 -1.4929186 3.328747 2.80875 -200.41042 0 1839600 -200.41058 -200.41058 0.17634294 0.15932589 0.094045662 0.27565728 -200.41058 0 1839700 -200.41058 -200.41058 0.058762626 0.066744182 0.076879562 0.032664135 -200.41058 0 1839800 -200.41058 -200.41058 -0.30591674 -0.15138681 -0.25910129 -0.50726212 -200.41058 0 1839900 -200.41058 -200.41058 -0.00077036987 -0.0042719093 -0.00081944048 0.0027802402 -200.41058 0 1840000 -200.41058 -200.41058 -1.9542543e-05 -9.6378841e-05 -0.00041963543 0.00045738665 -200.41058 0 1840100 -200.41058 -200.41058 -3.7319058e-07 -4.3465784e-06 -5.3274735e-06 8.5544802e-06 -200.41058 0 1840187 -200.41058 -200.41058 -8.3788279e-09 -7.8415614e-09 -7.6221809e-09 -9.6727413e-09 -200.41058 0 Loop time of 7.65289 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 = -200.408759875 -200.410581066 -200.410581066 Force two-norm initial, final = 0.510624 9.69993e-11 Force max component initial, final = 0.455019 3.91829e-11 Final line search alpha, max atom move = 1 3.91829e-11 Iterations, force evaluations = 715 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9734 | 6.9734 | 6.9734 | 0.0 | 91.12 Neigh | 0.19296 | 0.19296 | 0.19296 | 0.0 | 2.52 Comm | 0.15028 | 0.15028 | 0.15028 | 0.0 | 1.96 Output | 0.00045276 | 0.00045276 | 0.00045276 | 0.0 | 0.01 Modify | 0.001528 | 0.001528 | 0.001528 | 0.0 | 0.02 Other | | 0.3343 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74758 ave 74758 max 74758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74758 Ave neighs/atom = 644.466 Neighbor list builds = 61 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 : 1840187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1840187 -200.34913 -200.34913 20.775401 -56.37479 3.1887554 115.51224 -200.34913 0 1840200 -200.35059 -200.35059 -0.60112711 28.005974 -20.377623 -9.4317314 -200.35059 0 1840300 -200.35096 -200.35096 0.1254111 -0.63353676 1.5038148 -0.4940447 -200.35096 0 1840400 -200.351 -200.351 0.022590056 0.0037742687 0.029433427 0.034562472 -200.351 0 1840500 -200.351 -200.351 -0.14272371 -0.076094284 0.076355858 -0.4284327 -200.351 0 1840600 -200.351 -200.351 0.047466449 0.06073893 0.075271578 0.0063888383 -200.351 0 1840700 -200.351 -200.351 -0.0071679504 -0.0096339206 -0.0058448627 -0.0060250678 -200.351 0 1840800 -200.351 -200.351 -0.00011756636 -2.9886945e-05 -0.00013130658 -0.00019150556 -200.351 0 1840863 -200.351 -200.351 7.1622135e-05 -5.4456238e-05 7.624429e-05 0.00019307835 -200.351 0 Loop time of 7.40967 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 = -200.349131087 -200.351001859 -200.351001859 Force two-norm initial, final = 0.528791 8.97532e-07 Force max component initial, final = 0.468113 7.82294e-07 Final line search alpha, max atom move = 1 7.82294e-07 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5929 | 6.5929 | 6.5929 | 0.0 | 88.98 Neigh | 0.33392 | 0.33392 | 0.33392 | 0.0 | 4.51 Comm | 0.12897 | 0.12897 | 0.12897 | 0.0 | 1.74 Output | 0.00042152 | 0.00042152 | 0.00042152 | 0.0 | 0.01 Modify | 0.0095613 | 0.0095613 | 0.0095613 | 0.0 | 0.13 Other | | 0.3439 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74754 ave 74754 max 74754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74754 Ave neighs/atom = 644.431 Neighbor list builds = 116 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 : 1840863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1840863 -200.29227 -200.29227 19.854739 -56.325041 4.3204005 111.56886 -200.29227 0 1840900 -200.29386 -200.29386 -13.947605 0.13992424 -23.436746 -18.545992 -200.29386 0 1841000 -200.29397 -200.29397 -0.17509807 0.07187604 -0.39341966 -0.20375058 -200.29397 0 1841100 -200.29398 -200.29398 0.098795518 0.073828831 0.42502953 -0.20247181 -200.29398 0 1841200 -200.29398 -200.29398 -0.14948435 -0.37389257 -0.14140941 0.066848926 -200.29398 0 1841300 -200.29398 -200.29398 0.0032991649 0.0055723531 0.018745182 -0.01442004 -200.29398 0 1841400 -200.29398 -200.29398 0.0055551519 0.0020863686 0.0091862109 0.0053928763 -200.29398 0 1841500 -200.29398 -200.29398 0.0029205266 0.0067272283 -0.00044375292 0.0024781042 -200.29398 0 1841600 -200.29398 -200.29398 -0.0020195085 -0.00035363492 -0.0025011178 -0.0032037728 -200.29398 0 1841700 -200.29398 -200.29398 -0.00042969213 -0.00098414747 -0.00092199838 0.00061706946 -200.29398 0 1841741 -200.29398 -200.29398 -0.00044163782 0.00010441934 -0.00012981016 -0.0012995226 -200.29398 0 Loop time of 9.37923 on 1 procs for 878 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.29227218 -200.293978899 -200.293978899 Force two-norm initial, final = 0.514215 5.35197e-06 Force max component initial, final = 0.452226 5.26644e-06 Final line search alpha, max atom move = 1 5.26644e-06 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6211 | 8.6211 | 8.6211 | 0.0 | 91.92 Neigh | 0.22926 | 0.22926 | 0.22926 | 0.0 | 2.44 Comm | 0.13799 | 0.13799 | 0.13799 | 0.0 | 1.47 Output | 0.00053334 | 0.00053334 | 0.00053334 | 0.0 | 0.01 Modify | 0.0018539 | 0.0018539 | 0.0018539 | 0.0 | 0.02 Other | | 0.3885 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74914 ave 74914 max 74914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74914 Ave neighs/atom = 645.81 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 : 1841741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1841741 -200.2409 -200.2409 18.18744 -52.337351 4.6243705 102.2753 -200.2409 0 1841800 -200.24221 -200.24221 -2.230489 -1.6954252 -0.85418263 -4.141859 -200.24221 0 1841900 -200.24229 -200.24229 0.57562431 0.8025289 0.83941054 0.084933488 -200.24229 0 1842000 -200.2423 -200.2423 -0.23704701 0.52123413 -0.65632826 -0.57604689 -200.2423 0 1842100 -200.2423 -200.2423 -0.04191196 -0.069501762 -0.11918632 0.062952204 -200.2423 0 1842200 -200.2423 -200.2423 0.017812805 -0.21491956 -0.11379417 0.38215215 -200.2423 0 1842300 -200.2423 -200.2423 -0.23892032 -0.26518064 -0.26658884 -0.18499147 -200.2423 0 1842400 -200.2423 -200.2423 0.053372796 0.027954442 0.014629674 0.11753427 -200.2423 0 1842500 -200.2423 -200.2423 0.012007039 -0.01512382 -0.0005193756 0.051664312 -200.2423 0 1842600 -200.2423 -200.2423 0.0019702916 0.0034773729 0.0050108946 -0.0025773928 -200.2423 0 1842700 -200.2423 -200.2423 0.005632251 0.0086779239 0.0036470628 0.0045717663 -200.2423 0 1842800 -200.2423 -200.2423 0.0014801405 0.0024859504 0.0011513694 0.00080310187 -200.2423 0 1842900 -200.2423 -200.2423 5.3938466e-06 1.2498384e-05 -1.4929759e-06 5.1761316e-06 -200.2423 0 1843000 -200.2423 -200.2423 7.7004308e-08 1.2893656e-06 -1.7991746e-06 7.4082186e-07 -200.2423 0 1843100 -200.2423 -200.2423 -9.7825201e-10 4.150036e-09 -6.7422876e-09 -3.4250439e-10 -200.2423 0 1843123 -200.2423 -200.2423 1.184752e-08 2.5826158e-09 -1.2572002e-08 4.5531948e-08 -200.2423 0 Loop time of 14.7505 on 1 procs for 1382 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.240899921 -200.242301918 -200.242301918 Force two-norm initial, final = 0.472711 1.92701e-10 Force max component initial, final = 0.414638 1.84564e-10 Final line search alpha, max atom move = 1 1.84564e-10 Iterations, force evaluations = 1382 2764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.606 | 13.606 | 13.606 | 0.0 | 92.24 Neigh | 0.36389 | 0.36389 | 0.36389 | 0.0 | 2.47 Comm | 0.23314 | 0.23314 | 0.23314 | 0.0 | 1.58 Output | 0.00084305 | 0.00084305 | 0.00084305 | 0.0 | 0.01 Modify | 0.0028906 | 0.0028906 | 0.0028906 | 0.0 | 0.02 Other | | 0.5434 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74914 ave 74914 max 74914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74914 Ave neighs/atom = 645.81 Neighbor list builds = 120 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 : 1843123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1843123 -200.19712 -200.19712 15.423591 -45.554628 4.3511859 87.474214 -200.19712 0 1843200 -200.19811 -200.19811 -0.73300313 -1.3164022 -0.78875179 -0.093855429 -200.19811 0 1843300 -200.19813 -200.19813 0.068435395 -0.12355774 0.20302643 0.1258375 -200.19813 0 1843400 -200.19814 -200.19814 -0.047808862 0.094380181 -0.38454128 0.14673452 -200.19814 0 1843500 -200.19814 -200.19814 -0.1202244 -0.48475825 0.11998917 0.0040958808 -200.19814 0 1843600 -200.19814 -200.19814 -0.026683617 -0.037213122 -0.021705105 -0.021132625 -200.19814 0 1843700 -200.19814 -200.19814 -0.014859975 -0.01364322 -0.014328998 -0.016607707 -200.19814 0 1843800 -200.19814 -200.19814 -0.028124821 -0.039919578 -0.029354645 -0.015100241 -200.19814 0 1843900 -200.19814 -200.19814 -0.0032741347 -0.0022908767 -0.0090322284 0.0015007009 -200.19814 0 1844000 -200.19814 -200.19814 -0.00049422205 -0.00093995816 0.00025108446 -0.00079379244 -200.19814 0 1844100 -200.19814 -200.19814 -0.00042242139 -0.00015949647 0.0014628191 -0.0025705868 -200.19814 0 1844200 -200.19814 -200.19814 -0.001175209 -0.001549369 0.0005564232 -0.0025326811 -200.19814 0 1844211 -200.19814 -200.19814 -0.0015423206 -0.0020877107 -0.0085654943 0.0060262432 -200.19814 0 Loop time of 11.5659 on 1 procs for 1088 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.197119999 -200.198136568 -200.198136568 Force two-norm initial, final = 0.40588 4.63686e-05 Force max component initial, final = 0.354699 3.47346e-05 Final line search alpha, max atom move = 1 3.47346e-05 Iterations, force evaluations = 1088 2176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.619 | 10.619 | 10.619 | 0.0 | 91.81 Neigh | 0.29447 | 0.29447 | 0.29447 | 0.0 | 2.55 Comm | 0.2095 | 0.2095 | 0.2095 | 0.0 | 1.81 Output | 0.00068974 | 0.00068974 | 0.00068974 | 0.0 | 0.01 Modify | 0.0022371 | 0.0022371 | 0.0022371 | 0.0 | 0.02 Other | | 0.4402 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74834 ave 74834 max 74834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74834 Ave neighs/atom = 645.121 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 : 1844211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1844211 -200.16247 -200.16247 12.353322 -36.395126 3.9039042 69.551189 -200.16247 0 1844300 -200.16309 -200.16309 0.58372563 0.74131089 2.1550374 -1.1451714 -200.16309 0 1844400 -200.16311 -200.16311 -0.073859022 -0.14250441 0.035336654 -0.11440931 -200.16311 0 1844500 -200.16311 -200.16311 0.050444427 0.068583186 0.013898907 0.068851189 -200.16311 0 1844600 -200.16311 -200.16311 -0.021086455 -0.08051924 0.046566706 -0.029306832 -200.16311 0 1844700 -200.16311 -200.16311 -0.030321922 -0.008280348 -0.04508653 -0.037598887 -200.16311 0 1844800 -200.16311 -200.16311 -0.03496211 -0.024159191 -0.039480993 -0.041246146 -200.16311 0 1844900 -200.16311 -200.16311 0.019426041 0.019721869 0.02361728 0.014938976 -200.16311 0 1845000 -200.16311 -200.16311 0.0068161984 0.009503565 0.016904162 -0.0059591318 -200.16311 0 1845100 -200.16311 -200.16311 0.0087173963 0.0058141168 0.0025264695 0.017811603 -200.16311 0 1845200 -200.16311 -200.16311 0.0071706589 0.0040817457 0.0047312887 0.012698942 -200.16311 0 1845226 -200.16311 -200.16311 -0.0099408575 -0.0049906583 -0.008848544 -0.01598337 -200.16311 0 Loop time of 10.7481 on 1 procs for 1015 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.162467727 -200.163106918 -200.163106918 Force two-norm initial, final = 0.323146 7.72365e-05 Force max component initial, final = 0.282067 6.48144e-05 Final line search alpha, max atom move = 1 6.48144e-05 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9713 | 9.9713 | 9.9713 | 0.0 | 92.77 Neigh | 0.16438 | 0.16438 | 0.16438 | 0.0 | 1.53 Comm | 0.18982 | 0.18982 | 0.18982 | 0.0 | 1.77 Output | 0.00060081 | 0.00060081 | 0.00060081 | 0.0 | 0.01 Modify | 0.010341 | 0.010341 | 0.010341 | 0.0 | 0.10 Other | | 0.4117 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74806 ave 74806 max 74806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74806 Ave neighs/atom = 644.879 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 : 1845226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1845226 -200.13804 -200.13804 8.4071057 -26.061047 2.4760009 48.806363 -200.13804 0 1845300 -200.13833 -200.13833 -0.88441982 -0.24874909 -3.9509661 1.5464557 -200.13833 0 1845400 -200.13836 -200.13836 0.20968473 0.035456125 0.10890639 0.48469168 -200.13836 0 1845500 -200.13836 -200.13836 -0.09685601 0.12833095 -0.17647606 -0.24242292 -200.13836 0 1845600 -200.13836 -200.13836 -0.023567405 -0.059704399 -0.0042896169 -0.0067082001 -200.13836 0 1845700 -200.13836 -200.13836 0.02303102 0.0087479598 0.096755794 -0.036410694 -200.13836 0 1845800 -200.13836 -200.13836 -0.0043269072 -0.0029875038 -0.0076605667 -0.0023326511 -200.13836 0 1845900 -200.13836 -200.13836 0.0075846036 0.0078002034 0.01030342 0.0046501869 -200.13836 0 1846000 -200.13836 -200.13836 -0.00042174794 -0.00032894228 -0.0012435258 0.00030722429 -200.13836 0 1846090 -200.13836 -200.13836 0.00028813791 7.2457592e-05 8.4225696e-05 0.00070773045 -200.13836 0 Loop time of 9.23522 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 = -200.138038348 -200.138357606 -200.138357606 Force two-norm initial, final = 0.227758 3.31369e-06 Force max component initial, final = 0.19796 2.87038e-06 Final line search alpha, max atom move = 1 2.87038e-06 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4668 | 8.4668 | 8.4668 | 0.0 | 91.68 Neigh | 0.20508 | 0.20508 | 0.20508 | 0.0 | 2.22 Comm | 0.20072 | 0.20072 | 0.20072 | 0.0 | 2.17 Output | 0.00047088 | 0.00047088 | 0.00047088 | 0.0 | 0.01 Modify | 0.0018089 | 0.0018089 | 0.0018089 | 0.0 | 0.02 Other | | 0.3604 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9574 ave 9574 max 9574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74782 ave 74782 max 74782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74782 Ave neighs/atom = 644.672 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1846090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1846090 -200.12451 -200.12451 4.7121006 -14.540624 1.5045807 27.172345 -200.12451 0 1846100 -200.12459 -200.12459 -1.145784 -1.1037718 -0.2545756 -2.0790045 -200.12459 0 1846200 -200.12461 -200.12461 0.095047332 0.058441299 0.11155865 0.11514205 -200.12461 0 1846300 -200.12461 -200.12461 0.011526503 -0.018100287 -0.060631349 0.11331114 -200.12461 0 1846400 -200.12461 -200.12461 0.013893109 0.022355007 0.024868814 -0.0055444945 -200.12461 0 1846500 -200.12461 -200.12461 0.0016228666 0.0014669635 -0.00081960848 0.0042212446 -200.12461 0 1846600 -200.12461 -200.12461 -0.0011939101 -0.0029641964 -0.0018287516 0.0012112176 -200.12461 0 1846700 -200.12461 -200.12461 -0.00084358753 -0.00029792394 0.0035027723 -0.0057356109 -200.12461 0 1846800 -200.12461 -200.12461 2.3211153e-05 -6.8286135e-05 -8.209093e-05 0.00022001052 -200.12461 0 1846900 -200.12461 -200.12461 -1.7163921e-06 1.123729e-06 -5.6478389e-06 -6.250665e-07 -200.12461 0 1847000 -200.12461 -200.12461 1.5572535e-09 2.9423798e-09 7.0569701e-10 1.0236838e-09 -200.12461 0 1847007 -200.12461 -200.12461 -6.619613e-08 -2.4744213e-08 -1.2145753e-07 -5.2386651e-08 -200.12461 0 Loop time of 9.63803 on 1 procs for 917 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.124510325 -200.124612323 -200.124612323 Force two-norm initial, final = 0.126939 5.57415e-10 Force max component initial, final = 0.110222 4.92691e-10 Final line search alpha, max atom move = 1 4.92691e-10 Iterations, force evaluations = 917 1833 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9488 | 8.9488 | 8.9488 | 0.0 | 92.85 Neigh | 0.079171 | 0.079171 | 0.079171 | 0.0 | 0.82 Comm | 0.17141 | 0.17141 | 0.17141 | 0.0 | 1.78 Output | 0.00059891 | 0.00059891 | 0.00059891 | 0.0 | 0.01 Modify | 0.0019193 | 0.0019193 | 0.0019193 | 0.0 | 0.02 Other | | 0.4361 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9574 ave 9574 max 9574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74790 ave 74790 max 74790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74790 Ave neighs/atom = 644.741 Neighbor list builds = 28 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1847007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1847007 -200.12225 -200.12225 0.77104341 -2.7039743 0.40786522 4.6092393 -200.12225 0 1847100 -200.12226 -200.12226 -0.10662033 -0.097444925 -0.12217498 -0.10024109 -200.12226 0 1847200 -200.12226 -200.12226 -0.13840751 0.003179195 -0.22900693 -0.18939478 -200.12226 0 1847300 -200.12226 -200.12226 0.038810194 0.063268323 0.028615952 0.024546308 -200.12226 0 1847400 -200.12226 -200.12226 0.0041780912 0.0088316333 0.0045813991 -0.00087875876 -200.12226 0 1847500 -200.12226 -200.12226 0.0010381285 0.0081985261 0.0017060848 -0.0067902255 -200.12226 0 1847600 -200.12226 -200.12226 0.00039471241 -0.0012706296 0.00037117126 0.0020835956 -200.12226 0 1847700 -200.12226 -200.12226 -0.0036562176 -0.0026329453 -0.0024609976 -0.00587471 -200.12226 0 1847800 -200.12226 -200.12226 2.0132183e-06 1.5050449e-05 2.2643585e-05 -3.165438e-05 -200.12226 0 1847809 -200.12226 -200.12226 5.9246709e-07 9.3430152e-07 1.9982077e-07 6.4327897e-07 -200.12226 0 Loop time of 8.36858 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 = linesearch alpha is zero Energy initial, next-to-last, final = -200.122247648 -200.122255606 -200.122255606 Force two-norm initial, final = 0.022545 1.38749e-08 Force max component initial, final = 0.0186978 3.79016e-09 Final line search alpha, max atom move = 0.5 1.89508e-09 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8986 | 7.8986 | 7.8986 | 0.0 | 94.38 Neigh | 0.0038791 | 0.0038791 | 0.0038791 | 0.0 | 0.05 Comm | 0.18828 | 0.18828 | 0.18828 | 0.0 | 2.25 Output | 0.00050426 | 0.00050426 | 0.00050426 | 0.0 | 0.01 Modify | 0.0016673 | 0.0016673 | 0.0016673 | 0.0 | 0.02 Other | | 0.2757 | | | 3.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74794 ave 74794 max 74794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74794 Ave neighs/atom = 644.776 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 : 1847809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1847809 -200.1313 -200.1313 -3.0664318 9.5318112 -0.86190569 -17.869201 -200.1313 0 1847900 -200.13135 -200.13135 0.25870549 -0.17735587 0.62187917 0.33159316 -200.13135 0 1848000 -200.13135 -200.13135 0.11604956 0.038111792 0.2259254 0.08411149 -200.13135 0 1848100 -200.13135 -200.13135 0.052203391 0.052296477 0.12625359 -0.021939897 -200.13135 0 1848200 -200.13135 -200.13135 0.0011229298 -0.0018023691 -0.0022325096 0.007403668 -200.13135 0 1848300 -200.13135 -200.13135 -0.04020394 -0.045232588 -0.051485246 -0.023893985 -200.13135 0 1848400 -200.13135 -200.13135 0.013029624 0.014959087 0.026117174 -0.0019873903 -200.13135 0 1848500 -200.13135 -200.13135 0.012655575 0.015274875 0.016258691 0.0064331573 -200.13135 0 1848600 -200.13135 -200.13135 0.00099144637 0.0015351309 0.00062706079 0.00081214741 -200.13135 0 1848700 -200.13135 -200.13135 -0.0003293394 -0.00046638949 -0.00016810138 -0.00035352733 -200.13135 0 1848800 -200.13135 -200.13135 4.2650759e-05 -5.857681e-05 0.00011719195 6.9337132e-05 -200.13135 0 1848900 -200.13135 -200.13135 2.8569203e-06 2.4365747e-06 3.1403294e-06 2.9938568e-06 -200.13135 0 1848928 -200.13135 -200.13135 -6.38708e-09 2.6728998e-08 9.8868937e-09 -5.5777132e-08 -200.13135 0 Loop time of 11.6954 on 1 procs for 1119 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.131304176 -200.131351137 -200.131351137 Force two-norm initial, final = 0.0834661 3.28381e-09 Force max component initial, final = 0.0724888 6.32901e-10 Final line search alpha, max atom move = 0.5 3.1645e-10 Iterations, force evaluations = 1119 2238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.062 | 11.062 | 11.062 | 0.0 | 94.59 Neigh | 0.027132 | 0.027132 | 0.027132 | 0.0 | 0.23 Comm | 0.1709 | 0.1709 | 0.1709 | 0.0 | 1.46 Output | 0.0088196 | 0.0088196 | 0.0088196 | 0.0 | 0.08 Modify | 0.0022769 | 0.0022769 | 0.0022769 | 0.0 | 0.02 Other | | 0.4238 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74774 ave 74774 max 74774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74774 Ave neighs/atom = 644.603 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1848928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1848928 -200.15144 -200.15144 -7.0442112 20.861773 -2.0136639 -39.980743 -200.15144 0 1849000 -200.15165 -200.15165 -0.60242763 -1.1112122 -0.1625643 -0.53350634 -200.15165 0 1849100 -200.15166 -200.15166 0.065297248 0.43261858 -0.10602796 -0.13069888 -200.15166 0 1849200 -200.15166 -200.15166 -0.18330332 -0.25654537 0.02932687 -0.32269146 -200.15166 0 1849300 -200.15166 -200.15166 -0.041310253 -0.053688643 -0.029473464 -0.040768653 -200.15166 0 1849400 -200.15166 -200.15166 -0.02560131 0.0027485485 0.011801951 -0.091354429 -200.15166 0 1849500 -200.15166 -200.15166 -0.0061657367 -0.031068275 -0.026666748 0.039237814 -200.15166 0 1849600 -200.15166 -200.15166 0.0067048568 0.01314109 0.022100253 -0.015126773 -200.15166 0 1849700 -200.15166 -200.15166 0.025638282 0.016842747 0.011855878 0.048216221 -200.15166 0 1849800 -200.15166 -200.15166 0.00042665656 0.0010397684 0.00074662298 -0.00050642173 -200.15166 0 1849900 -200.15166 -200.15166 -0.00046410306 1.4182957e-05 -0.00026760484 -0.0011388873 -200.15166 0 1850000 -200.15166 -200.15166 2.9536805e-05 2.5917658e-05 3.3214563e-05 2.9478193e-05 -200.15166 0 1850100 -200.15166 -200.15166 -9.9191156e-09 1.2532542e-08 2.5517437e-09 -4.4841632e-08 -200.15166 0 1850200 -200.15166 -200.15166 2.6092217e-08 -5.8478902e-09 4.6280631e-08 3.784391e-08 -200.15166 0 1850300 -200.15166 -200.15166 9.7183177e-10 -5.9780309e-10 4.565972e-09 -1.0526736e-09 -200.15166 0 1850370 -200.15166 -200.15166 -1.8431469e-10 -8.4780475e-11 -2.4839734e-10 -2.1976625e-10 -200.15166 0 Loop time of 15.1841 on 1 procs for 1442 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.151443693 -200.151658168 -200.151658168 Force two-norm initial, final = 0.185599 1.66912e-12 Force max component initial, final = 0.162182 1.00758e-12 Final line search alpha, max atom move = 1 1.00758e-12 Iterations, force evaluations = 1442 2884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.107 | 14.107 | 14.107 | 0.0 | 92.90 Neigh | 0.16222 | 0.16222 | 0.16222 | 0.0 | 1.07 Comm | 0.25821 | 0.25821 | 0.25821 | 0.0 | 1.70 Output | 0.00080681 | 0.00080681 | 0.00080681 | 0.0 | 0.01 Modify | 0.0029533 | 0.0029533 | 0.0029533 | 0.0 | 0.02 Other | | 0.6533 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74814 ave 74814 max 74814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74814 Ave neighs/atom = 644.948 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 : 1850370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1850370 -200.18211 -200.18211 -10.169948 31.806515 -2.9906644 -59.325694 -200.18211 0 1850400 -200.18255 -200.18255 1.8251998 -1.0211621 4.7645179 1.7322436 -200.18255 0 1850500 -200.18259 -200.18259 1.2466378 2.0137439 0.79412984 0.93203964 -200.18259 0 1850600 -200.18259 -200.18259 -0.021853227 0.18690467 0.032896203 -0.28536056 -200.18259 0 1850700 -200.18259 -200.18259 0.19979552 0.22329346 0.26407781 0.11201528 -200.18259 0 1850800 -200.18259 -200.18259 -0.00094689112 0.071886123 0.029943463 -0.10467026 -200.18259 0 1850900 -200.18259 -200.18259 -0.0016970068 0.022226443 0.0070103512 -0.034327815 -200.18259 0 1851000 -200.18259 -200.18259 -0.0049148336 0.0078082148 0.011332219 -0.033884934 -200.18259 0 1851100 -200.18259 -200.18259 -0.001319151 -0.00076793141 0.00021543104 -0.0034049526 -200.18259 0 1851200 -200.18259 -200.18259 0.00022375158 0.00085434079 0.00038971124 -0.00057279728 -200.18259 0 1851300 -200.18259 -200.18259 0.00036303284 0.00040237855 0.00029728661 0.00038943337 -200.18259 0 1851400 -200.18259 -200.18259 0.00046525894 -0.00050746278 0.00013000485 0.0017732347 -200.18259 0 1851500 -200.18259 -200.18259 3.2237003e-05 -5.5249699e-05 0.00011817814 3.3782568e-05 -200.18259 0 1851560 -200.18259 -200.18259 -4.3369893e-08 -8.7203104e-08 -1.5439141e-09 -4.1362661e-08 -200.18259 0 Loop time of 12.6272 on 1 procs for 1190 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.182106639 -200.182591819 -200.182591819 Force two-norm initial, final = 0.277061 1.04649e-09 Force max component initial, final = 0.240635 3.5362e-10 Final line search alpha, max atom move = 0.5 1.7681e-10 Iterations, force evaluations = 1190 2380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.655 | 11.655 | 11.655 | 0.0 | 92.30 Neigh | 0.25828 | 0.25828 | 0.25828 | 0.0 | 2.05 Comm | 0.19381 | 0.19381 | 0.19381 | 0.0 | 1.53 Output | 0.00070143 | 0.00070143 | 0.00070143 | 0.0 | 0.01 Modify | 0.0023792 | 0.0023792 | 0.0023792 | 0.0 | 0.02 Other | | 0.5174 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74798 ave 74798 max 74798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74798 Ave neighs/atom = 644.81 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 : 1851560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1851560 -200.22237 -200.22237 -14.082241 39.96548 -4.1585036 -78.053699 -200.22237 0 1851600 -200.22313 -200.22313 0.28949496 0.6114853 0.78408233 -0.52708274 -200.22313 0 1851700 -200.2232 -200.2232 0.54780057 0.94734601 0.71151122 -0.015455526 -200.2232 0 1851800 -200.2232 -200.2232 0.5803866 0.40328968 0.58185965 0.75601047 -200.2232 0 1851900 -200.22321 -200.22321 -0.43214145 -0.34193791 -0.3685134 -0.58597304 -200.22321 0 1852000 -200.22321 -200.22321 0.17842786 0.17631271 0.28197628 0.076994589 -200.22321 0 1852100 -200.22321 -200.22321 -0.040714213 -0.063856395 0.075027625 -0.13331387 -200.22321 0 1852200 -200.22321 -200.22321 -0.032228494 -0.021975337 -0.11035284 0.035642699 -200.22321 0 1852300 -200.22321 -200.22321 -0.0068177718 -0.0091079963 -0.0083856347 -0.0029596843 -200.22321 0 1852400 -200.22321 -200.22321 -0.024738569 -0.0047541516 -0.0074538555 -0.0620077 -200.22321 0 1852470 -200.22321 -200.22321 -0.00052753183 0.0012477328 0.0019409513 -0.0047712796 -200.22321 0 Loop time of 9.81475 on 1 procs for 910 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.222370563 -200.223206587 -200.223206587 Force two-norm initial, final = 0.360932 2.35271e-05 Force max component initial, final = 0.316567 1.93534e-05 Final line search alpha, max atom move = 1 1.93534e-05 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9114 | 8.9114 | 8.9114 | 0.0 | 90.80 Neigh | 0.35035 | 0.35035 | 0.35035 | 0.0 | 3.57 Comm | 0.16066 | 0.16066 | 0.16066 | 0.0 | 1.64 Output | 0.00053024 | 0.00053024 | 0.00053024 | 0.0 | 0.01 Modify | 0.0018342 | 0.0018342 | 0.0018342 | 0.0 | 0.02 Other | | 0.3899 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74862 ave 74862 max 74862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74862 Ave neighs/atom = 645.362 Neighbor list builds = 109 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 : 1852470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1852470 -200.27086 -200.27086 -16.280052 47.806512 -4.1552166 -92.491451 -200.27086 0 1852500 -200.27193 -200.27193 -10.084083 -3.9129034 -17.729844 -8.6095011 -200.27193 0 1852600 -200.27205 -200.27205 0.96968404 0.15155377 1.564082 1.1934163 -200.27205 0 1852700 -200.27207 -200.27207 0.23187074 -0.03718943 0.25385035 0.47895128 -200.27207 0 1852800 -200.27207 -200.27207 -0.072291951 -0.2861119 -0.11782703 0.18706308 -200.27207 0 1852900 -200.27207 -200.27207 -0.039090228 -0.026369471 0.024215808 -0.11511702 -200.27207 0 1853000 -200.27207 -200.27207 -0.00080232654 0.033607198 0.0065551853 -0.042569363 -200.27207 0 1853100 -200.27207 -200.27207 -0.0051592324 0.00011211611 0.0013656512 -0.016955464 -200.27207 0 1853200 -200.27207 -200.27207 0.00028669262 -0.0011123445 -0.0011037178 0.0030761402 -200.27207 0 1853300 -200.27207 -200.27207 5.0638744e-07 -3.9392128e-07 1.1458339e-06 7.6724971e-07 -200.27207 0 1853400 -200.27207 -200.27207 2.1366996e-07 6.0350929e-08 2.8275152e-07 2.9790744e-07 -200.27207 0 1853500 -200.27207 -200.27207 -2.4442096e-12 2.0137125e-10 -3.783727e-10 1.6966882e-10 -200.27207 0 1853505 -200.27207 -200.27207 -1.6235031e-10 2.7482608e-10 -1.218855e-10 -6.399915e-10 -200.27207 0 Loop time of 11.1746 on 1 procs for 1035 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.270863911 -200.272066996 -200.272066996 Force two-norm initial, final = 0.428401 2.96424e-12 Force max component initial, final = 0.375068 2.59564e-12 Final line search alpha, max atom move = 1 2.59564e-12 Iterations, force evaluations = 1035 2070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.101 | 10.101 | 10.101 | 0.0 | 90.39 Neigh | 0.40469 | 0.40469 | 0.40469 | 0.0 | 3.62 Comm | 0.18439 | 0.18439 | 0.18439 | 0.0 | 1.65 Output | 0.00069928 | 0.00069928 | 0.00069928 | 0.0 | 0.01 Modify | 0.0021305 | 0.0021305 | 0.0021305 | 0.0 | 0.02 Other | | 0.482 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74886 ave 74886 max 74886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74886 Ave neighs/atom = 645.569 Neighbor list builds = 129 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 : 1853505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1853505 -200.32571 -200.32571 -18.418012 52.32407 -4.4006227 -103.17748 -200.32571 0 1853600 -200.32723 -200.32723 0.42630158 0.053510157 0.60482687 0.62056772 -200.32723 0 1853700 -200.32724 -200.32724 0.11137292 0.19062797 0.06027207 0.083218727 -200.32724 0 1853800 -200.32724 -200.32724 -0.24992855 -0.22959915 -0.095308518 -0.42487799 -200.32724 0 1853900 -200.32724 -200.32724 0.0052310417 -0.015698612 0.015441109 0.015950628 -200.32724 0 1854000 -200.32724 -200.32724 0.039473484 0.041795155 0.040480958 0.03614434 -200.32724 0 1854100 -200.32724 -200.32724 0.013311812 0.0068032288 0.01192465 0.021207557 -200.32724 0 1854200 -200.32724 -200.32724 -0.0089699388 -0.011927405 -0.013438552 -0.0015438589 -200.32724 0 1854300 -200.32724 -200.32724 0.00068010356 0.0005751714 0.00091395081 0.00055118848 -200.32724 0 1854400 -200.32724 -200.32724 0.0001664621 0.0046562788 -0.0033526161 -0.00080427641 -200.32724 0 1854500 -200.32724 -200.32724 -4.7478922e-05 -7.7255826e-05 -9.8936132e-05 3.375519e-05 -200.32724 0 1854600 -200.32724 -200.32724 9.5979338e-08 -6.2177337e-07 7.9220608e-07 1.175053e-07 -200.32724 0 1854700 -200.32724 -200.32724 6.556599e-09 6.6360654e-09 1.0144839e-09 1.2019248e-08 -200.32724 0 1854800 -200.32724 -200.32724 3.6782801e-09 6.4944007e-09 5.7246187e-09 -1.1841793e-09 -200.32724 0 1854894 -200.32724 -200.32724 3.6019126e-09 2.3415742e-09 2.0600192e-09 6.4041444e-09 -200.32724 0 Loop time of 14.6409 on 1 procs for 1389 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.32570809 -200.327239692 -200.327239692 Force two-norm initial, final = 0.476018 3.26423e-11 Force max component initial, final = 0.418327 2.59696e-11 Final line search alpha, max atom move = 1 2.59696e-11 Iterations, force evaluations = 1389 2778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.493 | 13.493 | 13.493 | 0.0 | 92.16 Neigh | 0.18906 | 0.18906 | 0.18906 | 0.0 | 1.29 Comm | 0.25432 | 0.25432 | 0.25432 | 0.0 | 1.74 Output | 0.00080228 | 0.00080228 | 0.00080228 | 0.0 | 0.01 Modify | 0.0028613 | 0.0028613 | 0.0028613 | 0.0 | 0.02 Other | | 0.7007 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74738 ave 74738 max 74738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74738 Ave neighs/atom = 644.293 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 : 1854894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1854894 -200.38442 -200.38442 -19.499108 53.977624 -3.4052116 -109.06974 -200.38442 0 1854900 -200.38555 -200.38555 -13.828817 -21.258242 -9.1682472 -11.059963 -200.38555 0 1855000 -200.38615 -200.38615 0.83822775 -1.2242733 -0.3224112 4.0613678 -200.38615 0 1855100 -200.38616 -200.38616 0.37880738 0.5805424 0.22829406 0.32758567 -200.38616 0 1855200 -200.38617 -200.38617 0.64279315 1.4627417 0.56866579 -0.10302801 -200.38617 0 1855300 -200.38617 -200.38617 0.26888156 0.22689532 0.98098165 -0.40123231 -200.38617 0 1855400 -200.38617 -200.38617 0.036588556 0.024393152 0.028453233 0.056919285 -200.38617 0 1855500 -200.38617 -200.38617 -0.0010677114 0.0020080172 -0.0070114432 0.0018002918 -200.38617 0 1855600 -200.38617 -200.38617 0.001832457 0.0015929513 0.0016738074 0.0022306121 -200.38617 0 1855700 -200.38617 -200.38617 5.8909487e-07 -1.2467144e-06 -3.3150735e-08 3.0471498e-06 -200.38617 0 1855800 -200.38617 -200.38617 -8.9368886e-09 -3.4924363e-08 3.4381514e-08 -2.6267817e-08 -200.38617 0 1855855 -200.38617 -200.38617 -2.3768034e-08 -3.9116549e-08 2.1157014e-09 -3.4303256e-08 -200.38617 0 Loop time of 10.4647 on 1 procs for 961 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.384422286 -200.386174325 -200.386174325 Force two-norm initial, final = 0.500626 2.24695e-10 Force max component initial, final = 0.44213 1.58485e-10 Final line search alpha, max atom move = 1 1.58485e-10 Iterations, force evaluations = 961 1921 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3904 | 9.3904 | 9.3904 | 0.0 | 89.73 Neigh | 0.46732 | 0.46732 | 0.46732 | 0.0 | 4.47 Comm | 0.19853 | 0.19853 | 0.19853 | 0.0 | 1.90 Output | 0.00061584 | 0.00061584 | 0.00061584 | 0.0 | 0.01 Modify | 0.010242 | 0.010242 | 0.010242 | 0.0 | 0.10 Other | | 0.3977 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9574 ave 9574 max 9574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74758 ave 74758 max 74758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74758 Ave neighs/atom = 644.466 Neighbor list builds = 158 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1855855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1855855 -200.44393 -200.44393 -19.525963 52.072422 -1.9425196 -108.70779 -200.44393 0 1855900 -200.44563 -200.44563 0.58786204 1.0315807 1.0947876 -0.36278216 -200.44563 0 1856000 -200.44572 -200.44572 -0.07394134 -0.18364439 -0.074243986 0.036064358 -200.44572 0 1856100 -200.44572 -200.44572 -0.058270758 -0.15781189 0.03631218 -0.053312567 -200.44572 0 1856200 -200.44572 -200.44572 0.026200361 0.073121242 0.0086746517 -0.0031948125 -200.44572 0 1856300 -200.44572 -200.44572 -4.8796798e-05 -0.00013317997 -3.384678e-05 2.0636356e-05 -200.44572 0 1856400 -200.44572 -200.44572 -2.3474758e-08 1.8277076e-09 -2.9294763e-10 -7.1959033e-08 -200.44572 0 1856500 -200.44572 -200.44572 -7.5743391e-09 1.6313538e-08 -9.8302395e-09 -2.9206316e-08 -200.44572 0 1856534 -200.44572 -200.44572 1.1235645e-08 6.5149051e-09 1.318637e-08 1.400566e-08 -200.44572 0 Loop time of 7.32155 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 = -200.443932174 -200.445722715 -200.445722715 Force two-norm initial, final = 0.495862 8.45319e-11 Force max component initial, final = 0.440574 5.67743e-11 Final line search alpha, max atom move = 1 5.67743e-11 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6505 | 6.6505 | 6.6505 | 0.0 | 90.84 Neigh | 0.2418 | 0.2418 | 0.2418 | 0.0 | 3.30 Comm | 0.11558 | 0.11558 | 0.11558 | 0.0 | 1.58 Output | 0.00042105 | 0.00042105 | 0.00042105 | 0.0 | 0.01 Modify | 0.0014179 | 0.0014179 | 0.0014179 | 0.0 | 0.02 Other | | 0.3118 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9563 ave 9563 max 9563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74766 ave 74766 max 74766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74766 Ave neighs/atom = 644.534 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 : 1856534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1856534 -200.50059 -200.50059 -18.302299 46.592462 0.50451623 -102.00387 -200.50059 0 1856600 -200.50214 -200.50214 -0.76886796 -1.4553041 -3.0487368 2.197437 -200.50214 0 1856700 -200.5022 -200.5022 0.31266443 0.32983127 0.47768287 0.13047914 -200.5022 0 1856800 -200.5022 -200.5022 0.32791257 0.10383977 0.21914077 0.66075718 -200.5022 0 1856900 -200.5022 -200.5022 -0.22328725 -0.48623799 1.6572213 -1.840845 -200.5022 0 1857000 -200.5022 -200.5022 0.072240755 0.1081915 0.03914764 0.069383123 -200.5022 0 1857100 -200.5022 -200.5022 -0.055391118 -0.10221912 -0.021545921 -0.042408309 -200.5022 0 1857200 -200.5022 -200.5022 -0.0012531818 -0.0030734353 -0.021830624 0.021144514 -200.5022 0 1857300 -200.5022 -200.5022 0.00020722234 0.00035593227 6.5408496e-05 0.00020032626 -200.5022 0 1857400 -200.5022 -200.5022 -0.00032819485 -0.00018153315 -0.0004103835 -0.00039266789 -200.5022 0 1857401 -200.5022 -200.5022 -3.9016467e-05 -0.00018542158 0.00050428036 -0.00043590818 -200.5022 0 Loop time of 9.25185 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 = -200.500587308 -200.502204723 -200.502204723 Force two-norm initial, final = 0.461421 2.82704e-06 Force max component initial, final = 0.413322 2.04314e-06 Final line search alpha, max atom move = 1 2.04314e-06 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4822 | 8.4822 | 8.4822 | 0.0 | 91.68 Neigh | 0.24196 | 0.24196 | 0.24196 | 0.0 | 2.62 Comm | 0.13108 | 0.13108 | 0.13108 | 0.0 | 1.42 Output | 0.00056601 | 0.00056601 | 0.00056601 | 0.0 | 0.01 Modify | 0.0018804 | 0.0018804 | 0.0018804 | 0.0 | 0.02 Other | | 0.3942 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74814 ave 74814 max 74814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74814 Ave neighs/atom = 644.948 Neighbor list builds = 72 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1857401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1857401 -200.5504 -200.5504 -15.937058 37.12363 3.6778979 -88.612703 -200.5504 0 1857500 -200.55163 -200.55163 -1.0172964 -1.0455727 0.40986708 -2.4161835 -200.55163 0 1857600 -200.55164 -200.55164 -0.43280032 -1.2836282 -0.020042411 0.00526969 -200.55164 0 1857700 -200.55164 -200.55164 -0.76432751 -0.43289309 -0.92708656 -0.93300287 -200.55164 0 1857800 -200.55165 -200.55165 0.051830792 0.016337317 0.14704087 -0.0078858096 -200.55165 0 1857900 -200.55165 -200.55165 0.013383658 0.0029146036 0.045922627 -0.0086862565 -200.55165 0 1858000 -200.55165 -200.55165 -0.0009865769 0.0017573754 -0.0006982668 -0.0040188393 -200.55165 0 1858100 -200.55165 -200.55165 -0.0045376154 -0.0048949166 -0.0022172987 -0.0065006307 -200.55165 0 1858200 -200.55165 -200.55165 0.001855891 0.0016199876 0.0029919174 0.00095576809 -200.55165 0 1858208 -200.55165 -200.55165 -0.00082604333 0.00068366951 -0.0016072097 -0.0015545898 -200.55165 0 Loop time of 8.58051 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 = -200.550400618 -200.551647867 -200.551647867 Force two-norm initial, final = 0.395792 9.93358e-06 Force max component initial, final = 0.358995 6.51058e-06 Final line search alpha, max atom move = 1 6.51058e-06 Iterations, force evaluations = 807 1613 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8778 | 7.8778 | 7.8778 | 0.0 | 91.81 Neigh | 0.19682 | 0.19682 | 0.19682 | 0.0 | 2.29 Comm | 0.16008 | 0.16008 | 0.16008 | 0.0 | 1.87 Output | 0.00047588 | 0.00047588 | 0.00047588 | 0.0 | 0.01 Modify | 0.0017118 | 0.0017118 | 0.0017118 | 0.0 | 0.02 Other | | 0.3437 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74902 ave 74902 max 74902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74902 Ave neighs/atom = 645.707 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1858208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1858208 -200.58945 -200.58945 -12.353353 24.125331 7.5924642 -68.777854 -200.58945 0 1858300 -200.59019 -200.59019 -0.13410047 0.058406386 -0.81231482 0.35160701 -200.59019 0 1858400 -200.59021 -200.59021 0.21693816 0.40925202 0.088020358 0.15354209 -200.59021 0 1858500 -200.59021 -200.59021 0.75681808 0.91499024 1.0251085 0.33035552 -200.59021 0 1858600 -200.59021 -200.59021 -0.023097238 0.10274878 -0.058423418 -0.11361708 -200.59021 0 1858700 -200.59021 -200.59021 0.0038106452 -0.0094338634 0.057175563 -0.036309764 -200.59021 0 1858727 -200.59021 -200.59021 -0.0061658976 -0.015377629 -0.0015201154 -0.0015999488 -200.59021 0 Loop time of 5.60135 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 = -200.58944813 -200.590213607 -200.590213607 Force two-norm initial, final = 0.301896 7.00604e-05 Force max component initial, final = 0.278595 6.22717e-05 Final line search alpha, max atom move = 1 6.22717e-05 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0539 | 5.0539 | 5.0539 | 0.0 | 90.23 Neigh | 0.20703 | 0.20703 | 0.20703 | 0.0 | 3.70 Comm | 0.089028 | 0.089028 | 0.089028 | 0.0 | 1.59 Output | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 0.01 Modify | 0.0010757 | 0.0010757 | 0.0010757 | 0.0 | 0.02 Other | | 0.25 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74922 ave 74922 max 74922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74922 Ave neighs/atom = 645.879 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 : 1858727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1858727 -200.61449 -200.61449 -7.8709227 8.3449036 11.778451 -43.736123 -200.61449 0 1858800 -200.6148 -200.6148 -0.16051937 -0.11987324 -0.2874706 -0.074214264 -200.6148 0 1858900 -200.61481 -200.61481 0.16499236 0.52431782 -0.0059618515 -0.023378877 -200.61481 0 1859000 -200.61481 -200.61481 -0.082213656 0.35363205 -0.11085005 -0.48942297 -200.61481 0 1859100 -200.61481 -200.61481 0.055154336 0.082577906 0.049465948 0.033419152 -200.61481 0 1859200 -200.61481 -200.61481 0.0090970729 0.0052387731 0.011534367 0.010518078 -200.61481 0 1859300 -200.61481 -200.61481 -0.0053184226 -0.0059880139 0.0045386631 -0.014505917 -200.61481 0 1859400 -200.61481 -200.61481 -0.00016755019 -5.9764107e-05 -0.0011915439 0.00074865747 -200.61481 0 1859500 -200.61481 -200.61481 -2.1881571e-05 -8.4382062e-05 3.9249289e-05 -2.0511939e-05 -200.61481 0 1859600 -200.61481 -200.61481 -2.9362797e-09 -2.168184e-09 -1.7222808e-10 -6.4684269e-09 -200.61481 0 1859669 -200.61481 -200.61481 1.6328162e-09 1.2844847e-09 -7.7436887e-10 4.3883328e-09 -200.61481 0 Loop time of 9.92078 on 1 procs for 942 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.614491823 -200.614809347 -200.614809347 Force two-norm initial, final = 0.189899 1.88637e-11 Force max component initial, final = 0.177139 1.77754e-11 Final line search alpha, max atom move = 1 1.77754e-11 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1705 | 9.1705 | 9.1705 | 0.0 | 92.44 Neigh | 0.12134 | 0.12134 | 0.12134 | 0.0 | 1.22 Comm | 0.19586 | 0.19586 | 0.19586 | 0.0 | 1.97 Output | 0.0005455 | 0.0005455 | 0.0005455 | 0.0 | 0.01 Modify | 0.0019817 | 0.0019817 | 0.0019817 | 0.0 | 0.02 Other | | 0.4306 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74874 ave 74874 max 74874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74874 Ave neighs/atom = 645.466 Neighbor list builds = 42 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1859669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1859669 -200.62362 -200.62362 -3.0285734 -9.3475335 15.954316 -15.692503 -200.62362 0 1859700 -200.62367 -200.62367 -0.073341031 -0.030402887 -0.041563947 -0.14805626 -200.62367 0 1859800 -200.62367 -200.62367 0.037195785 0.04495952 0.034740387 0.031887447 -200.62367 0 1859900 -200.62367 -200.62367 0.0050925254 -0.012722455 0.0097073855 0.018292646 -200.62367 0 1860000 -200.62367 -200.62367 0.00021621502 -1.3250103e-05 -9.8162096e-05 0.00076005725 -200.62367 0 1860006 -200.62367 -200.62367 7.0618501e-05 6.5638357e-05 7.9056414e-05 6.7160731e-05 -200.62367 0 Loop time of 3.5707 on 1 procs for 337 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.623616128 -200.623669281 -200.623669281 Force two-norm initial, final = 0.0992353 1.05406e-06 Force max component initial, final = 0.0646132 3.20133e-07 Final line search alpha, max atom move = 1 3.20133e-07 Iterations, force evaluations = 337 674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.319 | 3.319 | 3.319 | 0.0 | 92.95 Neigh | 0.074353 | 0.074353 | 0.074353 | 0.0 | 2.08 Comm | 0.072371 | 0.072371 | 0.072371 | 0.0 | 2.03 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.01 Modify | 0.00072026 | 0.00072026 | 0.00072026 | 0.0 | 0.02 Other | | 0.1041 | | | 2.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74878 ave 74878 max 74878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74878 Ave neighs/atom = 645.5 Neighbor list builds = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1860006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1860006 -200.6167 -200.6167 2.0968285 -26.006646 19.692456 12.604675 -200.6167 0 1860100 -200.61674 -200.61674 0.11491201 0.22155054 0.13256541 -0.009379932 -200.61674 0 1860200 -200.61674 -200.61674 0.11831907 -0.10048664 0.25271808 0.20272578 -200.61674 0 1860300 -200.61674 -200.61674 -0.0039354046 0.0058915157 0.0065305598 -0.024228289 -200.61674 0 1860400 -200.61674 -200.61674 0.0003920237 0.0001520205 -3.3471384e-05 0.001057522 -200.61674 0 1860500 -200.61674 -200.61674 4.4106519e-07 5.1872968e-06 3.9212172e-06 -7.7853184e-06 -200.61674 0 1860600 -200.61674 -200.61674 7.6048562e-08 2.5643439e-07 -2.8132676e-07 2.5303806e-07 -200.61674 0 1860700 -200.61674 -200.61674 5.3969687e-09 -8.0590093e-09 -7.1571511e-09 3.1407067e-08 -200.61674 0 1860800 -200.61674 -200.61674 -5.134249e-10 3.6788081e-10 -2.0560122e-09 1.4785672e-10 -200.61674 0 1860833 -200.61674 -200.61674 3.1957175e-09 -1.5433064e-09 -7.5206952e-10 1.1882528e-08 -200.61674 0 Loop time of 8.63414 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 = -200.616695309 -200.616744887 -200.616744887 Force two-norm initial, final = 0.142137 4.87622e-11 Force max component initial, final = 0.105321 4.812e-11 Final line search alpha, max atom move = 1 4.812e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0742 | 8.0742 | 8.0742 | 0.0 | 93.51 Neigh | 0.07913 | 0.07913 | 0.07913 | 0.0 | 0.92 Comm | 0.15299 | 0.15299 | 0.15299 | 0.0 | 1.77 Output | 0.00048065 | 0.00048065 | 0.00048065 | 0.0 | 0.01 Modify | 0.0017509 | 0.0017509 | 0.0017509 | 0.0 | 0.02 Other | | 0.3256 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74862 ave 74862 max 74862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74862 Ave neighs/atom = 645.362 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1860833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1860833 -200.59544 -200.59544 7.0014847 -40.785296 22.974712 38.815039 -200.59544 0 1860900 -200.5957 -200.5957 1.0711926 0.91449593 1.3299846 0.96909718 -200.5957 0 1861000 -200.59571 -200.59571 0.11005608 0.47232082 0.13269339 -0.27484596 -200.59571 0 1861100 -200.59571 -200.59571 0.1691433 -0.046781469 0.17528701 0.37892436 -200.59571 0 1861200 -200.59571 -200.59571 0.0062950014 0.063520661 -0.03199216 -0.012643497 -200.59571 0 1861300 -200.59571 -200.59571 -0.014833623 -0.013703779 -0.027535173 -0.0032619188 -200.59571 0 1861400 -200.59571 -200.59571 0.00015491933 -0.00075165227 0.0012746325 -5.8222216e-05 -200.59571 0 1861500 -200.59571 -200.59571 -1.2030919e-06 6.2134748e-05 -5.6694991e-05 -9.0490324e-06 -200.59571 0 1861600 -200.59571 -200.59571 -1.0222908e-05 -1.0964773e-05 -1.1107403e-05 -8.5965487e-06 -200.59571 0 1861700 -200.59571 -200.59571 -1.3257393e-05 -1.1705122e-05 -1.0893569e-05 -1.7173488e-05 -200.59571 0 1861800 -200.59571 -200.59571 -7.0734017e-06 -1.4645322e-07 -7.5392282e-07 -2.0319829e-05 -200.59571 0 1861900 -200.59571 -200.59571 -9.8584846e-09 -7.2371399e-08 -8.0413407e-08 1.2320935e-07 -200.59571 0 1862000 -200.59571 -200.59571 1.813658e-09 1.525566e-08 -8.2794991e-09 -1.5351873e-09 -200.59571 0 1862050 -200.59571 -200.59571 1.0673781e-09 2.8815812e-10 1.0104186e-09 1.9035575e-09 -200.59571 0 Loop time of 12.7861 on 1 procs for 1217 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.595440799 -200.595711067 -200.595711067 Force two-norm initial, final = 0.248274 9.05397e-12 Force max component initial, final = 0.165175 7.70842e-12 Final line search alpha, max atom move = 1 7.70842e-12 Iterations, force evaluations = 1217 2433 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.941 | 11.941 | 11.941 | 0.0 | 93.39 Neigh | 0.15584 | 0.15584 | 0.15584 | 0.0 | 1.22 Comm | 0.19457 | 0.19457 | 0.19457 | 0.0 | 1.52 Output | 0.00070667 | 0.00070667 | 0.00070667 | 0.0 | 0.01 Modify | 0.0025246 | 0.0025246 | 0.0025246 | 0.0 | 0.02 Other | | 0.4917 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74810 ave 74810 max 74810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74810 Ave neighs/atom = 644.914 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 : 1862050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1862050 -200.563 -200.563 10.692898 -51.944182 24.788754 59.234121 -200.563 0 1862100 -200.56355 -200.56355 -0.95747615 -0.025355664 -1.28703 -1.5600428 -200.56355 0 1862200 -200.56356 -200.56356 -0.50016374 0.16324219 -1.0697334 -0.594 -200.56356 0 1862300 -200.56357 -200.56357 -0.20577126 -0.74593171 0.54891475 -0.42029681 -200.56357 0 1862400 -200.56357 -200.56357 -0.17770521 -0.95470023 0.33171476 0.089869852 -200.56357 0 1862500 -200.56358 -200.56358 0.26908529 0.24200053 -0.11285732 0.67811267 -200.56358 0 1862600 -200.56358 -200.56358 -0.29490804 -0.4338563 -0.30302227 -0.14784554 -200.56358 0 1862700 -200.56358 -200.56358 -0.092500746 0.0042160091 0.044772929 -0.32649118 -200.56358 0 1862800 -200.56358 -200.56358 -0.012875454 -0.020586436 -0.014802968 -0.0032369577 -200.56358 0 1862900 -200.56358 -200.56358 0.0099858972 -0.0027208497 0.019143568 0.013534973 -200.56358 0 1863000 -200.56358 -200.56358 0.0053537964 0.0088705772 -0.0015788103 0.0087696223 -200.56358 0 1863100 -200.56358 -200.56358 0.0032078892 0.0024855856 0.0026823278 0.0044557543 -200.56358 0 1863200 -200.56358 -200.56358 -4.0972651e-08 -4.6197847e-08 -1.4145568e-08 -6.2574539e-08 -200.56358 0 1863203 -200.56358 -200.56358 3.5427559e-09 3.0292652e-07 -1.9863949e-07 -9.3658768e-08 -200.56358 0 Loop time of 12.0701 on 1 procs for 1153 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.562995914 -200.563581636 -200.563581636 Force two-norm initial, final = 0.337885 2.83157e-09 Force max component initial, final = 0.239905 1.22739e-09 Final line search alpha, max atom move = 1 1.22739e-09 Iterations, force evaluations = 1153 2306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.256 | 11.256 | 11.256 | 0.0 | 93.26 Neigh | 0.10976 | 0.10976 | 0.10976 | 0.0 | 0.91 Comm | 0.21003 | 0.21003 | 0.21003 | 0.0 | 1.74 Output | 0.0089631 | 0.0089631 | 0.0089631 | 0.0 | 0.07 Modify | 0.002399 | 0.002399 | 0.002399 | 0.0 | 0.02 Other | | 0.4826 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74738 ave 74738 max 74738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74738 Ave neighs/atom = 644.293 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1863203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1863203 -200.52326 -200.52326 13.509918 -58.693087 25.389095 73.833746 -200.52326 0 1863300 -200.52411 -200.52411 0.40316327 -4.5300419 1.9236251 3.8159066 -200.52411 0 1863400 -200.52412 -200.52412 -0.67862204 -0.42924456 -0.64112353 -0.96549803 -200.52412 0 1863500 -200.52412 -200.52412 0.098516683 0.081853093 0.25106475 -0.037367793 -200.52412 0 1863600 -200.52412 -200.52412 -0.06032717 0.012723839 -0.13687374 -0.056831612 -200.52412 0 1863700 -200.52412 -200.52412 -0.00077225954 0.023376308 -0.013972746 -0.01172034 -200.52412 0 1863800 -200.52412 -200.52412 -0.040832664 0.0019799832 -0.065017284 -0.059460693 -200.52412 0 1863900 -200.52412 -200.52412 -0.0097899437 -0.021692375 -0.024005304 0.016327848 -200.52412 0 1864000 -200.52412 -200.52412 -0.0032492293 -0.00020164906 0.0038644559 -0.013410495 -200.52412 0 1864100 -200.52412 -200.52412 0.0042326281 0.0061415421 0.0060869376 0.00046940459 -200.52412 0 1864200 -200.52412 -200.52412 0.0056618623 0.0095941869 0.0098913497 -0.0024999496 -200.52412 0 1864207 -200.52412 -200.52412 -0.0060335746 -0.0018730383 -0.0024312089 -0.013796476 -200.52412 0 Loop time of 10.6708 on 1 procs for 1004 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.523257523 -200.524119853 -200.524119853 Force two-norm initial, final = 0.399965 5.73974e-05 Force max component initial, final = 0.299063 5.58738e-05 Final line search alpha, max atom move = 1 5.58738e-05 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7954 | 9.7954 | 9.7954 | 0.0 | 91.80 Neigh | 0.21456 | 0.21456 | 0.21456 | 0.0 | 2.01 Comm | 0.16775 | 0.16775 | 0.16775 | 0.0 | 1.57 Output | 0.00062704 | 0.00062704 | 0.00062704 | 0.0 | 0.01 Modify | 0.0020881 | 0.0020881 | 0.0020881 | 0.0 | 0.02 Other | | 0.4903 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74714 ave 74714 max 74714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74714 Ave neighs/atom = 644.086 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 : 1864207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1864207 -200.55583 -200.55583 -10.354639 2.1639501 24.136918 -57.364786 -200.55583 0 1864300 -200.55634 -200.55634 -0.56482808 -1.5402189 -1.0445314 0.89026598 -200.55634 0 1864400 -200.55635 -200.55635 0.016042866 -0.043554767 0.14793933 -0.056255968 -200.55635 0 1864500 -200.55635 -200.55635 -0.083651467 -0.046402637 -0.093171577 -0.11138019 -200.55635 0 1864600 -200.55635 -200.55635 -0.0026967802 0.048452765 -0.0026261836 -0.053916922 -200.55635 0 1864700 -200.55635 -200.55635 -0.033403557 -0.019422164 -0.062012791 -0.018775716 -200.55635 0 1864800 -200.55635 -200.55635 -0.0065777274 0.007273883 0.01635252 -0.043359585 -200.55635 0 1864900 -200.55635 -200.55635 0.0085045252 0.015084722 0.0098584958 0.00057035827 -200.55635 0 1865000 -200.55635 -200.55635 -0.00054076812 -1.2659e-05 -0.0025191103 0.0009094649 -200.55635 0 1865100 -200.55635 -200.55635 0.010206014 0.0077536659 0.0048487567 0.01801562 -200.55635 0 1865200 -200.55635 -200.55635 7.541092e-05 -2.0606921e-06 -9.2632569e-05 0.00032092602 -200.55635 0 1865276 -200.55635 -200.55635 4.3966579e-05 4.2587211e-05 4.6416388e-05 4.2896139e-05 -200.55635 0 Loop time of 11.393 on 1 procs for 1069 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.555829096 -200.556351593 -200.556351593 Force two-norm initial, final = 0.256402 1.02017e-06 Force max component initial, final = 0.232384 2.26039e-07 Final line search alpha, max atom move = 0.5 1.1302e-07 Iterations, force evaluations = 1069 2138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.438 | 10.438 | 10.438 | 0.0 | 91.62 Neigh | 0.26741 | 0.26741 | 0.26741 | 0.0 | 2.35 Comm | 0.19903 | 0.19903 | 0.19903 | 0.0 | 1.75 Output | 0.00059175 | 0.00059175 | 0.00059175 | 0.0 | 0.01 Modify | 0.0022285 | 0.0022285 | 0.0022285 | 0.0 | 0.02 Other | | 0.4854 | | | 4.26 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: 74730 ave 74730 max 74730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74730 Ave neighs/atom = 644.224 Neighbor list builds = 102 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 : 1865276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1865276 -200.5166 -200.5166 13.090174 -62.31325 29.532892 72.050881 -200.5166 0 1865300 -200.51731 -200.51731 -2.1622584 -2.5344524 -0.41264715 -3.5396756 -200.51731 0 1865400 -200.51741 -200.51741 1.7779785 2.4498006 2.1439712 0.74016367 -200.51741 0 1865500 -200.51743 -200.51743 0.82365056 1.4543084 0.98533191 0.031311313 -200.51743 0 1865600 -200.51744 -200.51744 0.3048964 -0.13156444 0.31379828 0.73245537 -200.51744 0 1865700 -200.51744 -200.51744 -0.24261013 -0.19441915 -0.26864339 -0.26476785 -200.51744 0 1865800 -200.51744 -200.51744 0.003932727 0.013385019 -0.0064106338 0.0048237954 -200.51744 0 1865900 -200.51744 -200.51744 0.012505753 0.0021257205 0.012586476 0.022805061 -200.51744 0 1866000 -200.51744 -200.51744 0.00050892173 0.023432305 0.016459534 -0.038365074 -200.51744 0 1866100 -200.51744 -200.51744 -0.0012497256 -8.3824979e-05 -0.0019265915 -0.0017387602 -200.51744 0 1866200 -200.51744 -200.51744 0.00034894456 0.00023314838 0.00057850911 0.00023517617 -200.51744 0 1866300 -200.51744 -200.51744 -0.00034656761 -0.0004480198 -0.00062638785 3.4704831e-05 -200.51744 0 1866400 -200.51744 -200.51744 -1.2415338e-05 7.0285363e-06 -1.6007347e-05 -2.8267204e-05 -200.51744 0 1866500 -200.51744 -200.51744 1.9493576e-06 3.7091295e-06 -1.3661187e-06 3.5050619e-06 -200.51744 0 1866544 -200.51744 -200.51744 -4.9687206e-07 -1.4352215e-06 -6.2090624e-07 5.655116e-07 -200.51744 0 Loop time of 13.8935 on 1 procs for 1268 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.516603723 -200.517440919 -200.517440919 Force two-norm initial, final = 0.408069 8.07665e-09 Force max component initial, final = 0.291848 5.81625e-09 Final line search alpha, max atom move = 1 5.81625e-09 Iterations, force evaluations = 1268 2535 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.392 | 12.392 | 12.392 | 0.0 | 89.19 Neigh | 0.71981 | 0.71981 | 0.71981 | 0.0 | 5.18 Comm | 0.24838 | 0.24838 | 0.24838 | 0.0 | 1.79 Output | 0.00077319 | 0.00077319 | 0.00077319 | 0.0 | 0.01 Modify | 0.0026944 | 0.0026944 | 0.0026944 | 0.0 | 0.02 Other | | 0.5302 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74686 ave 74686 max 74686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74686 Ave neighs/atom = 643.845 Neighbor list builds = 254 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1866544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1866544 -200.47702 -200.47702 13.307724 -60.980692 26.982089 73.921774 -200.47702 0 1866600 -200.47782 -200.47782 -2.6354299 -2.3445577 -4.4156316 -1.1461003 -200.47782 0 1866700 -200.47787 -200.47787 -0.5956635 -0.68620959 0.21854092 -1.3193218 -200.47787 0 1866800 -200.47787 -200.47787 0.12067217 0.29298134 -0.34954339 0.41857856 -200.47787 0 1866900 -200.47788 -200.47788 0.011528136 0.09957012 -0.056398029 -0.0085876841 -200.47788 0 1867000 -200.47788 -200.47788 0.089024167 0.16267073 -0.024492115 0.12889388 -200.47788 0 1867100 -200.47788 -200.47788 -0.075486002 -0.021127769 -0.018045601 -0.18728464 -200.47788 0 1867200 -200.47788 -200.47788 -0.016676133 0.020726774 0.030466459 -0.10122163 -200.47788 0 1867300 -200.47788 -200.47788 2.2252362e-05 4.8061658e-05 -2.8146324e-05 4.6841752e-05 -200.47788 0 1867400 -200.47788 -200.47788 9.6001097e-06 5.7233682e-08 1.5595072e-05 1.3148024e-05 -200.47788 0 1867500 -200.47788 -200.47788 5.1434211e-09 1.4610721e-08 1.8105244e-08 -1.7285702e-08 -200.47788 0 1867566 -200.47788 -200.47788 5.3851596e-10 2.3911815e-09 8.5594301e-09 -9.3350637e-09 -200.47788 0 Loop time of 10.8735 on 1 procs for 1022 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.477024751 -200.477876196 -200.477876196 Force two-norm initial, final = 0.407549 6.00206e-11 Force max component initial, final = 0.299462 3.78113e-11 Final line search alpha, max atom move = 1 3.78113e-11 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9611 | 9.9611 | 9.9611 | 0.0 | 91.61 Neigh | 0.27217 | 0.27217 | 0.27217 | 0.0 | 2.50 Comm | 0.20592 | 0.20592 | 0.20592 | 0.0 | 1.89 Output | 0.00058126 | 0.00058126 | 0.00058126 | 0.0 | 0.01 Modify | 0.0020983 | 0.0020983 | 0.0020983 | 0.0 | 0.02 Other | | 0.4316 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74518 ave 74518 max 74518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74518 Ave neighs/atom = 642.397 Neighbor list builds = 92 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1867566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1867566 -200.44015 -200.44015 12.818327 -54.757235 23.299634 69.912583 -200.44015 0 1867600 -200.44083 -200.44083 -0.26090356 0.66994287 -0.87676406 -0.57588949 -200.44083 0 1867700 -200.44089 -200.44089 -0.26735648 -0.5778429 -0.11318794 -0.11103858 -200.44089 0 1867800 -200.44089 -200.44089 0.080654977 0.22207833 0.39929005 -0.37940345 -200.44089 0 1867900 -200.44089 -200.44089 0.063194615 0.01037529 0.028431203 0.15077735 -200.44089 0 1868000 -200.44089 -200.44089 -0.18026109 -0.24631413 -0.21592516 -0.078543965 -200.44089 0 1868100 -200.44089 -200.44089 -0.017840076 -0.028093861 -0.055375834 0.029949466 -200.44089 0 1868200 -200.44089 -200.44089 -0.0097033229 -0.0086925498 -0.0098069115 -0.010610507 -200.44089 0 1868300 -200.44089 -200.44089 -0.0074982971 -0.020616638 -0.0052020447 0.0033237913 -200.44089 0 1868400 -200.44089 -200.44089 -0.0022246004 -0.0028454556 -0.0028758667 -0.00095247876 -200.44089 0 1868500 -200.44089 -200.44089 -0.00010634173 0.00035393195 0.0044626668 -0.005135624 -200.44089 0 1868584 -200.44089 -200.44089 0.00030771697 0.00049432746 0.00030942476 0.00011939868 -200.44089 0 Loop time of 10.7844 on 1 procs for 1018 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.44015075 -200.440888253 -200.440888253 Force two-norm initial, final = 0.376006 3.46196e-06 Force max component initial, final = 0.283256 2.00362e-06 Final line search alpha, max atom move = 1 2.00362e-06 Iterations, force evaluations = 1018 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.059 | 10.059 | 10.059 | 0.0 | 93.27 Neigh | 0.1865 | 0.1865 | 0.1865 | 0.0 | 1.73 Comm | 0.17358 | 0.17358 | 0.17358 | 0.0 | 1.61 Output | 0.00066042 | 0.00066042 | 0.00066042 | 0.0 | 0.01 Modify | 0.0020747 | 0.0020747 | 0.0020747 | 0.0 | 0.02 Other | | 0.3626 | | | 3.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74494 ave 74494 max 74494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74494 Ave neighs/atom = 642.19 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 : 1868584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1868584 -200.40855 -200.40855 10.810579 -46.638667 19.094452 59.975953 -200.40855 0 1868600 -200.40901 -200.40901 -0.30328772 0.62999816 -0.55894675 -0.98091458 -200.40901 0 1868700 -200.40908 -200.40908 0.56059593 1.1474241 -0.81297841 1.3473421 -200.40908 0 1868800 -200.40909 -200.40909 -0.10499339 -0.027667382 -0.12710224 -0.16021054 -200.40909 0 1868900 -200.40909 -200.40909 0.00063234032 0.0088920312 0.0010524916 -0.0080475018 -200.40909 0 1869000 -200.40909 -200.40909 0.0025065106 0.0089061737 -0.016820341 0.015433699 -200.40909 0 1869100 -200.40909 -200.40909 -0.0036302091 -0.0071950238 -0.0016450123 -0.0020505913 -200.40909 0 1869200 -200.40909 -200.40909 -0.0011991305 -0.0027469324 -0.00013964823 -0.00071081079 -200.40909 0 1869300 -200.40909 -200.40909 -0.00040478229 -0.00062771581 -0.00072979099 0.00014315993 -200.40909 0 1869309 -200.40909 -200.40909 5.106853e-05 7.5294764e-05 0.00073366284 -0.00065575202 -200.40909 0 Loop time of 7.78219 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 = -200.408546675 -200.409086982 -200.409086982 Force two-norm initial, final = 0.320918 4.38485e-06 Force max component initial, final = 0.243025 2.97272e-06 Final line search alpha, max atom move = 1 2.97272e-06 Iterations, force evaluations = 725 1449 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1192 | 7.1192 | 7.1192 | 0.0 | 91.48 Neigh | 0.20005 | 0.20005 | 0.20005 | 0.0 | 2.57 Comm | 0.14296 | 0.14296 | 0.14296 | 0.0 | 1.84 Output | 0.0004735 | 0.0004735 | 0.0004735 | 0.0 | 0.01 Modify | 0.001518 | 0.001518 | 0.001518 | 0.0 | 0.02 Other | | 0.318 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74314 ave 74314 max 74314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74314 Ave neighs/atom = 640.638 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 : 1869309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1869309 -200.38413 -200.38413 8.456047 -35.548579 14.006442 46.910279 -200.38413 0 1869400 -200.38445 -200.38445 0.25097603 0.18379619 0.34369727 0.22543462 -200.38445 0 1869500 -200.38445 -200.38445 0.24839629 0.2134277 0.24024931 0.29151184 -200.38445 0 1869600 -200.38445 -200.38445 -0.054617171 -0.069525802 -0.093303386 -0.0010223268 -200.38445 0 1869700 -200.38445 -200.38445 0.0048917312 -0.001073139 -0.0089953714 0.024743704 -200.38445 0 1869800 -200.38445 -200.38445 0.036782998 0.029358895 0.015806526 0.065183571 -200.38445 0 1869900 -200.38445 -200.38445 0.00012114327 0.0029077434 0.0016625825 -0.0042068961 -200.38445 0 1870000 -200.38445 -200.38445 -0.0060868449 -0.0060693624 -0.0018825381 -0.010308634 -200.38445 0 1870100 -200.38445 -200.38445 8.2434871e-05 7.4371921e-05 0.00012932443 4.3608258e-05 -200.38445 0 1870200 -200.38445 -200.38445 4.0911277e-06 2.3431619e-06 2.6227649e-06 7.3074562e-06 -200.38445 0 1870300 -200.38445 -200.38445 1.9896377e-07 2.3088504e-07 -3.343333e-07 7.0033957e-07 -200.38445 0 1870400 -200.38445 -200.38445 -1.3306214e-08 -1.9936387e-07 2.9010686e-07 -1.3066163e-07 -200.38445 0 1870500 -200.38445 -200.38445 -8.7786992e-09 1.1960486e-08 -2.2142033e-08 -1.6154551e-08 -200.38445 0 1870600 -200.38445 -200.38445 -3.4555096e-10 -6.0930816e-10 -7.1012803e-10 2.8278332e-10 -200.38445 0 1870634 -200.38445 -200.38445 -4.6395874e-11 -1.7119758e-10 -1.4708494e-10 1.7909489e-10 -200.38445 0 Loop time of 13.9554 on 1 procs for 1325 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.384128302 -200.38445192 -200.38445192 Force two-norm initial, final = 0.247891 1.36944e-12 Force max component initial, final = 0.1901 7.25705e-13 Final line search alpha, max atom move = 1 7.25705e-13 Iterations, force evaluations = 1325 2649 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.976 | 12.976 | 12.976 | 0.0 | 92.98 Neigh | 0.13407 | 0.13407 | 0.13407 | 0.0 | 0.96 Comm | 0.22732 | 0.22732 | 0.22732 | 0.0 | 1.63 Output | 0.00076699 | 0.00076699 | 0.00076699 | 0.0 | 0.01 Modify | 0.0026712 | 0.0026712 | 0.0026712 | 0.0 | 0.02 Other | | 0.6145 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74506 ave 74506 max 74506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74506 Ave neighs/atom = 642.293 Neighbor list builds = 44 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 : 1870634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1870634 -200.36823 -200.36823 5.3462524 -23.018952 8.9700756 30.087633 -200.36823 0 1870700 -200.36836 -200.36836 -0.35957679 -0.2648032 0.052173554 -0.86610072 -200.36836 0 1870800 -200.36836 -200.36836 0.092646828 0.059588203 0.021116967 0.19723531 -200.36836 0 1870900 -200.36836 -200.36836 0.017724691 -0.074693333 -0.035438498 0.1633059 -200.36836 0 1871000 -200.36836 -200.36836 -0.014844791 -0.0060398135 -0.01423397 -0.024260591 -200.36836 0 1871100 -200.36836 -200.36836 0.024494067 0.022833793 0.030694802 0.019953604 -200.36836 0 1871200 -200.36836 -200.36836 -0.00060051408 -0.0026754073 -0.0011187002 0.0019925652 -200.36836 0 1871284 -200.36836 -200.36836 -0.0017219712 -0.0020682821 -0.0020884501 -0.0010091815 -200.36836 0 Loop time of 6.97686 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 = -200.368225917 -200.368363846 -200.368363846 Force two-norm initial, final = 0.159593 1.45237e-05 Force max component initial, final = 0.121938 8.46392e-06 Final line search alpha, max atom move = 1 8.46392e-06 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3604 | 6.3604 | 6.3604 | 0.0 | 91.16 Neigh | 0.17008 | 0.17008 | 0.17008 | 0.0 | 2.44 Comm | 0.12412 | 0.12412 | 0.12412 | 0.0 | 1.78 Output | 0.00034618 | 0.00034618 | 0.00034618 | 0.0 | 0.00 Modify | 0.0013039 | 0.0013039 | 0.0013039 | 0.0 | 0.02 Other | | 0.3206 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9394 ave 9394 max 9394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74542 ave 74542 max 74542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74542 Ave neighs/atom = 642.603 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 : 1871284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1871284 -200.36163 -200.36163 2.254913 -9.5496873 3.5913819 12.723044 -200.36163 0 1871300 -200.36165 -200.36165 0.33889528 0.194962 1.0098342 -0.18811037 -200.36165 0 1871400 -200.36166 -200.36166 -0.33117937 -0.31241933 -0.24630565 -0.43481314 -200.36166 0 1871500 -200.36166 -200.36166 0.069502387 0.032172031 -0.085700377 0.26203551 -200.36166 0 1871600 -200.36166 -200.36166 0.016906429 -0.066617246 0.0083448753 0.10899166 -200.36166 0 1871700 -200.36166 -200.36166 0.00057251412 -0.0053899427 0.0045707647 0.0025367204 -200.36166 0 1871800 -200.36166 -200.36166 0.00016553577 -2.1930238e-05 9.9099966e-06 0.00050862754 -200.36166 0 1871900 -200.36166 -200.36166 2.6853067e-06 -1.0868006e-05 9.2213601e-06 9.7025658e-06 -200.36166 0 1871990 -200.36166 -200.36166 -5.2958212e-09 -1.0377739e-08 1.3284366e-08 -1.8794091e-08 -200.36166 0 Loop time of 7.38875 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.361629271 -200.361656659 -200.361656659 Force two-norm initial, final = 0.0669519 2.78331e-09 Force max component initial, final = 0.051566 6.50329e-10 Final line search alpha, max atom move = 0.5 3.25165e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9688 | 6.9688 | 6.9688 | 0.0 | 94.32 Neigh | 0.011606 | 0.011606 | 0.011606 | 0.0 | 0.16 Comm | 0.13622 | 0.13622 | 0.13622 | 0.0 | 1.84 Output | 0.00043082 | 0.00043082 | 0.00043082 | 0.0 | 0.01 Modify | 0.0014338 | 0.0014338 | 0.0014338 | 0.0 | 0.02 Other | | 0.2703 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74554 ave 74554 max 74554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74554 Ave neighs/atom = 642.707 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 : 1871990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1871990 -200.36464 -200.36464 -1.1504361 4.1194627 -1.7288309 -5.8419402 -200.36464 0 1872000 -200.36465 -200.36465 -0.39568503 -0.23803589 -2.0988358 1.1498166 -200.36465 0 1872100 -200.36465 -200.36465 0.48200435 0.49782077 0.61218902 0.33600327 -200.36465 0 1872200 -200.36465 -200.36465 0.238761 0.35955477 0.26053958 0.096188651 -200.36465 0 1872300 -200.36465 -200.36465 -0.057240294 -0.043047448 -0.014886095 -0.11378734 -200.36465 0 1872400 -200.36465 -200.36465 0.16967775 0.04175635 0.18286842 0.28440848 -200.36465 0 1872500 -200.36465 -200.36465 -0.0054377464 -0.0028590864 -0.012443749 -0.0010104039 -200.36465 0 1872600 -200.36465 -200.36465 -0.0033186127 0.0036808729 -0.0068802838 -0.0067564273 -200.36465 0 1872672 -200.36465 -200.36465 0.00024464022 -0.00029297481 -7.5648009e-05 0.0011025435 -200.36465 0 Loop time of 7.11924 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 = -200.364640818 -200.364649311 -200.364649311 Force two-norm initial, final = 0.0303866 4.66024e-06 Force max component initial, final = 0.0236777 4.46871e-06 Final line search alpha, max atom move = 1 4.46871e-06 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6547 | 6.6547 | 6.6547 | 0.0 | 93.48 Neigh | 0.015868 | 0.015868 | 0.015868 | 0.0 | 0.22 Comm | 0.097069 | 0.097069 | 0.097069 | 0.0 | 1.36 Output | 0.00038528 | 0.00038528 | 0.00038528 | 0.0 | 0.01 Modify | 0.0014071 | 0.0014071 | 0.0014071 | 0.0 | 0.02 Other | | 0.3498 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74570 ave 74570 max 74570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74570 Ave neighs/atom = 642.845 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 : 1872672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1872672 -200.37712 -200.37712 -4.1609834 17.576065 -6.8001107 -23.258905 -200.37712 0 1872700 -200.3772 -200.3772 -0.094680259 -0.13260686 -0.26745157 0.11601766 -200.3772 0 1872800 -200.37721 -200.37721 -0.079670207 0.070827446 0.12528125 -0.43511932 -200.37721 0 1872900 -200.37721 -200.37721 0.027404481 0.032442234 -0.0020970299 0.051868238 -200.37721 0 1873000 -200.37721 -200.37721 0.040031241 -0.06871505 0.087484502 0.10132427 -200.37721 0 1873076 -200.37721 -200.37721 -0.00061512061 0.00018463833 -0.0020910529 6.1052691e-05 -200.37721 0 Loop time of 4.2781 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 = -200.377121931 -200.37720585 -200.37720585 Force two-norm initial, final = 0.12274 1.21589e-05 Force max component initial, final = 0.0942685 8.47507e-06 Final line search alpha, max atom move = 1 8.47507e-06 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0227 | 4.0227 | 4.0227 | 0.0 | 94.03 Neigh | 0.047111 | 0.047111 | 0.047111 | 0.0 | 1.10 Comm | 0.0451 | 0.0451 | 0.0451 | 0.0 | 1.05 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.01 Modify | 0.00081897 | 0.00081897 | 0.00081897 | 0.0 | 0.02 Other | | 0.1621 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74530 ave 74530 max 74530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74530 Ave neighs/atom = 642.5 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 : 1873076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1873076 -200.39843 -200.39843 -7.1722257 30.095331 -11.838585 -39.773423 -200.39843 0 1873100 -200.39864 -200.39864 0.3264502 3.0821271 -3.3068095 1.204033 -200.39864 0 1873200 -200.39867 -200.39867 0.38177879 0.036481041 0.89106765 0.21778769 -200.39867 0 1873300 -200.39867 -200.39867 0.088500546 0.19597583 0.023315612 0.046210194 -200.39867 0 1873400 -200.39867 -200.39867 0.14638523 -0.13254241 0.27133453 0.30036356 -200.39867 0 1873500 -200.39867 -200.39867 -0.022662605 0.0059046482 -0.018679475 -0.055212989 -200.39867 0 1873600 -200.39867 -200.39867 -0.066216997 -0.095982903 -0.057879684 -0.044788403 -200.39867 0 1873700 -200.39867 -200.39867 0.0050622623 0.017724468 0.0066157534 -0.0091534343 -200.39867 0 1873800 -200.39867 -200.39867 0.01898991 0.023334294 0.011829619 0.021805815 -200.39867 0 1873900 -200.39867 -200.39867 -0.00083309312 -0.00080337804 -0.0050309668 0.0033350655 -200.39867 0 1874000 -200.39867 -200.39867 -0.0016224641 -0.0014519055 -0.0017784127 -0.0016370742 -200.39867 0 1874100 -200.39867 -200.39867 -0.00060318371 -0.00044858935 -0.0009883939 -0.00037256789 -200.39867 0 1874200 -200.39867 -200.39867 -2.2963102e-05 -2.3840634e-05 -2.6805344e-06 -4.2368138e-05 -200.39867 0 1874300 -200.39867 -200.39867 -1.3838485e-05 -2.8104292e-05 -1.9561064e-05 6.1499018e-06 -200.39867 0 1874400 -200.39867 -200.39867 -2.8047619e-08 -8.0427944e-09 -5.9166643e-08 -1.6933419e-08 -200.39867 0 1874483 -200.39867 -200.39867 -6.2478846e-09 -6.929729e-09 -6.9512209e-09 -4.8627037e-09 -200.39867 0 Loop time of 14.8019 on 1 procs for 1407 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.398434202 -200.398673953 -200.398673953 Force two-norm initial, final = 0.210082 4.50025e-11 Force max component initial, final = 0.161195 2.81723e-11 Final line search alpha, max atom move = 1 2.81723e-11 Iterations, force evaluations = 1407 2813 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.819 | 13.819 | 13.819 | 0.0 | 93.36 Neigh | 0.12674 | 0.12674 | 0.12674 | 0.0 | 0.86 Comm | 0.27591 | 0.27591 | 0.27591 | 0.0 | 1.86 Output | 0.00084352 | 0.00084352 | 0.00084352 | 0.0 | 0.01 Modify | 0.0029089 | 0.0029089 | 0.0029089 | 0.0 | 0.02 Other | | 0.5768 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74514 ave 74514 max 74514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74514 Ave neighs/atom = 642.362 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 : 1874483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1874483 -200.42747 -200.42747 -9.687372 41.341123 -16.628567 -53.774672 -200.42747 0 1874500 -200.42785 -200.42785 0.95204316 1.8823154 -0.070424779 1.0442388 -200.42785 0 1874600 -200.42791 -200.42791 0.18325675 0.071455277 -0.18556321 0.66387817 -200.42791 0 1874700 -200.42791 -200.42791 -0.44916312 -0.31290212 -0.65064733 -0.38393991 -200.42791 0 1874800 -200.42791 -200.42791 -0.22756075 -0.75881886 -0.21326758 0.2894042 -200.42791 0 1874900 -200.42791 -200.42791 0.064466237 0.15230756 0.080640357 -0.039549208 -200.42791 0 1875000 -200.42792 -200.42792 0.031066315 0.022876202 0.037763088 0.032559654 -200.42792 0 1875100 -200.42792 -200.42792 -0.010766789 -0.0108735 0.0046994983 -0.026126366 -200.42792 0 1875200 -200.42792 -200.42792 -0.002413731 -0.0055030144 -0.0037008947 0.0019627159 -200.42792 0 1875300 -200.42792 -200.42792 -0.0011570097 -0.0013437909 -0.0013652257 -0.00076201235 -200.42792 0 1875400 -200.42792 -200.42792 -0.00099372418 -0.0020623632 -0.0016883011 0.00076949178 -200.42792 0 1875489 -200.42792 -200.42792 0.00059540517 0.00057527937 0.00043514218 0.00077579394 -200.42792 0 Loop time of 10.6201 on 1 procs for 1006 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.427471861 -200.427915021 -200.427915021 Force two-norm initial, final = 0.28613 4.36187e-06 Force max component initial, final = 0.217924 3.14425e-06 Final line search alpha, max atom move = 1 3.14425e-06 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9295 | 9.9295 | 9.9295 | 0.0 | 93.50 Neigh | 0.12582 | 0.12582 | 0.12582 | 0.0 | 1.18 Comm | 0.14408 | 0.14408 | 0.14408 | 0.0 | 1.36 Output | 0.00060368 | 0.00060368 | 0.00060368 | 0.0 | 0.01 Modify | 0.0020483 | 0.0020483 | 0.0020483 | 0.0 | 0.02 Other | | 0.4181 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74518 ave 74518 max 74518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74518 Ave neighs/atom = 642.397 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 : 1875489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1875489 -200.46253 -200.46253 -11.638016 50.221431 -21.047484 -64.087996 -200.46253 0 1875500 -200.46304 -200.46304 -4.5208556 1.8042221 -14.434274 -0.93251533 -200.46304 0 1875600 -200.46317 -200.46317 0.15613235 0.18099698 0.12834403 0.15905602 -200.46317 0 1875700 -200.46318 -200.46318 0.14628658 0.66002111 0.46181803 -0.6829794 -200.46318 0 1875800 -200.46318 -200.46318 -0.055761438 0.0048556632 -0.051178554 -0.12096142 -200.46318 0 1875900 -200.46318 -200.46318 0.01277684 0.021028141 0.015612668 0.0016897123 -200.46318 0 1876000 -200.46318 -200.46318 0.044427124 0.063473074 0.057970594 0.011837703 -200.46318 0 1876100 -200.46318 -200.46318 0.0065586967 0.0051491664 0.0026658267 0.011861097 -200.46318 0 1876172 -200.46318 -200.46318 -0.0024564058 -0.0058063339 -0.0043478613 0.002784978 -200.46318 0 Loop time of 7.29411 on 1 procs for 683 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.462531282 -200.463177428 -200.463177428 Force two-norm initial, final = 0.344492 3.46125e-05 Force max component initial, final = 0.259694 2.35191e-05 Final line search alpha, max atom move = 1 2.35191e-05 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7492 | 6.7492 | 6.7492 | 0.0 | 92.53 Neigh | 0.14243 | 0.14243 | 0.14243 | 0.0 | 1.95 Comm | 0.13656 | 0.13656 | 0.13656 | 0.0 | 1.87 Output | 0.00039601 | 0.00039601 | 0.00039601 | 0.0 | 0.01 Modify | 0.0013802 | 0.0013802 | 0.0013802 | 0.0 | 0.02 Other | | 0.2642 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74550 ave 74550 max 74550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74550 Ave neighs/atom = 642.672 Neighbor list builds = 56 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1876172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1876172 -200.50131 -200.50131 -12.858026 56.785415 -24.756568 -70.602926 -200.50131 0 1876200 -200.50203 -200.50203 9.1288601 3.9135345 17.570712 5.9023342 -200.50203 0 1876300 -200.5021 -200.5021 -0.11356159 -0.2990305 0.45221757 -0.49387183 -200.5021 0 1876400 -200.50211 -200.50211 0.47122122 0.15358765 0.61898467 0.64109134 -200.50211 0 1876500 -200.50211 -200.50211 -0.10320564 -0.1175024 -0.33919509 0.14708058 -200.50211 0 1876600 -200.50211 -200.50211 -0.03477863 -0.040486127 -0.13671515 0.072865389 -200.50211 0 1876700 -200.50211 -200.50211 0.023053191 0.024469609 0.017910198 0.026779765 -200.50211 0 1876800 -200.50211 -200.50211 -0.0051100163 0.0013511389 -0.004006489 -0.012674699 -200.50211 0 1876900 -200.50211 -200.50211 -0.0088957565 -0.0062092142 -0.010672968 -0.0098050869 -200.50211 0 1877000 -200.50211 -200.50211 0.0019215437 0.0027883796 0.004313956 -0.0013377045 -200.50211 0 1877100 -200.50211 -200.50211 0.00043069694 0.00049625713 0.00035264501 0.00044318868 -200.50211 0 1877200 -200.50211 -200.50211 0.0001086379 3.8066822e-05 8.0381999e-06 0.00027980869 -200.50211 0 1877272 -200.50211 -200.50211 -2.7008594e-08 6.0573945e-08 5.2485021e-08 -1.9408475e-07 -200.50211 0 Loop time of 11.6311 on 1 procs for 1100 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.501310505 -200.502106699 -200.502106699 Force two-norm initial, final = 0.384589 4.47289e-09 Force max component initial, final = 0.286064 8.80942e-10 Final line search alpha, max atom move = 0.5 4.40471e-10 Iterations, force evaluations = 1100 2200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.795 | 10.795 | 10.795 | 0.0 | 92.81 Neigh | 0.22603 | 0.22603 | 0.22603 | 0.0 | 1.94 Comm | 0.19677 | 0.19677 | 0.19677 | 0.0 | 1.69 Output | 0.00065398 | 0.00065398 | 0.00065398 | 0.0 | 0.01 Modify | 0.0022149 | 0.0022149 | 0.0022149 | 0.0 | 0.02 Other | | 0.4108 | | | 3.53 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: 74698 ave 74698 max 74698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74698 Ave neighs/atom = 643.948 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 : 1877272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1877272 -200.54086 -200.54086 -12.843036 59.942119 -27.393237 -71.07799 -200.54086 0 1877300 -200.54162 -200.54162 8.946977 4.1306875 9.9172338 12.79301 -200.54162 0 1877400 -200.54169 -200.54169 0.42631481 0.42458686 0.2103923 0.64396526 -200.54169 0 1877500 -200.54169 -200.54169 -0.29190396 -0.29298134 -0.19729985 -0.38543069 -200.54169 0 1877600 -200.54169 -200.54169 -0.058398553 -0.071743583 -0.017567755 -0.085884323 -200.54169 0 1877700 -200.54169 -200.54169 -0.024830089 -0.022676466 -0.027391501 -0.024422301 -200.54169 0 1877800 -200.54169 -200.54169 0.0037362077 0.0069970583 0.0035077241 0.0007038407 -200.54169 0 1877900 -200.54169 -200.54169 7.5159741e-05 -0.0019633312 0.00025045878 0.0019383517 -200.54169 0 1878000 -200.54169 -200.54169 1.5343649e-07 3.4328694e-07 9.5186712e-07 -8.3484458e-07 -200.54169 0 1878037 -200.54169 -200.54169 2.9023752e-07 -1.3575133e-06 1.9974823e-06 2.3074358e-07 -200.54169 0 Loop time of 8.20369 on 1 procs for 765 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.540861799 -200.541693366 -200.541693366 Force two-norm initial, final = 0.396705 4.3336e-08 Force max component initial, final = 0.287955 1.00203e-08 Final line search alpha, max atom move = 0.5 5.01016e-09 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.548 | 7.548 | 7.548 | 0.0 | 92.01 Neigh | 0.21697 | 0.21697 | 0.21697 | 0.0 | 2.64 Comm | 0.14267 | 0.14267 | 0.14267 | 0.0 | 1.74 Output | 0.00046611 | 0.00046611 | 0.00046611 | 0.0 | 0.01 Modify | 0.0015345 | 0.0015345 | 0.0015345 | 0.0 | 0.02 Other | | 0.2941 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74754 ave 74754 max 74754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74754 Ave neighs/atom = 644.431 Neighbor list builds = 74 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 : 1878037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1878037 -200.57765 -200.57765 -11.715937 59.433264 -29.242158 -65.338916 -200.57765 0 1878100 -200.57836 -200.57836 0.60751306 0.86957541 0.73947576 0.21348801 -200.57836 0 1878200 -200.57838 -200.57838 -0.069089898 -0.32829052 -0.20643986 0.32746069 -200.57838 0 1878300 -200.57838 -200.57838 -0.071410071 -0.1297916 -0.061689421 -0.02274919 -200.57838 0 1878400 -200.57838 -200.57838 0.051273009 -0.029987395 -0.19100973 0.37481615 -200.57838 0 1878500 -200.57838 -200.57838 0.00027332033 0.0011649514 0.0014930574 -0.0018380478 -200.57838 0 1878600 -200.57838 -200.57838 0.0040164944 0.00071803838 0.0049974134 0.0063340316 -200.57838 0 1878700 -200.57838 -200.57838 -7.4706942e-05 -1.1612503e-05 -0.0006172876 0.00040477928 -200.57838 0 1878793 -200.57838 -200.57838 -3.1031565e-08 -5.4450987e-08 4.5581372e-09 -4.3201845e-08 -200.57838 0 Loop time of 8.06355 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 = linesearch alpha is zero Energy initial, next-to-last, final = -200.577646624 -200.578377853 -200.578377853 Force two-norm initial, final = 0.380486 4.55619e-08 Force max component initial, final = 0.264673 1.16137e-08 Final line search alpha, max atom move = 0.5 5.80686e-09 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4878 | 7.4878 | 7.4878 | 0.0 | 92.86 Neigh | 0.19392 | 0.19392 | 0.19392 | 0.0 | 2.40 Comm | 0.11166 | 0.11166 | 0.11166 | 0.0 | 1.38 Output | 0.00040579 | 0.00040579 | 0.00040579 | 0.0 | 0.01 Modify | 0.0015435 | 0.0015435 | 0.0015435 | 0.0 | 0.02 Other | | 0.2682 | | | 3.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74754 ave 74754 max 74754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74754 Ave neighs/atom = 644.431 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 : 1878793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1878793 -200.60776 -200.60776 -9.5660892 54.421988 -29.79069 -53.329565 -200.60776 0 1878800 -200.6081 -200.6081 1.8967728 2.4931442 1.5625662 1.6346079 -200.6081 0 1878900 -200.60826 -200.60826 0.18355458 0.7646908 0.16360498 -0.37763203 -200.60826 0 1879000 -200.60827 -200.60827 0.17034398 0.075076901 0.647918 -0.21196296 -200.60827 0 1879100 -200.60827 -200.60827 0.23232254 0.1815967 0.31472467 0.20064625 -200.60827 0 1879200 -200.60827 -200.60827 -0.067770538 -0.11401197 -0.28623521 0.19693557 -200.60827 0 1879300 -200.60827 -200.60827 -0.079575573 -0.090041646 -0.059015683 -0.089669391 -200.60827 0 1879400 -200.60827 -200.60827 -0.02415078 -0.051042489 -0.032788001 0.011378151 -200.60827 0 1879500 -200.60827 -200.60827 -0.0025102239 -0.092588706 -0.071094825 0.15615286 -200.60827 0 1879540 -200.60827 -200.60827 0.0037746738 0.0013625897 0.0067146655 0.0032467662 -200.60827 0 Loop time of 7.93261 on 1 procs for 747 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.607762666 -200.608270711 -200.608270711 Force two-norm initial, final = 0.334121 3.27892e-05 Force max component initial, final = 0.220427 2.72001e-05 Final line search alpha, max atom move = 1 2.72001e-05 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3262 | 7.3262 | 7.3262 | 0.0 | 92.36 Neigh | 0.1434 | 0.1434 | 0.1434 | 0.0 | 1.81 Comm | 0.14214 | 0.14214 | 0.14214 | 0.0 | 1.79 Output | 0.00045586 | 0.00045586 | 0.00045586 | 0.0 | 0.01 Modify | 0.0015142 | 0.0015142 | 0.0015142 | 0.0 | 0.02 Other | | 0.3189 | | | 4.02 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: 74782 ave 74782 max 74782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74782 Ave neighs/atom = 644.672 Neighbor list builds = 48 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1879540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1879540 -200.62732 -200.62732 -6.2918239 44.92534 -29.088243 -34.712569 -200.62732 0 1879600 -200.62755 -200.62755 0.1206292 -0.35884174 0.90361346 -0.1828841 -200.62755 0 1879700 -200.62756 -200.62756 -0.02723508 -0.14531741 0.038968481 0.024643686 -200.62756 0 1879800 -200.62756 -200.62756 0.01608567 0.0094445633 0.016961925 0.021850521 -200.62756 0 1879900 -200.62756 -200.62756 -0.0010982185 -0.00095247703 -0.0011870535 -0.0011551251 -200.62756 0 1880000 -200.62756 -200.62756 4.5053744e-05 6.8062349e-05 4.0725077e-05 2.6373806e-05 -200.62756 0 1880100 -200.62756 -200.62756 2.8183378e-07 2.3671833e-06 -3.8110646e-07 -1.1405755e-06 -200.62756 0 1880115 -200.62756 -200.62756 -1.2629494e-07 -1.4072561e-07 -1.2678223e-07 -1.1137699e-07 -200.62756 0 Loop time of 6.22049 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 = -200.627319998 -200.627558339 -200.627558339 Force two-norm initial, final = 0.259889 1.25375e-09 Force max component initial, final = 0.181947 5.69739e-10 Final line search alpha, max atom move = 1 5.69739e-10 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7222 | 5.7222 | 5.7222 | 0.0 | 91.99 Neigh | 0.18533 | 0.18533 | 0.18533 | 0.0 | 2.98 Comm | 0.085779 | 0.085779 | 0.085779 | 0.0 | 1.38 Output | 0.00035572 | 0.00035572 | 0.00035572 | 0.0 | 0.01 Modify | 0.0011778 | 0.0011778 | 0.0011778 | 0.0 | 0.02 Other | | 0.2257 | | | 3.63 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: 74846 ave 74846 max 74846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74846 Ave neighs/atom = 645.224 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1880115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1880115 -200.63304 -200.63304 -1.7374968 31.904381 -26.876182 -10.240689 -200.63304 0 1880200 -200.63308 -200.63308 -0.035857067 -0.24174153 -0.15641414 0.29058447 -200.63308 0 1880300 -200.63309 -200.63309 -0.296903 -0.16806248 -0.27161256 -0.45103395 -200.63309 0 1880400 -200.63309 -200.63309 0.0019733069 0.17637046 0.082273003 -0.25272355 -200.63309 0 1880500 -200.63309 -200.63309 0.20905635 0.44647674 -0.19556409 0.37625638 -200.63309 0 1880600 -200.63309 -200.63309 0.0083219019 0.010341574 0.0046442006 0.0099799311 -200.63309 0 1880700 -200.63309 -200.63309 0.00016154683 -0.0033349505 -0.0037974708 0.0076170618 -200.63309 0 1880719 -200.63309 -200.63309 0.00090528281 0.0016102163 0.0073356503 -0.0062300182 -200.63309 0 Loop time of 6.3115 on 1 procs for 604 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.633037727 -200.633086857 -200.633086857 Force two-norm initial, final = 0.174253 3.97511e-05 Force max component initial, final = 0.129205 2.97123e-05 Final line search alpha, max atom move = 1 2.97123e-05 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9037 | 5.9037 | 5.9037 | 0.0 | 93.54 Neigh | 0.028019 | 0.028019 | 0.028019 | 0.0 | 0.44 Comm | 0.081792 | 0.081792 | 0.081792 | 0.0 | 1.30 Output | 0.00036335 | 0.00036335 | 0.00036335 | 0.0 | 0.01 Modify | 0.0012596 | 0.0012596 | 0.0012596 | 0.0 | 0.02 Other | | 0.2964 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74918 ave 74918 max 74918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74918 Ave neighs/atom = 645.845 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 : 1880719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1880719 -200.62291 -200.62291 3.3124696 15.826106 -23.502309 17.613612 -200.62291 0 1880800 -200.62298 -200.62298 -0.047433734 -0.52505789 0.060672782 0.32208391 -200.62298 0 1880900 -200.62298 -200.62298 0.038042434 0.24536709 -0.096385973 -0.034853821 -200.62298 0 1881000 -200.62298 -200.62298 0.036464741 0.23681023 -0.10548369 -0.021932321 -200.62298 0 1881100 -200.62298 -200.62298 0.016635047 0.091863499 0.061046021 -0.10300438 -200.62298 0 1881200 -200.62298 -200.62298 0.025334694 0.040016302 0.037274168 -0.0012863879 -200.62298 0 1881300 -200.62298 -200.62298 0.0023934614 0.0089112987 0.0071643609 -0.0088952755 -200.62298 0 1881400 -200.62298 -200.62298 0.00075555621 -0.0019714769 -0.0027680623 0.0070062079 -200.62298 0 1881500 -200.62298 -200.62298 0.0053118355 0.0060226019 -0.00087671905 0.010789624 -200.62298 0 1881600 -200.62298 -200.62298 -6.8337082e-06 -1.8741193e-05 -3.1204459e-06 1.3605139e-06 -200.62298 0 1881700 -200.62298 -200.62298 -3.3826043e-07 -4.8236216e-07 -6.8319757e-08 -4.6409938e-07 -200.62298 0 1881800 -200.62298 -200.62298 1.4398494e-09 -3.3393183e-08 5.2604406e-09 3.2452291e-08 -200.62298 0 1881900 -200.62298 -200.62298 -2.627643e-10 -2.8039696e-10 -1.362623e-09 8.5472703e-10 -200.62298 0 1881929 -200.62298 -200.62298 2.7110717e-10 3.0052813e-09 1.3378383e-09 -3.5297981e-09 -200.62298 0 Loop time of 12.6538 on 1 procs for 1210 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.622910763 -200.622980412 -200.622980412 Force two-norm initial, final = 0.136037 2.09459e-11 Force max component initial, final = 0.0951769 1.4294e-11 Final line search alpha, max atom move = 1 1.4294e-11 Iterations, force evaluations = 1210 2419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.779 | 11.779 | 11.779 | 0.0 | 93.08 Neigh | 0.087934 | 0.087934 | 0.087934 | 0.0 | 0.69 Comm | 0.21951 | 0.21951 | 0.21951 | 0.0 | 1.73 Output | 0.00068855 | 0.00068855 | 0.00068855 | 0.0 | 0.01 Modify | 0.0024602 | 0.0024602 | 0.0024602 | 0.0 | 0.02 Other | | 0.5645 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74890 ave 74890 max 74890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74890 Ave neighs/atom = 645.603 Neighbor list builds = 24 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1881929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1881929 -200.59667 -200.59667 8.7908526 -1.3416481 -19.278007 46.992213 -200.59667 0 1882000 -200.59702 -200.59702 -0.55951351 -0.90482783 -0.5855844 -0.1881283 -200.59702 0 1882100 -200.59702 -200.59702 -0.074022851 -0.10061767 -0.18305557 0.061604685 -200.59702 0 1882200 -200.59702 -200.59702 -0.061934321 -0.20554157 0.016250016 0.0034885901 -200.59702 0 1882300 -200.59703 -200.59703 -0.16456038 -0.45239424 0.50132809 -0.542615 -200.59703 0 1882400 -200.59703 -200.59703 0.00094548767 -0.0027128865 6.2840642e-05 0.0054865089 -200.59703 0 1882500 -200.59703 -200.59703 0.00044165251 0.00098430691 0.000125246 0.00021540461 -200.59703 0 1882545 -200.59703 -200.59703 0.00011378295 6.8876092e-05 0.00019771331 7.4759442e-05 -200.59703 0 Loop time of 6.56262 on 1 procs for 616 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.59666835 -200.59702545 -200.59702545 Force two-norm initial, final = 0.209318 9.02015e-07 Force max component initial, final = 0.190309 8.00829e-07 Final line search alpha, max atom move = 1 8.00829e-07 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0689 | 6.0689 | 6.0689 | 0.0 | 92.48 Neigh | 0.14299 | 0.14299 | 0.14299 | 0.0 | 2.18 Comm | 0.11136 | 0.11136 | 0.11136 | 0.0 | 1.70 Output | 0.00034881 | 0.00034881 | 0.00034881 | 0.0 | 0.01 Modify | 0.0012584 | 0.0012584 | 0.0012584 | 0.0 | 0.02 Other | | 0.2378 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74894 ave 74894 max 74894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74894 Ave neighs/atom = 645.638 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 : 1882545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1882545 -200.55591 -200.55591 13.269307 -19.035423 -14.842824 73.686168 -200.55591 0 1882600 -200.55673 -200.55673 -0.042050057 -0.5024071 -1.558811 1.9350679 -200.55673 0 1882700 -200.55676 -200.55676 0.073365 -0.15573148 0.12148515 0.25434133 -200.55676 0 1882800 -200.55676 -200.55676 -0.042872239 0.13290505 -0.13141747 -0.1301043 -200.55676 0 1882900 -200.55676 -200.55676 0.004712411 -0.0070938426 0.013027891 0.0082031845 -200.55676 0 1883000 -200.55676 -200.55676 -0.0025431591 -0.002045786 -0.0047240502 -0.00085964116 -200.55676 0 1883100 -200.55676 -200.55676 -0.0014158816 -0.0022377614 -0.00045759324 -0.0015522901 -200.55676 0 1883200 -200.55676 -200.55676 -4.2513062e-06 -8.5833852e-06 5.3426939e-05 -5.7597472e-05 -200.55676 0 1883300 -200.55676 -200.55676 -8.5371001e-06 -1.0643834e-05 -1.0933329e-05 -4.0341372e-06 -200.55676 0 1883311 -200.55676 -200.55676 -2.2856586e-08 -3.1673857e-08 -1.0907133e-08 -2.5988769e-08 -200.55676 0 Loop time of 8.18821 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 = linesearch alpha is zero Energy initial, next-to-last, final = -200.555913108 -200.556761133 -200.556761133 Force two-norm initial, final = 0.31965 6.75904e-09 Force max component initial, final = 0.298437 1.38096e-09 Final line search alpha, max atom move = 0.5 6.90482e-10 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5006 | 7.5006 | 7.5006 | 0.0 | 91.60 Neigh | 0.19395 | 0.19395 | 0.19395 | 0.0 | 2.37 Comm | 0.15516 | 0.15516 | 0.15516 | 0.0 | 1.89 Output | 0.00051069 | 0.00051069 | 0.00051069 | 0.0 | 0.01 Modify | 0.0097868 | 0.0097868 | 0.0097868 | 0.0 | 0.12 Other | | 0.3282 | | | 4.01 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: 74890 ave 74890 max 74890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74890 Ave neighs/atom = 645.603 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 : 1883311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1883311 -200.50374 -200.50374 17.453855 -33.703017 -10.330216 96.394799 -200.50374 0 1883400 -200.50512 -200.50512 -0.20287562 1.3228792 -0.61791588 -1.3135902 -200.50512 0 1883500 -200.50514 -200.50514 0.22336726 0.2536778 0.32237603 0.094047948 -200.50514 0 1883600 -200.50514 -200.50514 -0.034122851 -0.049708778 -0.092672515 0.04001274 -200.50514 0 1883700 -200.50514 -200.50514 -0.020322634 -0.021316931 -0.0097717588 -0.029879212 -200.50514 0 1883800 -200.50514 -200.50514 0.004110887 0.0075201202 0.0011563816 0.0036561593 -200.50514 0 1883900 -200.50514 -200.50514 -0.00048586541 0.00020876783 -0.0012270914 -0.00043927267 -200.50514 0 1884000 -200.50514 -200.50514 5.6379485e-05 0.00010214222 -0.0003102889 0.00037728513 -200.50514 0 1884100 -200.50514 -200.50514 1.4396246e-05 -1.9315512e-05 -1.6346882e-05 7.8851132e-05 -200.50514 0 1884106 -200.50514 -200.50514 1.3251254e-06 1.5882934e-06 -7.6830728e-07 3.1553901e-06 -200.50514 0 Loop time of 8.5118 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 = -200.503736709 -200.505135954 -200.505135954 Force two-norm initial, final = 0.42282 3.19047e-08 Force max component initial, final = 0.390457 1.27786e-08 Final line search alpha, max atom move = 1 1.27786e-08 Iterations, force evaluations = 795 1589 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.798 | 7.798 | 7.798 | 0.0 | 91.61 Neigh | 0.24846 | 0.24846 | 0.24846 | 0.0 | 2.92 Comm | 0.12758 | 0.12758 | 0.12758 | 0.0 | 1.50 Output | 0.00047112 | 0.00047112 | 0.00047112 | 0.0 | 0.01 Modify | 0.0016673 | 0.0016673 | 0.0016673 | 0.0 | 0.02 Other | | 0.3356 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9353 ave 9353 max 9353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74918 ave 74918 max 74918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74918 Ave neighs/atom = 645.845 Neighbor list builds = 86 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 : 1884106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1884106 -200.44407 -200.44407 20.277804 -45.462227 -6.3320884 112.62773 -200.44407 0 1884200 -200.44589 -200.44589 -0.072203995 0.41287614 1.3975188 -2.027007 -200.44589 0 1884300 -200.44592 -200.44592 -0.16545689 -0.30701006 -0.12640925 -0.062951366 -200.44592 0 1884400 -200.44592 -200.44592 -0.32026172 -0.071667761 -0.38315616 -0.50596124 -200.44592 0 1884500 -200.44592 -200.44592 -0.033415526 0.020219358 -0.40761163 0.28714569 -200.44592 0 1884600 -200.44592 -200.44592 0.028736868 -0.010600489 0.033019825 0.063791268 -200.44592 0 1884700 -200.44592 -200.44592 0.0032587583 0.017680305 0.023945633 -0.031849663 -200.44592 0 1884800 -200.44592 -200.44592 -0.0036998926 -0.014885081 -0.019855599 0.023641002 -200.44592 0 1884900 -200.44592 -200.44592 0.041053042 0.021625982 0.019409594 0.082123549 -200.44592 0 1885000 -200.44592 -200.44592 0.0004746155 -0.020359909 -0.009545971 0.031329727 -200.44592 0 1885100 -200.44592 -200.44592 -0.0043830868 -0.010360317 -0.004586809 0.0017978657 -200.44592 0 1885200 -200.44592 -200.44592 4.4725019e-05 4.9671517e-05 0.00016463531 -8.0131769e-05 -200.44592 0 1885220 -200.44592 -200.44592 -0.00010244615 -0.00021166731 9.8402893e-05 -0.00019407403 -200.44592 0 Loop time of 11.9637 on 1 procs for 1114 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.444072419 -200.445918552 -200.445918552 Force two-norm initial, final = 0.500692 5.14172e-06 Force max component initial, final = 0.456283 1.4169e-06 Final line search alpha, max atom move = 1 1.4169e-06 Iterations, force evaluations = 1114 2227 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.996 | 10.996 | 10.996 | 0.0 | 91.91 Neigh | 0.28314 | 0.28314 | 0.28314 | 0.0 | 2.37 Comm | 0.198 | 0.198 | 0.198 | 0.0 | 1.66 Output | 0.0006485 | 0.0006485 | 0.0006485 | 0.0 | 0.01 Modify | 0.0023739 | 0.0023739 | 0.0023739 | 0.0 | 0.02 Other | | 0.4834 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74814 ave 74814 max 74814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74814 Ave neighs/atom = 644.948 Neighbor list builds = 112 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 : 1885220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1885220 -200.38103 -200.38103 21.751625 -52.478925 -3.0985908 120.83239 -200.38103 0 1885300 -200.38307 -200.38307 0.50699872 0.0042889502 0.66756091 0.8491463 -200.38307 0 1885400 -200.3831 -200.3831 -0.43027836 -0.83046099 -0.5455953 0.085221216 -200.3831 0 1885500 -200.3831 -200.3831 -0.094987341 0.22363508 -0.25490136 -0.25369574 -200.3831 0 1885600 -200.3831 -200.3831 9.4573437e-05 -0.0023688084 -0.0007161288 0.0033686575 -200.3831 0 1885700 -200.3831 -200.3831 -0.0098877853 -0.0075161032 -0.015176384 -0.0069708686 -200.3831 0 1885800 -200.3831 -200.3831 -1.2466697e-06 -5.8395934e-06 -5.9249089e-06 8.0244932e-06 -200.3831 0 1885900 -200.3831 -200.3831 1.1022554e-05 2.837965e-06 1.6811671e-05 1.3418027e-05 -200.3831 0 1886000 -200.3831 -200.3831 1.9778423e-09 1.0409538e-08 1.5610589e-09 -6.0370703e-09 -200.3831 0 1886100 -200.3831 -200.3831 -4.415899e-10 -5.9854353e-10 -6.1323102e-10 -1.1299515e-10 -200.3831 0 1886198 -200.3831 -200.3831 -4.9420752e-10 -1.7253262e-09 6.3262808e-10 -3.8992439e-10 -200.3831 0 Loop time of 10.3719 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 = -200.381026113 -200.383099638 -200.383099638 Force two-norm initial, final = 0.542324 7.68194e-12 Force max component initial, final = 0.489615 6.9946e-12 Final line search alpha, max atom move = 1 6.9946e-12 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5966 | 9.5966 | 9.5966 | 0.0 | 92.52 Neigh | 0.20896 | 0.20896 | 0.20896 | 0.0 | 2.01 Comm | 0.16933 | 0.16933 | 0.16933 | 0.0 | 1.63 Output | 0.00053096 | 0.00053096 | 0.00053096 | 0.0 | 0.01 Modify | 0.0020237 | 0.0020237 | 0.0020237 | 0.0 | 0.02 Other | | 0.3945 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74798 ave 74798 max 74798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74798 Ave neighs/atom = 644.81 Neighbor list builds = 74 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1886198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1886198 -200.31837 -200.31837 22.005186 -55.775979 -0.74532504 122.53686 -200.31837 0 1886200 -200.31855 -200.31855 11.297718 16.777442 15.057275 2.0584361 -200.31855 0 1886300 -200.32038 -200.32038 3.2106382 4.8914346 5.2991466 -0.55866671 -200.32038 0 1886400 -200.32041 -200.32041 -2.9134666 -0.46135624 -5.0713494 -3.2076941 -200.32041 0 1886500 -200.32043 -200.32043 0.072899966 -0.052555931 0.012453052 0.25880278 -200.32043 0 1886600 -200.32043 -200.32043 -0.0041154544 -0.021628815 0.01351649 -0.0042340384 -200.32043 0 1886700 -200.32043 -200.32043 -0.037397709 -0.034286209 -0.037652461 -0.040254457 -200.32043 0 1886800 -200.32043 -200.32043 -0.031592373 -0.023123968 -0.027481557 -0.044171594 -200.32043 0 1886900 -200.32043 -200.32043 -0.013044157 -0.0062920549 -0.022733671 -0.010106747 -200.32043 0 1887000 -200.32043 -200.32043 0.0049276595 0.041811188 -0.056326301 0.029298092 -200.32043 0 1887100 -200.32043 -200.32043 -0.002908717 -0.0029644885 -0.0023988336 -0.0033628289 -200.32043 0 1887136 -200.32043 -200.32043 -0.00049250016 0.00035858166 -0.00086014901 -0.00097593311 -200.32043 0 Loop time of 10.3916 on 1 procs for 938 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.31836849 -200.320432285 -200.320432285 Force two-norm initial, final = 0.553893 5.99701e-06 Force max component initial, final = 0.496627 3.95453e-06 Final line search alpha, max atom move = 1 3.95453e-06 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1888 | 9.1888 | 9.1888 | 0.0 | 88.42 Neigh | 0.59449 | 0.59449 | 0.59449 | 0.0 | 5.72 Comm | 0.18064 | 0.18064 | 0.18064 | 0.0 | 1.74 Output | 0.00058889 | 0.00058889 | 0.00058889 | 0.0 | 0.01 Modify | 0.001852 | 0.001852 | 0.001852 | 0.0 | 0.02 Other | | 0.4253 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74862 ave 74862 max 74862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74862 Ave neighs/atom = 645.362 Neighbor list builds = 196 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1887136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1887136 -200.25931 -200.25931 20.648673 -55.413801 0.73998334 116.61984 -200.25931 0 1887200 -200.26108 -200.26108 0.69060316 -1.4992284 -0.16786201 3.7388999 -200.26108 0 1887300 -200.26114 -200.26114 0.83009019 0.51014298 1.7955059 0.18462173 -200.26114 0 1887400 -200.26114 -200.26114 -0.95315451 -1.0532505 -1.3089313 -0.49728169 -200.26114 0 1887500 -200.26115 -200.26115 0.16666425 -1.0050883 0.79512808 0.70995298 -200.26115 0 1887600 -200.26115 -200.26115 0.048630465 0.19910511 -0.10365966 0.050445941 -200.26115 0 1887700 -200.26115 -200.26115 -0.090835701 -0.043658006 -0.081012989 -0.14783611 -200.26115 0 1887800 -200.26115 -200.26115 0.0024204581 0.10678268 -0.014704857 -0.084816447 -200.26115 0 1887900 -200.26115 -200.26115 -0.010015992 -0.0070943753 0.0013415715 -0.024295171 -200.26115 0 1888000 -200.26115 -200.26115 0.0005127352 -0.0057910703 -0.0016601762 0.0089894521 -200.26115 0 1888100 -200.26115 -200.26115 -7.4872432e-05 0.0013688388 0.0010810345 -0.0026744905 -200.26115 0 1888200 -200.26115 -200.26115 -0.021211358 -0.030575247 -0.019148353 -0.013910473 -200.26115 0 1888300 -200.26115 -200.26115 -0.001626623 -0.0010485591 -0.0011301757 -0.0027011342 -200.26115 0 1888400 -200.26115 -200.26115 0.00065267259 0.00046673745 0.00096755632 0.00052372399 -200.26115 0 1888479 -200.26115 -200.26115 7.7693932e-06 4.3609663e-06 4.6225481e-05 -2.7278268e-05 -200.26115 0 Loop time of 14.4859 on 1 procs for 1343 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.259308031 -200.261148823 -200.261148823 Force two-norm initial, final = 0.531123 4.40557e-07 Force max component initial, final = 0.472749 1.87409e-07 Final line search alpha, max atom move = 1 1.87409e-07 Iterations, force evaluations = 1343 2686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.162 | 13.162 | 13.162 | 0.0 | 90.86 Neigh | 0.43878 | 0.43878 | 0.43878 | 0.0 | 3.03 Comm | 0.26137 | 0.26137 | 0.26137 | 0.0 | 1.80 Output | 0.00079155 | 0.00079155 | 0.00079155 | 0.0 | 0.01 Modify | 0.0026889 | 0.0026889 | 0.0026889 | 0.0 | 0.02 Other | | 0.62 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74902 ave 74902 max 74902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74902 Ave neighs/atom = 645.707 Neighbor list builds = 168 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1888479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1888479 -200.20642 -200.20642 18.634232 -51.625752 1.6473016 105.88115 -200.20642 0 1888500 -200.20775 -200.20775 0.56709955 1.9006399 0.77985666 -0.97919796 -200.20775 0 1888600 -200.20786 -200.20786 -0.67818504 1.6318785 -1.1649532 -2.5014804 -200.20786 0 1888700 -200.20789 -200.20789 -1.2632696 -2.8435344 -1.1438163 0.19754192 -200.20789 0 1888800 -200.2079 -200.2079 -0.44213063 0.19818253 -0.39376501 -1.1308094 -200.2079 0 1888900 -200.2079 -200.2079 0.59293254 1.0459228 -0.14731596 0.88019077 -200.2079 0 1889000 -200.2079 -200.2079 0.042929895 0.13585508 0.098004132 -0.10506953 -200.2079 0 1889100 -200.2079 -200.2079 0.028428732 0.0092542325 0.0092711607 0.066760802 -200.2079 0 1889200 -200.2079 -200.2079 0.011887671 0.0088970455 0.011907009 0.014858958 -200.2079 0 1889300 -200.2079 -200.2079 0.002240348 0.00099538096 0.001219043 0.0045066201 -200.2079 0 1889400 -200.2079 -200.2079 0.002069842 0.0010391821 -0.0019724821 0.007142826 -200.2079 0 1889500 -200.2079 -200.2079 0.00058889375 -0.0031322718 -0.0003137116 0.0052126647 -200.2079 0 1889525 -200.2079 -200.2079 -0.00026734257 0.0015321191 0.0016742602 -0.004008407 -200.2079 0 Loop time of 11.8192 on 1 procs for 1046 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.206419496 -200.207901023 -200.207901023 Force two-norm initial, final = 0.484502 1.96044e-05 Force max component initial, final = 0.429307 1.625e-05 Final line search alpha, max atom move = 1 1.625e-05 Iterations, force evaluations = 1046 2091 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.279 | 10.279 | 10.279 | 0.0 | 86.97 Neigh | 0.93531 | 0.93531 | 0.93531 | 0.0 | 7.91 Comm | 0.21392 | 0.21392 | 0.21392 | 0.0 | 1.81 Output | 0.00063014 | 0.00063014 | 0.00063014 | 0.0 | 0.01 Modify | 0.0020919 | 0.0020919 | 0.0020919 | 0.0 | 0.02 Other | | 0.3885 | | | 3.29 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: 74862 ave 74862 max 74862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74862 Ave neighs/atom = 645.362 Neighbor list builds = 287 Dangerous builds = 188 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1889525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1889525 -200.16164 -200.16164 16.149643 -44.312506 2.1458444 90.615591 -200.16164 0 1889600 -200.16269 -200.16269 0.38783626 0.30889055 0.35281971 0.50179852 -200.16269 0 1889700 -200.1627 -200.1627 0.39289781 0.55686901 0.55834489 0.063479531 -200.1627 0 1889800 -200.1627 -200.1627 0.1879483 0.44558956 0.059006054 0.059249283 -200.1627 0 1889900 -200.1627 -200.1627 0.034822596 0.056585211 0.014284162 0.033598416 -200.1627 0 1890000 -200.1627 -200.1627 0.05137963 0.034181518 0.085042175 0.034915197 -200.1627 0 1890100 -200.1627 -200.1627 -0.015569702 -0.0095550367 -0.02960359 -0.0075504792 -200.1627 0 1890200 -200.1627 -200.1627 0.0081637068 0.0025487718 0.024401274 -0.0024589254 -200.1627 0 1890300 -200.1627 -200.1627 0.012085452 0.006828162 0.0068772673 0.022550926 -200.1627 0 1890400 -200.1627 -200.1627 0.00095831833 -0.00017325076 0.0010898296 0.0019583762 -200.1627 0 1890500 -200.1627 -200.1627 -7.1355099e-06 -8.6979386e-05 -3.2041246e-06 6.8776981e-05 -200.1627 0 1890600 -200.1627 -200.1627 7.7054918e-08 -4.2949312e-06 -4.4499215e-06 8.9760175e-06 -200.1627 0 1890618 -200.1627 -200.1627 -6.6697374e-08 -5.0647683e-08 -1.1501629e-07 -3.4428152e-08 -200.1627 0 Loop time of 11.6036 on 1 procs for 1093 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.161638047 -200.162704046 -200.162704046 Force two-norm initial, final = 0.414913 2.94886e-08 Force max component initial, final = 0.367483 6.29327e-09 Final line search alpha, max atom move = 0.5 3.14664e-09 Iterations, force evaluations = 1093 2186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.775 | 10.775 | 10.775 | 0.0 | 92.86 Neigh | 0.21786 | 0.21786 | 0.21786 | 0.0 | 1.88 Comm | 0.14815 | 0.14815 | 0.14815 | 0.0 | 1.28 Output | 0.00063372 | 0.00063372 | 0.00063372 | 0.0 | 0.01 Modify | 0.0022492 | 0.0022492 | 0.0022492 | 0.0 | 0.02 Other | | 0.4597 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74826 ave 74826 max 74826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74826 Ave neighs/atom = 645.052 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 : 1890618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1890618 -200.12641 -200.12641 12.349114 -35.77298 1.8821064 70.938214 -200.12641 0 1890700 -200.12705 -200.12705 0.72316579 0.38625087 0.65003027 1.1332162 -200.12705 0 1890800 -200.12707 -200.12707 0.15588791 0.45669815 -0.9786779 0.98964347 -200.12707 0 1890900 -200.12707 -200.12707 0.045161008 0.35228067 -0.14914868 -0.067648972 -200.12707 0 1891000 -200.12707 -200.12707 0.019314113 0.012206061 -0.026647294 0.072383572 -200.12707 0 1891100 -200.12707 -200.12707 -0.11535914 -0.046050825 -0.18767609 -0.1123505 -200.12707 0 1891200 -200.12707 -200.12707 -0.018917088 0.0024656059 -0.017655568 -0.041561302 -200.12707 0 1891300 -200.12707 -200.12707 0.011051113 0.00038576173 -0.012098684 0.044866262 -200.12707 0 1891400 -200.12707 -200.12707 0.0095297787 0.01307234 -0.0022243175 0.017741314 -200.12707 0 1891500 -200.12707 -200.12707 0.007662548 0.0090681498 0.013304337 0.00061515717 -200.12707 0 1891600 -200.12707 -200.12707 -0.00033459819 0.00081900568 -0.0023726171 0.00054981681 -200.12707 0 1891601 -200.12707 -200.12707 3.330399e-07 -2.551671e-06 3.9199301e-06 -3.6913936e-07 -200.12707 0 Loop time of 10.4628 on 1 procs for 983 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.126407484 -200.12706622 -200.12706622 Force two-norm initial, final = 0.326861 7.10008e-07 Force max component initial, final = 0.28773 1.48954e-07 Final line search alpha, max atom move = 1 1.48954e-07 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6893 | 9.6893 | 9.6893 | 0.0 | 92.61 Neigh | 0.17634 | 0.17634 | 0.17634 | 0.0 | 1.69 Comm | 0.18768 | 0.18768 | 0.18768 | 0.0 | 1.79 Output | 0.00060058 | 0.00060058 | 0.00060058 | 0.0 | 0.01 Modify | 0.0020492 | 0.0020492 | 0.0020492 | 0.0 | 0.02 Other | | 0.4068 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74774 ave 74774 max 74774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74774 Ave neighs/atom = 644.603 Neighbor list builds = 70 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1891601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1891601 -200.10171 -200.10171 8.7868701 -25.169586 1.5333383 49.996858 -200.10171 0 1891700 -200.10204 -200.10204 -0.86603302 -1.3838686 -1.8854739 0.67124349 -200.10204 0 1891800 -200.10204 -200.10204 0.18554748 0.082994306 0.70833134 -0.2346832 -200.10204 0 1891900 -200.10204 -200.10204 -0.66816003 -0.96597275 -0.77072864 -0.26777869 -200.10204 0 1892000 -200.10204 -200.10204 0.14968014 0.061929074 0.15904651 0.22806483 -200.10204 0 1892100 -200.10204 -200.10204 0.026450111 0.030540688 0.033829878 0.014979767 -200.10204 0 1892200 -200.10204 -200.10204 -0.013235372 -0.016371039 -0.021047178 -0.0022878987 -200.10204 0 1892300 -200.10204 -200.10204 0.031125472 0.037077713 0.048042523 0.0082561786 -200.10204 0 1892400 -200.10204 -200.10204 -0.0074687757 -0.0030804035 -3.413934e-05 -0.019291784 -200.10204 0 1892500 -200.10204 -200.10204 -9.6124305e-05 -0.0012298025 -0.00065418232 0.0015956119 -200.10204 0 1892600 -200.10204 -200.10204 0.00031653858 0.00057889068 0.00056325582 -0.00019253075 -200.10204 0 1892700 -200.10204 -200.10204 5.7228632e-05 3.219919e-05 2.9239597e-05 0.00011024711 -200.10204 0 1892800 -200.10204 -200.10204 -7.9279145e-05 -0.00019773447 -0.00016318389 0.00012308092 -200.10204 0 1892881 -200.10204 -200.10204 -6.525754e-05 -6.968756e-05 -7.8010924e-05 -4.8074137e-05 -200.10204 0 Loop time of 13.4777 on 1 procs for 1280 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.101714812 -200.10204235 -200.10204235 Force two-norm initial, final = 0.23033 4.69416e-07 Force max component initial, final = 0.202818 3.16472e-07 Final line search alpha, max atom move = 1 3.16472e-07 Iterations, force evaluations = 1280 2559 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.57 | 12.57 | 12.57 | 0.0 | 93.26 Neigh | 0.14228 | 0.14228 | 0.14228 | 0.0 | 1.06 Comm | 0.23915 | 0.23915 | 0.23915 | 0.0 | 1.77 Output | 0.000736 | 0.000736 | 0.000736 | 0.0 | 0.01 Modify | 0.002624 | 0.002624 | 0.002624 | 0.0 | 0.02 Other | | 0.523 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74758 ave 74758 max 74758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74758 Ave neighs/atom = 644.466 Neighbor list builds = 52 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1892881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1892881 -200.08819 -200.08819 4.6739845 -14.080187 0.85758414 27.244556 -200.08819 0 1892900 -200.08828 -200.08828 6.4352636 3.9508234 7.2279729 8.1269944 -200.08828 0 1893000 -200.08829 -200.08829 0.14232875 0.071624258 0.40142659 -0.0460646 -200.08829 0 1893100 -200.08829 -200.08829 -0.0028071516 -0.020974439 -0.045846122 0.058399106 -200.08829 0 1893200 -200.08829 -200.08829 -0.032650617 -0.041136453 -0.037101395 -0.019714003 -200.08829 0 1893300 -200.08829 -200.08829 0.033709805 0.027184199 0.016968168 0.056977048 -200.08829 0 1893400 -200.08829 -200.08829 0.027011327 0.013308397 0.026804144 0.04092144 -200.08829 0 1893500 -200.08829 -200.08829 0.010742061 0.011346879 0.010945087 0.0099342157 -200.08829 0 1893600 -200.08829 -200.08829 -0.013126851 -0.0028459008 -0.0081884097 -0.028346244 -200.08829 0 1893700 -200.08829 -200.08829 0.0014234909 0.0027318281 0.0013161069 0.0002225377 -200.08829 0 1893800 -200.08829 -200.08829 -0.00039068764 -0.0006575021 -0.00076656169 0.00025200085 -200.08829 0 1893900 -200.08829 -200.08829 -6.1018706e-06 4.7969201e-05 2.3197454e-05 -8.9472267e-05 -200.08829 0 1894000 -200.08829 -200.08829 6.6145603e-07 -2.8191609e-06 3.8540325e-06 9.4949644e-07 -200.08829 0 1894004 -200.08829 -200.08829 -1.9147221e-08 -1.9608657e-07 -2.3964428e-07 3.7828918e-07 -200.08829 0 Loop time of 11.7967 on 1 procs for 1123 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.088190451 -200.088292334 -200.088292334 Force two-norm initial, final = 0.126267 7.45323e-09 Force max component initial, final = 0.11053 1.59494e-09 Final line search alpha, max atom move = 0.5 7.97471e-10 Iterations, force evaluations = 1123 2246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.974 | 10.974 | 10.974 | 0.0 | 93.03 Neigh | 0.098547 | 0.098547 | 0.098547 | 0.0 | 0.84 Comm | 0.1754 | 0.1754 | 0.1754 | 0.0 | 1.49 Output | 0.00074434 | 0.00074434 | 0.00074434 | 0.0 | 0.01 Modify | 0.010449 | 0.010449 | 0.010449 | 0.0 | 0.09 Other | | 0.5371 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74742 ave 74742 max 74742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74742 Ave neighs/atom = 644.328 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 : 1894004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1894004 -200.08616 -200.08616 0.69281421 -2.2408466 0.078354592 4.2409346 -200.08616 0 1894100 -200.08617 -200.08617 0.0003754201 0.0011235833 -0.023179021 0.023181698 -200.08617 0 1894200 -200.08617 -200.08617 -0.0097860204 -0.070148267 -0.20822695 0.24901715 -200.08617 0 1894300 -200.08617 -200.08617 0.01992386 0.019754041 0.031848118 0.0081694209 -200.08617 0 1894400 -200.08617 -200.08617 0.0028503033 -0.0030600825 -0.00043199451 0.012042987 -200.08617 0 1894500 -200.08617 -200.08617 -0.008020995 -0.0080456479 -0.017134984 0.0011176471 -200.08617 0 1894600 -200.08617 -200.08617 -0.00064002718 -0.00066629139 -0.00039221383 -0.00086157632 -200.08617 0 1894700 -200.08617 -200.08617 0.00012336862 0.00021684274 0.00073575297 -0.00058248984 -200.08617 0 1894726 -200.08617 -200.08617 6.2866961e-05 5.1647599e-05 5.3242882e-05 8.3710402e-05 -200.08617 0 Loop time of 7.53806 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 = -200.086161669 -200.086169434 -200.086169434 Force two-norm initial, final = 0.0203332 9.40229e-07 Force max component initial, final = 0.0172062 3.39626e-07 Final line search alpha, max atom move = 1 3.39626e-07 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1377 | 7.1377 | 7.1377 | 0.0 | 94.69 Neigh | 0.007618 | 0.007618 | 0.007618 | 0.0 | 0.10 Comm | 0.10893 | 0.10893 | 0.10893 | 0.0 | 1.45 Output | 0.00039864 | 0.00039864 | 0.00039864 | 0.0 | 0.01 Modify | 0.0014665 | 0.0014665 | 0.0014665 | 0.0 | 0.02 Other | | 0.282 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74738 ave 74738 max 74738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74738 Ave neighs/atom = 644.293 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 : 1894726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1894726 -200.09567 -200.09567 -3.385071 9.5952441 -0.68115278 -19.069304 -200.09567 0 1894800 -200.09572 -200.09572 0.32605988 -0.011829713 0.54791974 0.4420896 -200.09572 0 1894900 -200.09572 -200.09572 -0.32332535 -0.53605549 -0.17250006 -0.26142051 -200.09572 0 1895000 -200.09572 -200.09572 0.26969688 0.3834495 0.32876508 0.096876048 -200.09572 0 1895100 -200.09572 -200.09572 0.025142404 0.044917841 0.014344821 0.016164552 -200.09572 0 1895200 -200.09572 -200.09572 -0.065988419 -0.11520689 -0.058223964 -0.024534405 -200.09572 0 1895300 -200.09572 -200.09572 -0.022665968 -0.068232986 -0.035259614 0.035494695 -200.09572 0 1895387 -200.09572 -200.09572 -0.0020896016 0.00082124732 0.00075503022 -0.0078450824 -200.09572 0 Loop time of 6.92973 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 = -200.095671456 -200.095723232 -200.095723232 Force two-norm initial, final = 0.0879454 3.22637e-05 Force max component initial, final = 0.077368 3.18299e-05 Final line search alpha, max atom move = 1 3.18299e-05 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5654 | 6.5654 | 6.5654 | 0.0 | 94.74 Neigh | 0.038879 | 0.038879 | 0.038879 | 0.0 | 0.56 Comm | 0.095473 | 0.095473 | 0.095473 | 0.0 | 1.38 Output | 0.00033307 | 0.00033307 | 0.00033307 | 0.0 | 0.00 Modify | 0.001349 | 0.001349 | 0.001349 | 0.0 | 0.02 Other | | 0.2283 | | | 3.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74722 ave 74722 max 74722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74722 Ave neighs/atom = 644.155 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1895387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1895387 -200.1165 -200.1165 -7.3119113 20.651933 -1.0458424 -41.541824 -200.1165 0 1895400 -200.11667 -200.11667 -3.8719217 0.091506491 -5.0522894 -6.6549821 -200.11667 0 1895500 -200.11672 -200.11672 -0.1797602 -0.071070847 -0.29613605 -0.1720737 -200.11672 0 1895600 -200.11673 -200.11673 -0.16145493 0.058721288 -0.19698313 -0.34610294 -200.11673 0 1895700 -200.11673 -200.11673 -0.0091577208 0.095407598 0.062430369 -0.18531113 -200.11673 0 1895800 -200.11673 -200.11673 -0.019963337 -0.017102513 -0.01512829 -0.027659208 -200.11673 0 1895900 -200.11673 -200.11673 -0.01954016 0.00014235705 -0.066201755 0.0074389184 -200.11673 0 1896000 -200.11673 -200.11673 -0.0079819918 -0.0093359962 -0.010554884 -0.0040550955 -200.11673 0 1896100 -200.11673 -200.11673 -0.001403667 -0.0017206028 -0.001627295 -0.0008631031 -200.11673 0 1896200 -200.11673 -200.11673 -0.00070115312 -0.00071977684 -0.00068435961 -0.00069932291 -200.11673 0 1896230 -200.11673 -200.11673 -0.00028355679 -0.0011399175 -0.00011890719 0.00040815428 -200.11673 0 Loop time of 8.92165 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 = -200.116498415 -200.11672712 -200.11672712 Force two-norm initial, final = 0.190858 6.79537e-06 Force max component initial, final = 0.168537 4.62392e-06 Final line search alpha, max atom move = 1 4.62392e-06 Iterations, force evaluations = 843 1685 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2101 | 8.2101 | 8.2101 | 0.0 | 92.02 Neigh | 0.17087 | 0.17087 | 0.17087 | 0.0 | 1.92 Comm | 0.17643 | 0.17643 | 0.17643 | 0.0 | 1.98 Output | 0.00055695 | 0.00055695 | 0.00055695 | 0.0 | 0.01 Modify | 0.0017326 | 0.0017326 | 0.0017326 | 0.0 | 0.02 Other | | 0.362 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74738 ave 74738 max 74738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74738 Ave neighs/atom = 644.293 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 : 1896230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1896230 -200.14812 -200.14812 -10.663379 31.253335 -1.4773729 -61.766098 -200.14812 0 1896300 -200.14862 -200.14862 1.3029942 0.18787114 0.98531379 2.7357976 -200.14862 0 1896400 -200.14864 -200.14864 -0.06811779 0.35223022 -0.10297154 -0.45361205 -200.14864 0 1896500 -200.14864 -200.14864 -0.24476483 -0.33472134 -0.25370774 -0.1458654 -200.14864 0 1896600 -200.14864 -200.14864 -0.16732884 -0.04796517 -0.28995762 -0.16406373 -200.14864 0 1896700 -200.14864 -200.14864 0.089743158 0.18500543 0.072763316 0.01146073 -200.14864 0 1896800 -200.14864 -200.14864 0.0090525862 0.014162448 -0.024699203 0.037694514 -200.14864 0 1896900 -200.14864 -200.14864 -0.000758796 0.0021205301 0.0084189988 -0.012815917 -200.14864 0 1897000 -200.14864 -200.14864 0.0030780605 0.0053894909 0.010306494 -0.0064618029 -200.14864 0 1897100 -200.14864 -200.14864 0.0033217011 0.0054188208 0.00233173 0.0022145523 -200.14864 0 1897200 -200.14864 -200.14864 0.0009320652 0.00039583043 0.00077310928 0.0016272559 -200.14864 0 1897300 -200.14864 -200.14864 0.00092740987 0.0024977159 0.00090320366 -0.00061868998 -200.14864 0 1897400 -200.14864 -200.14864 -0.00049558472 0.00021980641 -0.00040814621 -0.0012984144 -200.14864 0 1897500 -200.14864 -200.14864 -3.7841993e-06 -1.1810268e-06 -2.6303551e-06 -7.541216e-06 -200.14864 0 1897600 -200.14864 -200.14864 -1.6214383e-06 -2.2488497e-06 -1.1700874e-06 -1.4453779e-06 -200.14864 0 1897692 -200.14864 -200.14864 1.6382901e-08 5.5970032e-09 2.5081777e-08 1.8469922e-08 -200.14864 0 Loop time of 15.3384 on 1 procs for 1462 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.148120792 -200.148637039 -200.148637039 Force two-norm initial, final = 0.284783 2.30176e-10 Force max component initial, final = 0.250568 1.01745e-10 Final line search alpha, max atom move = 1 1.01745e-10 Iterations, force evaluations = 1462 2924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.343 | 14.343 | 14.343 | 0.0 | 93.51 Neigh | 0.1489 | 0.1489 | 0.1489 | 0.0 | 0.97 Comm | 0.19962 | 0.19962 | 0.19962 | 0.0 | 1.30 Output | 0.0008018 | 0.0008018 | 0.0008018 | 0.0 | 0.01 Modify | 0.0030088 | 0.0030088 | 0.0030088 | 0.0 | 0.02 Other | | 0.6427 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74766 ave 74766 max 74766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74766 Ave neighs/atom = 644.534 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 : 1897692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1897692 -200.18966 -200.18966 -14.387895 39.532738 -1.8168357 -80.879587 -200.18966 0 1897700 -200.19026 -200.19026 -0.41861201 5.7015832 -14.995697 8.038278 -200.19026 0 1897800 -200.19053 -200.19053 0.18188727 0.13502103 -0.14840764 0.55904842 -200.19053 0 1897900 -200.19055 -200.19055 -0.12129793 -0.0095269861 -0.14443657 -0.20993024 -200.19055 0 1898000 -200.19055 -200.19055 -0.14626783 -0.3887944 -0.12463103 0.074621926 -200.19055 0 1898100 -200.19055 -200.19055 0.046587021 0.056609515 0.012646716 0.070504831 -200.19055 0 1898200 -200.19055 -200.19055 -0.0016511644 -0.001314675 0.011437414 -0.015076232 -200.19055 0 1898238 -200.19055 -200.19055 -0.00072601851 -0.00089408544 -0.0010658126 -0.00021815751 -200.19055 0 Loop time of 5.93766 on 1 procs for 546 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.18966406 -200.190551341 -200.190551341 Force two-norm initial, final = 0.370321 8.9483e-06 Force max component initial, final = 0.32807 4.3229e-06 Final line search alpha, max atom move = 1 4.3229e-06 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3337 | 5.3337 | 5.3337 | 0.0 | 89.83 Neigh | 0.26372 | 0.26372 | 0.26372 | 0.0 | 4.44 Comm | 0.12502 | 0.12502 | 0.12502 | 0.0 | 2.11 Output | 0.00033832 | 0.00033832 | 0.00033832 | 0.0 | 0.01 Modify | 0.0011172 | 0.0011172 | 0.0011172 | 0.0 | 0.02 Other | | 0.2138 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74826 ave 74826 max 74826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74826 Ave neighs/atom = 645.052 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 : 1898238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1898238 -200.23984 -200.23984 -17.025559 47.013614 -1.855755 -96.234535 -200.23984 0 1898300 -200.24109 -200.24109 -0.12622124 2.4656023 0.9936588 -3.8379248 -200.24109 0 1898400 -200.24112 -200.24112 0.37509321 0.75119552 -0.16120261 0.53528671 -200.24112 0 1898500 -200.24113 -200.24113 0.024473067 0.075160344 0.41019874 -0.41193988 -200.24113 0 1898600 -200.24113 -200.24113 0.47449095 1.0895542 0.29166535 0.042253275 -200.24113 0 1898700 -200.24113 -200.24113 -0.033671343 0.083160508 -0.044607812 -0.13956673 -200.24113 0 1898800 -200.24113 -200.24113 0.0094113792 0.0090264728 0.016667857 0.0025398077 -200.24113 0 1898900 -200.24113 -200.24113 0.0025581213 -0.001089601 0.0037161906 0.0050477743 -200.24113 0 1899000 -200.24113 -200.24113 -0.0021697554 -0.0061239783 -0.0012859935 0.00090070557 -200.24113 0 1899100 -200.24113 -200.24113 5.7582522e-05 0.00018336905 0.00044828173 -0.00045890321 -200.24113 0 1899200 -200.24113 -200.24113 4.7347774e-05 1.8875843e-05 -5.7031984e-05 0.00018019946 -200.24113 0 1899270 -200.24113 -200.24113 -3.3021881e-05 -8.2939524e-06 -3.4781807e-05 -5.5989884e-05 -200.24113 0 Loop time of 10.9532 on 1 procs for 1032 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.239843171 -200.241128584 -200.241128584 Force two-norm initial, final = 0.440568 2.72447e-07 Force max component initial, final = 0.390295 2.27108e-07 Final line search alpha, max atom move = 1 2.27108e-07 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.146 | 10.146 | 10.146 | 0.0 | 92.63 Neigh | 0.21271 | 0.21271 | 0.21271 | 0.0 | 1.94 Comm | 0.16548 | 0.16548 | 0.16548 | 0.0 | 1.51 Output | 0.0005722 | 0.0005722 | 0.0005722 | 0.0 | 0.01 Modify | 0.002059 | 0.002059 | 0.002059 | 0.0 | 0.02 Other | | 0.4267 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74894 ave 74894 max 74894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74894 Ave neighs/atom = 645.638 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 : 1899270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1899270 -200.29688 -200.29688 -19.382705 51.397032 -1.3885335 -108.15661 -200.29688 0 1899300 -200.29835 -200.29835 -1.8017472 16.182209 -22.985118 1.3976669 -200.29835 0 1899400 -200.29851 -200.29851 -0.79209913 -0.67136252 0.01926098 -1.7241959 -200.29851 0 1899500 -200.29853 -200.29853 -0.094188925 0.20770561 -0.24875462 -0.24151777 -200.29853 0 1899600 -200.29853 -200.29853 -0.13135218 -0.30341345 0.036149998 -0.12679308 -200.29853 0 1899700 -200.29853 -200.29853 -0.1177918 0.022013555 -0.096390158 -0.2789988 -200.29853 0 1899800 -200.29853 -200.29853 0.0045829085 -0.020502069 0.042215855 -0.0079650602 -200.29853 0 1899900 -200.29853 -200.29853 0.0086900329 -0.012480402 0.063424511 -0.024874011 -200.29853 0 1900000 -200.29853 -200.29853 -0.0050705081 0.002463616 0.010532759 -0.028207899 -200.29853 0 1900100 -200.29853 -200.29853 -0.0047140658 -0.0097975727 -0.011687405 0.0073427805 -200.29853 0 1900200 -200.29853 -200.29853 -0.0055811542 -0.0086630103 -0.0083483259 0.00026787354 -200.29853 0 1900300 -200.29853 -200.29853 -0.0055034646 -0.0091499992 -0.0096139563 0.0022535618 -200.29853 0 1900400 -200.29853 -200.29853 0.0029158177 0.0066198992 0.003744639 -0.0016170849 -200.29853 0 1900500 -200.29853 -200.29853 0.0019540815 0.003049682 0.0036753419 -0.00086277921 -200.29853 0 1900600 -200.29853 -200.29853 0.0032331209 0.0058147378 0.0051797754 -0.0012951505 -200.29853 0 1900700 -200.29853 -200.29853 0.00090252687 0.001160468 0.00095621667 0.00059089595 -200.29853 0 1900800 -200.29853 -200.29853 0.0016584022 0.0024609429 0.0025278079 -1.3544395e-05 -200.29853 0 1900900 -200.29853 -200.29853 0.0015983841 0.0027250315 0.0027685635 -0.00069844272 -200.29853 0 1901000 -200.29853 -200.29853 0.00076720404 0.0010945263 0.0011085298 9.8556024e-05 -200.29853 0 1901100 -200.29853 -200.29853 -0.000343819 -0.00038612929 -0.00031127554 -0.00033405218 -200.29853 0 1901200 -200.29853 -200.29853 -0.00072101745 -0.0012961828 -0.001229844 0.00036297442 -200.29853 0 1901300 -200.29853 -200.29853 -0.0006290683 -0.0010038925 -0.0010807086 0.00019739619 -200.29853 0 1901400 -200.29853 -200.29853 0.00093286437 0.00096843259 0.00093996802 0.00089019251 -200.29853 0 1901500 -200.29853 -200.29853 0.00016787333 0.00013307491 0.00013586657 0.0002346785 -200.29853 0 1901600 -200.29853 -200.29853 0.00036173369 0.000570098 0.00060836128 -9.3258205e-05 -200.29853 0 1901700 -200.29853 -200.29853 2.1039052e-05 3.5530669e-05 6.4444188e-05 -3.6857701e-05 -200.29853 0 1901800 -200.29853 -200.29853 0.00013899446 0.00020168164 -5.2673327e-05 0.00026797506 -200.29853 0 1901891 -200.29853 -200.29853 1.217663e-09 2.2051157e-09 1.1621155e-09 2.8575768e-10 -200.29853 0 Loop time of 27.7103 on 1 procs for 2621 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.296879261 -200.298534085 -200.298534085 Force two-norm initial, final = 0.492557 5.54921e-11 Force max component initial, final = 0.438564 1.30154e-11 Final line search alpha, max atom move = 1 1.30154e-11 Iterations, force evaluations = 2621 5237 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.644 | 25.644 | 25.644 | 0.0 | 92.54 Neigh | 0.46555 | 0.46555 | 0.46555 | 0.0 | 1.68 Comm | 0.48403 | 0.48403 | 0.48403 | 0.0 | 1.75 Output | 0.0015616 | 0.0015616 | 0.0015616 | 0.0 | 0.01 Modify | 0.0054142 | 0.0054142 | 0.0054142 | 0.0 | 0.02 Other | | 1.109 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74906 ave 74906 max 74906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74906 Ave neighs/atom = 645.741 Neighbor list builds = 166 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 : 1901891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1901891 -200.35843 -200.35843 -20.456779 53.185835 0.17170945 -114.72788 -200.35843 0 1901900 -200.3597 -200.3597 6.2821302 36.041917 -26.534823 9.3392971 -200.3597 0 1902000 -200.36033 -200.36033 -0.24409684 -0.45871284 -0.36688341 0.093305748 -200.36033 0 1902100 -200.36034 -200.36034 0.1502405 -0.12728495 0.16684347 0.41116298 -200.36034 0 1902200 -200.36034 -200.36034 0.071207322 0.05618549 -0.071902636 0.22933911 -200.36034 0 1902300 -200.36034 -200.36034 0.22471479 0.28260105 0.027202306 0.36434103 -200.36034 0 1902400 -200.36034 -200.36034 0.093071796 0.091421632 -0.06125953 0.24905329 -200.36034 0 1902500 -200.36034 -200.36034 -0.012554226 -0.010128337 -0.0040428823 -0.02349146 -200.36034 0 1902600 -200.36034 -200.36034 0.00029454946 0.018047624 -0.010559324 -0.0066046517 -200.36034 0 1902700 -200.36034 -200.36034 0.0017316304 -0.00074621771 0.00041450073 0.0055266082 -200.36034 0 1902800 -200.36034 -200.36034 -0.0001390838 0.00071237859 0.00058220412 -0.0017118341 -200.36034 0 1902900 -200.36034 -200.36034 -0.00013556617 -0.00084835827 -0.00076978894 0.0012114487 -200.36034 0 1902952 -200.36034 -200.36034 4.0162833e-07 1.9536439e-06 2.9117979e-05 -2.9866738e-05 -200.36034 0 Loop time of 11.2291 on 1 procs for 1061 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.358426565 -200.360343498 -200.360343498 Force two-norm initial, final = 0.520211 8.57469e-07 Force max component initial, final = 0.465114 1.73616e-07 Final line search alpha, max atom move = 1 1.73616e-07 Iterations, force evaluations = 1061 2121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.388 | 10.388 | 10.388 | 0.0 | 92.51 Neigh | 0.19696 | 0.19696 | 0.19696 | 0.0 | 1.75 Comm | 0.21136 | 0.21136 | 0.21136 | 0.0 | 1.88 Output | 0.0006206 | 0.0006206 | 0.0006206 | 0.0 | 0.01 Modify | 0.0021727 | 0.0021727 | 0.0021727 | 0.0 | 0.02 Other | | 0.4296 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9374 ave 9374 max 9374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74762 ave 74762 max 74762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74762 Ave neighs/atom = 644.5 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 : 1902952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1902952 -200.42153 -200.42153 -20.687796 51.312343 2.2281034 -115.60383 -200.42153 0 1903000 -200.42342 -200.42342 -1.517486 -1.842367 0.18120643 -2.8912974 -200.42342 0 1903100 -200.42352 -200.42352 0.66044273 0.69686747 -0.86881975 2.1532805 -200.42352 0 1903200 -200.42353 -200.42353 -0.92530763 -0.82556729 -1.9031336 -0.047222053 -200.42353 0 1903300 -200.42353 -200.42353 -0.026046999 -0.075759598 -0.047687225 0.045305826 -200.42353 0 1903400 -200.42353 -200.42353 -0.0023501033 -0.0022563382 0.0096339178 -0.01442789 -200.42353 0 1903500 -200.42353 -200.42353 0.026263721 0.054832909 0.02406279 -0.00010453624 -200.42353 0 1903600 -200.42353 -200.42353 0.0098630381 0.0075940525 0.0039147516 0.01808031 -200.42353 0 1903700 -200.42353 -200.42353 -1.0997301e-05 -0.0001879028 -0.00083919001 0.0009941009 -200.42353 0 1903760 -200.42353 -200.42353 7.5757325e-05 -9.8973548e-06 0.00014223766 9.4931666e-05 -200.42353 0 Loop time of 8.75462 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 = -200.421525207 -200.423528037 -200.423528037 Force two-norm initial, final = 0.520537 2.17377e-06 Force max component initial, final = 0.468564 5.7644e-07 Final line search alpha, max atom move = 1 5.7644e-07 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9433 | 7.9433 | 7.9433 | 0.0 | 90.73 Neigh | 0.34466 | 0.34466 | 0.34466 | 0.0 | 3.94 Comm | 0.14181 | 0.14181 | 0.14181 | 0.0 | 1.62 Output | 0.00048995 | 0.00048995 | 0.00048995 | 0.0 | 0.01 Modify | 0.0016308 | 0.0016308 | 0.0016308 | 0.0 | 0.02 Other | | 0.3227 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74806 ave 74806 max 74806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74806 Ave neighs/atom = 644.879 Neighbor list builds = 124 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1903760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1903760 -200.48263 -200.48263 -19.871991 45.814911 5.0108954 -110.44178 -200.48263 0 1903800 -200.48432 -200.48432 -4.2961955 0.57739229 -5.6612406 -7.8047383 -200.48432 0 1903900 -200.48448 -200.48448 0.55963099 0.12801389 -0.29860715 1.8494862 -200.48448 0 1904000 -200.4845 -200.4845 -0.4786116 -0.38284308 -0.42474325 -0.62824847 -200.4845 0 1904100 -200.48451 -200.48451 -0.1203309 -0.25414198 0.06685148 -0.17370219 -200.48451 0 1904200 -200.48451 -200.48451 -0.0068811459 -0.080074258 -0.054124537 0.11355536 -200.48451 0 1904300 -200.48451 -200.48451 -0.058670227 -0.021731376 -0.068905069 -0.085374235 -200.48451 0 1904400 -200.48451 -200.48451 0.0025413349 0.061362804 0.017139879 -0.070878678 -200.48451 0 1904500 -200.48451 -200.48451 0.00073219742 -0.00055855835 0.0029978938 -0.00024274319 -200.48451 0 1904600 -200.48451 -200.48451 3.1828783e-05 5.1394475e-06 5.0522073e-05 3.9824828e-05 -200.48451 0 1904700 -200.48451 -200.48451 -5.0451972e-07 -1.7819101e-07 -1.2949062e-06 -4.0461962e-08 -200.48451 0 1904798 -200.48451 -200.48451 -3.0767645e-08 -1.6204959e-07 5.5664959e-08 1.4081697e-08 -200.48451 0 Loop time of 11.0871 on 1 procs for 1038 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.482633904 -200.48450814 -200.48450814 Force two-norm initial, final = 0.492596 6.98824e-10 Force max component initial, final = 0.447545 6.56358e-10 Final line search alpha, max atom move = 1 6.56358e-10 Iterations, force evaluations = 1038 2075 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.157 | 10.157 | 10.157 | 0.0 | 91.61 Neigh | 0.28998 | 0.28998 | 0.28998 | 0.0 | 2.62 Comm | 0.15382 | 0.15382 | 0.15382 | 0.0 | 1.39 Output | 0.00057507 | 0.00057507 | 0.00057507 | 0.0 | 0.01 Modify | 0.0021186 | 0.0021186 | 0.0021186 | 0.0 | 0.02 Other | | 0.4838 | | | 4.36 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: 74858 ave 74858 max 74858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74858 Ave neighs/atom = 645.328 Neighbor list builds = 102 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1904798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1904798 -200.53781 -200.53781 -17.684718 36.636284 8.5880704 -98.27851 -200.53781 0 1904800 -200.53793 -200.53793 -10.895498 -15.258761 -14.031206 -3.3965287 -200.53793 0 1904900 -200.53932 -200.53932 -0.37831089 0.15289901 -0.21699692 -1.0708348 -200.53932 0 1905000 -200.53933 -200.53933 -0.21166138 -0.12860615 -0.24299922 -0.26337877 -200.53933 0 1905100 -200.53933 -200.53933 -0.057730975 -0.14324232 -0.01218498 -0.017765626 -200.53933 0 1905200 -200.53933 -200.53933 -0.037035257 0.076827204 -0.078099786 -0.10983319 -200.53933 0 1905300 -200.53933 -200.53933 -0.0063676168 -0.0019336296 -0.024960911 0.0077916905 -200.53933 0 1905400 -200.53933 -200.53933 -0.0011165363 -0.00022468197 -0.0040199404 0.00089501343 -200.53933 0 1905500 -200.53933 -200.53933 -1.7450189e-05 -3.2261915e-05 -4.4031868e-05 2.3943215e-05 -200.53933 0 1905504 -200.53933 -200.53933 8.3718139e-08 -2.2087636e-06 1.9389085e-06 5.2100954e-07 -200.53933 0 Loop time of 7.58098 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.537812534 -200.539331345 -200.539331345 Force two-norm initial, final = 0.433382 6.7449e-08 Force max component initial, final = 0.398176 1.29751e-08 Final line search alpha, max atom move = 0.5 6.48756e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9032 | 6.9032 | 6.9032 | 0.0 | 91.06 Neigh | 0.2726 | 0.2726 | 0.2726 | 0.0 | 3.60 Comm | 0.12508 | 0.12508 | 0.12508 | 0.0 | 1.65 Output | 0.00044179 | 0.00044179 | 0.00044179 | 0.0 | 0.01 Modify | 0.0014462 | 0.0014462 | 0.0014462 | 0.0 | 0.02 Other | | 0.2782 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74902 ave 74902 max 74902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74902 Ave neighs/atom = 645.707 Neighbor list builds = 82 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 : 1905504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1905504 -200.58306 -200.58306 -14.501267 23.746906 12.692299 -79.943006 -200.58306 0 1905600 -200.58404 -200.58404 -0.93960372 -0.64779619 -0.39989019 -1.7711248 -200.58404 0 1905700 -200.58408 -200.58408 -0.077255948 0.34777029 -1.5186031 0.93906492 -200.58408 0 1905800 -200.58408 -200.58408 0.80714132 0.90973512 0.76286095 0.74882788 -200.58408 0 1905900 -200.58408 -200.58408 0.0040045932 0.2977722 -0.025327268 -0.26043115 -200.58408 0 1906000 -200.58408 -200.58408 0.1310655 0.33750363 0.13284726 -0.077154377 -200.58408 0 1906100 -200.58408 -200.58408 -0.028563763 -0.0067539852 -0.071709384 -0.007227919 -200.58408 0 1906200 -200.58408 -200.58408 -0.00051145976 -0.0048284425 0.009273915 -0.0059798518 -200.58408 0 1906300 -200.58408 -200.58408 -6.0830782e-05 -0.00010425561 -7.9585429e-05 1.3486907e-06 -200.58408 0 1906400 -200.58408 -200.58408 -2.2576124e-06 -5.3710782e-06 -5.2796345e-06 3.8778754e-06 -200.58408 0 1906500 -200.58408 -200.58408 -5.0787249e-08 2.1090611e-08 -9.8602077e-08 -7.4850282e-08 -200.58408 0 1906600 -200.58408 -200.58408 3.8917942e-08 5.2585141e-08 8.0872608e-09 5.6081423e-08 -200.58408 0 1906700 -200.58408 -200.58408 2.6185881e-09 5.4254457e-09 -3.7760379e-10 2.8079225e-09 -200.58408 0 1906800 -200.58408 -200.58408 1.4515349e-10 1.9360483e-10 1.3993499e-10 1.0192065e-10 -200.58408 0 1906803 -200.58408 -200.58408 -8.2424615e-11 -9.4515695e-10 8.0976246e-10 -1.1187935e-10 -200.58408 0 Loop time of 14.0404 on 1 procs for 1299 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.583063524 -200.584084773 -200.584084773 Force two-norm initial, final = 0.347575 5.63995e-12 Force max component initial, final = 0.323834 3.82748e-12 Final line search alpha, max atom move = 1 3.82748e-12 Iterations, force evaluations = 1299 2598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.747 | 12.747 | 12.747 | 0.0 | 90.79 Neigh | 0.49891 | 0.49891 | 0.49891 | 0.0 | 3.55 Comm | 0.24134 | 0.24134 | 0.24134 | 0.0 | 1.72 Output | 0.00079203 | 0.00079203 | 0.00079203 | 0.0 | 0.01 Modify | 0.0027211 | 0.0027211 | 0.0027211 | 0.0 | 0.02 Other | | 0.5499 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74898 ave 74898 max 74898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74898 Ave neighs/atom = 645.672 Neighbor list builds = 176 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1906803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1906803 -200.61494 -200.61494 -10.258852 7.783193 17.138053 -55.697804 -200.61494 0 1906900 -200.61544 -200.61544 -0.43453397 -0.970342 1.1395314 -1.4727913 -200.61544 0 1907000 -200.61545 -200.61545 0.17944507 0.2132571 -0.049008509 0.37408662 -200.61545 0 1907100 -200.61545 -200.61545 0.052223797 0.11829617 0.23105982 -0.1926846 -200.61545 0 1907200 -200.61545 -200.61545 -0.0039138852 -0.27366882 0.090577944 0.17134922 -200.61545 0 1907300 -200.61545 -200.61545 -0.067638854 -0.036211727 -0.055946167 -0.11075867 -200.61545 0 1907400 -200.61545 -200.61545 0.020631862 0.02464092 0.023044493 0.014210174 -200.61545 0 1907500 -200.61545 -200.61545 0.00032848539 -0.00013066357 -0.0039316595 0.0050477793 -200.61545 0 1907600 -200.61545 -200.61545 -8.5705561e-05 -0.0017107783 -0.0024442407 0.0038979023 -200.61545 0 1907700 -200.61545 -200.61545 -5.1142944e-05 8.1006676e-05 -9.7260747e-05 -0.00013717476 -200.61545 0 1907800 -200.61545 -200.61545 -6.6363401e-06 8.1207721e-05 -4.4566487e-05 -5.6550254e-05 -200.61545 0 1907878 -200.61545 -200.61545 -1.0533747e-06 -2.6133681e-06 3.8504804e-07 -9.3180403e-07 -200.61545 0 Loop time of 11.3736 on 1 procs for 1075 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.614942229 -200.615449442 -200.615449442 Force two-norm initial, final = 0.242323 7.89708e-08 Force max component initial, final = 0.22559 1.73213e-08 Final line search alpha, max atom move = 0.5 8.66064e-09 Iterations, force evaluations = 1075 2149 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.633 | 10.633 | 10.633 | 0.0 | 93.48 Neigh | 0.12751 | 0.12751 | 0.12751 | 0.0 | 1.12 Comm | 0.15412 | 0.15412 | 0.15412 | 0.0 | 1.36 Output | 0.00060987 | 0.00060987 | 0.00060987 | 0.0 | 0.01 Modify | 0.0021999 | 0.0021999 | 0.0021999 | 0.0 | 0.02 Other | | 0.4566 | | | 4.01 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: 74882 ave 74882 max 74882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74882 Ave neighs/atom = 645.534 Neighbor list builds = 58 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1907878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1907878 -200.63119 -200.63119 -5.5836439 -9.5559044 21.378579 -28.573607 -200.63119 0 1907900 -200.63132 -200.63132 2.1309752 3.6722851 -0.066563794 2.7872044 -200.63132 0 1908000 -200.63133 -200.63133 0.12182778 0.51052928 -0.0053813284 -0.13966461 -200.63133 0 1908100 -200.63133 -200.63133 0.032048893 -0.37318525 -0.19850063 0.66783256 -200.63133 0 1908200 -200.63134 -200.63134 0.15690735 -0.01130458 0.55236294 -0.070336317 -200.63134 0 1908300 -200.63134 -200.63134 0.004930782 0.017214383 0.0048493566 -0.0072713936 -200.63134 0 1908400 -200.63134 -200.63134 0.0035319083 -0.01128086 0.014074979 0.0078016057 -200.63134 0 1908500 -200.63134 -200.63134 0.0012286271 -0.0022088979 0.0058148576 7.9921699e-05 -200.63134 0 1908599 -200.63134 -200.63134 -3.944572e-06 -1.570918e-06 -6.7190596e-06 -3.5437384e-06 -200.63134 0 Loop time of 7.56546 on 1 procs for 721 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.631191699 -200.631335664 -200.631335664 Force two-norm initial, final = 0.151448 2.25541e-07 Force max component initial, final = 0.11572 5.95841e-08 Final line search alpha, max atom move = 1 5.95841e-08 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0716 | 7.0716 | 7.0716 | 0.0 | 93.47 Neigh | 0.098852 | 0.098852 | 0.098852 | 0.0 | 1.31 Comm | 0.10322 | 0.10322 | 0.10322 | 0.0 | 1.36 Output | 0.00039482 | 0.00039482 | 0.00039482 | 0.0 | 0.01 Modify | 0.0014539 | 0.0014539 | 0.0014539 | 0.0 | 0.02 Other | | 0.2899 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74850 ave 74850 max 74850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74850 Ave neighs/atom = 645.259 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 : 1908599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1908599 -200.63127 -200.63127 0.1229428 -26.086165 25.837532 0.61746177 -200.63127 0 1908600 -200.63129 -200.63129 -0.16781747 1.0959164 -1.5516449 -0.047723908 -200.63129 0 1908700 -200.6313 -200.6313 -0.41229068 0.092516113 -0.58347326 -0.74591489 -200.6313 0 1908800 -200.6313 -200.6313 0.036445796 0.090595254 -0.042769924 0.061512059 -200.6313 0 1908900 -200.6313 -200.6313 -0.058654386 -0.23970488 0.16159697 -0.097855248 -200.6313 0 1909000 -200.6313 -200.6313 -0.0049140781 -0.0047425722 -0.0059990259 -0.0040006363 -200.6313 0 1909100 -200.6313 -200.6313 1.3831782e-05 -8.2438297e-05 -2.7270515e-05 0.00015120416 -200.6313 0 1909200 -200.6313 -200.6313 -2.1220135e-06 -3.4930836e-07 -1.1992067e-05 5.9753348e-06 -200.6313 0 1909249 -200.6313 -200.6313 -1.5714514e-08 -4.0111211e-08 -3.1920299e-08 2.4887967e-08 -200.6313 0 Loop time of 6.80839 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 = -200.631272105 -200.631298987 -200.631298987 Force two-norm initial, final = 0.148845 6.19375e-10 Force max component initial, final = 0.105641 1.62464e-10 Final line search alpha, max atom move = 1 1.62464e-10 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4092 | 6.4092 | 6.4092 | 0.0 | 94.14 Neigh | 0.037867 | 0.037867 | 0.037867 | 0.0 | 0.56 Comm | 0.11242 | 0.11242 | 0.11242 | 0.0 | 1.65 Output | 0.00038266 | 0.00038266 | 0.00038266 | 0.0 | 0.01 Modify | 0.0013592 | 0.0013592 | 0.0013592 | 0.0 | 0.02 Other | | 0.2472 | | | 3.63 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: 74878 ave 74878 max 74878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74878 Ave neighs/atom = 645.5 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1909249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1909249 -200.6165 -200.6165 4.8863285 -41.297988 28.88003 27.076944 -200.6165 0 1909300 -200.61665 -200.61665 -0.33099087 -1.6633052 2.4204767 -1.750144 -200.61665 0 1909400 -200.61666 -200.61666 -0.27219339 -0.21398801 -0.43141311 -0.17117905 -200.61666 0 1909500 -200.61666 -200.61666 0.0002104058 -0.31346823 0.10475726 0.20934218 -200.61666 0 1909600 -200.61666 -200.61666 -0.10161494 -0.096628795 -0.14571684 -0.06249917 -200.61666 0 1909700 -200.61666 -200.61666 0.0019154204 0.0016025642 0.0037605011 0.00038319586 -200.61666 0 1909800 -200.61666 -200.61666 0.00014318315 8.5505973e-05 0.0004914544 -0.00014741094 -200.61666 0 1909877 -200.61666 -200.61666 3.0336081e-06 -3.1932374e-06 1.2035427e-05 2.5863503e-07 -200.61666 0 Loop time of 6.56935 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 = -200.616500661 -200.616656742 -200.616656742 Force two-norm initial, final = 0.232746 7.27442e-08 Force max component initial, final = 0.167244 4.87323e-08 Final line search alpha, max atom move = 1 4.87323e-08 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1448 | 6.1448 | 6.1448 | 0.0 | 93.54 Neigh | 0.090355 | 0.090355 | 0.090355 | 0.0 | 1.38 Comm | 0.11792 | 0.11792 | 0.11792 | 0.0 | 1.79 Output | 0.00034499 | 0.00034499 | 0.00034499 | 0.0 | 0.01 Modify | 0.0094001 | 0.0094001 | 0.0094001 | 0.0 | 0.14 Other | | 0.2065 | | | 3.14 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: 74806 ave 74806 max 74806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74806 Ave neighs/atom = 644.879 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 : 1909877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1909877 -200.58974 -200.58974 8.827423 -52.630366 30.533319 48.579316 -200.58974 0 1909900 -200.59011 -200.59011 2.2105281 -0.076621664 3.0139506 3.6942555 -200.59011 0 1910000 -200.59016 -200.59016 0.62580472 0.80376301 1.4050466 -0.33139545 -200.59016 0 1910100 -200.59016 -200.59016 -0.0893891 -0.18129327 -0.20552692 0.11865289 -200.59016 0 1910200 -200.59016 -200.59016 -0.53093392 -0.65177572 -0.59508057 -0.34594547 -200.59016 0 1910300 -200.59016 -200.59016 0.0072101627 0.0012680872 0.0057288274 0.014633574 -200.59016 0 1910400 -200.59016 -200.59016 0.00011432198 0.00051489028 0.00034250504 -0.00051442939 -200.59016 0 1910500 -200.59016 -200.59016 8.7736836e-06 -4.9520704e-05 0.00010465429 -2.8812538e-05 -200.59016 0 1910600 -200.59016 -200.59016 -1.0419229e-07 -5.7404116e-07 -5.9428801e-07 8.557523e-07 -200.59016 0 1910696 -200.59016 -200.59016 -1.6315588e-08 -1.7008698e-08 2.8616242e-08 -6.055431e-08 -200.59016 0 Loop time of 8.59606 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 = -200.589744234 -200.590164199 -200.590164199 Force two-norm initial, final = 0.317761 2.80167e-10 Force max component initial, final = 0.213145 2.45208e-10 Final line search alpha, max atom move = 1 2.45208e-10 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9869 | 7.9869 | 7.9869 | 0.0 | 92.91 Neigh | 0.084936 | 0.084936 | 0.084936 | 0.0 | 0.99 Comm | 0.11478 | 0.11478 | 0.11478 | 0.0 | 1.34 Output | 0.00046992 | 0.00046992 | 0.00046992 | 0.0 | 0.01 Modify | 0.0016644 | 0.0016644 | 0.0016644 | 0.0 | 0.02 Other | | 0.4073 | | | 4.74 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: 74738 ave 74738 max 74738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74738 Ave neighs/atom = 644.293 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 : 1910696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1910696 -200.55478 -200.55478 11.674746 -59.894087 30.664277 64.254049 -200.55478 0 1910700 -200.55517 -200.55517 2.166059 -15.420896 -42.614011 64.533084 -200.55517 0 1910800 -200.55546 -200.55546 1.478526 2.6597791 0.88787341 0.88792536 -200.55546 0 1910900 -200.55546 -200.55546 0.081367689 0.24401568 0.30908549 -0.3089981 -200.55546 0 1911000 -200.55546 -200.55546 0.0084484027 0.097792131 0.047826713 -0.12027364 -200.55546 0 1911100 -200.55546 -200.55546 -0.0060801997 0.0034839562 0.00040138762 -0.022125943 -200.55546 0 1911200 -200.55546 -200.55546 0.0031271792 0.0037379675 0.0015959364 0.0040476336 -200.55546 0 1911300 -200.55546 -200.55546 -0.0015094582 -0.026271892 0.026254257 -0.0045107401 -200.55546 0 1911366 -200.55546 -200.55546 -0.021067684 -0.023675735 -0.029494748 -0.010032571 -200.55546 0 Loop time of 7.18928 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 = -200.554778687 -200.555463006 -200.555463006 Force two-norm initial, final = 0.380307 0.000159321 Force max component initial, final = 0.26024 0.000119446 Final line search alpha, max atom move = 1 0.000119446 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5571 | 6.5571 | 6.5571 | 0.0 | 91.21 Neigh | 0.20838 | 0.20838 | 0.20838 | 0.0 | 2.90 Comm | 0.12077 | 0.12077 | 0.12077 | 0.0 | 1.68 Output | 0.00038791 | 0.00038791 | 0.00038791 | 0.0 | 0.01 Modify | 0.0095601 | 0.0095601 | 0.0095601 | 0.0 | 0.13 Other | | 0.2931 | | | 4.08 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: 74730 ave 74730 max 74730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74730 Ave neighs/atom = 644.224 Neighbor list builds = 75 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 : 1911366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1911366 -200.58635 -200.58635 -10.214719 1.930337 23.221397 -55.795893 -200.58635 0 1911400 -200.58679 -200.58679 -4.1106075 -5.7579356 -3.8916646 -2.6822224 -200.58679 0 1911500 -200.58684 -200.58684 -1.0225584 -2.9404993 0.18917919 -0.31635527 -200.58684 0 1911600 -200.58685 -200.58685 -0.12730494 -0.067665127 -0.29553029 -0.018719404 -200.58685 0 1911700 -200.58685 -200.58685 0.51751043 1.554673 0.13521396 -0.13735564 -200.58685 0 1911800 -200.58685 -200.58685 -0.15674664 -0.13207491 -0.26025834 -0.077906678 -200.58685 0 1911900 -200.58685 -200.58685 0.0081394083 0.021502979 0.042233081 -0.039317836 -200.58685 0 1912000 -200.58685 -200.58685 0.01058854 0.02383257 0.0037923207 0.0041407285 -200.58685 0 1912100 -200.58685 -200.58685 -0.00065045014 -0.0031329187 -0.004106692 0.0052882603 -200.58685 0 1912200 -200.58685 -200.58685 -0.0011966801 -0.00062400096 -0.0034935995 0.00052756017 -200.58685 0 1912300 -200.58685 -200.58685 -5.4030366e-05 -2.9229658e-05 0.00013426415 -0.00026712559 -200.58685 0 1912400 -200.58685 -200.58685 -0.00023851608 -0.00024844462 -0.00015206189 -0.00031504174 -200.58685 0 1912500 -200.58685 -200.58685 1.6512861e-07 4.6596423e-08 3.2582192e-07 1.229675e-07 -200.58685 0 1912512 -200.58685 -200.58685 -4.7960906e-09 -1.0487529e-07 7.7247304e-08 1.3239716e-08 -200.58685 0 Loop time of 12.2719 on 1 procs for 1146 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.586352986 -200.586850668 -200.586850668 Force two-norm initial, final = 0.248942 1.76649e-09 Force max component initial, final = 0.226006 4.24769e-10 Final line search alpha, max atom move = 0.5 2.12385e-10 Iterations, force evaluations = 1146 2292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.197 | 11.197 | 11.197 | 0.0 | 91.24 Neigh | 0.3293 | 0.3293 | 0.3293 | 0.0 | 2.68 Comm | 0.17682 | 0.17682 | 0.17682 | 0.0 | 1.44 Output | 0.00069404 | 0.00069404 | 0.00069404 | 0.0 | 0.01 Modify | 0.0023556 | 0.0023556 | 0.0023556 | 0.0 | 0.02 Other | | 0.5653 | | | 4.61 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: 74730 ave 74730 max 74730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74730 Ave neighs/atom = 644.224 Neighbor list builds = 112 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1912512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1912512 -200.55115 -200.55115 11.664194 -63.291024 34.111466 64.17214 -200.55115 0 1912600 -200.55184 -200.55184 -0.34771695 -0.49789782 2.5074896 -3.0527427 -200.55184 0 1912700 -200.55184 -200.55184 0.20592368 -0.0019549077 0.5886105 0.031115442 -200.55184 0 1912800 -200.55184 -200.55184 -0.088547047 -0.073498256 -0.17362031 -0.01852258 -200.55184 0 1912900 -200.55184 -200.55184 0.0006372563 -0.0002756194 0.0018769082 0.00031048007 -200.55184 0 1913000 -200.55184 -200.55184 -0.00078331501 -0.0019278988 -0.00076458475 0.00034253852 -200.55184 0 1913100 -200.55184 -200.55184 5.3976796e-06 8.7150342e-05 -8.4951448e-05 1.3994144e-05 -200.55184 0 1913102 -200.55184 -200.55184 -3.3603755e-05 -0.00012525146 -6.1616877e-05 8.6057076e-05 -200.55184 0 Loop time of 6.30608 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 = -200.551147993 -200.551840623 -200.551840623 Force two-norm initial, final = 0.393726 6.94629e-07 Force max component initial, final = 0.25991 5.07533e-07 Final line search alpha, max atom move = 1 5.07533e-07 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8136 | 5.8136 | 5.8136 | 0.0 | 92.19 Neigh | 0.139 | 0.139 | 0.139 | 0.0 | 2.20 Comm | 0.095666 | 0.095666 | 0.095666 | 0.0 | 1.52 Output | 0.0085797 | 0.0085797 | 0.0085797 | 0.0 | 0.14 Modify | 0.0012145 | 0.0012145 | 0.0012145 | 0.0 | 0.02 Other | | 0.248 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74682 ave 74682 max 74682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74682 Ave neighs/atom = 643.81 Neighbor list builds = 60 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 : 1913102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1913102 -200.51465 -200.51465 12.292644 -62.076064 31.089086 67.864911 -200.51465 0 1913200 -200.51536 -200.51536 0.55144484 -0.60053257 1.6841642 0.57070288 -200.51536 0 1913300 -200.51538 -200.51538 -0.16210707 -0.283236 -0.557771 0.35468579 -200.51538 0 1913400 -200.51538 -200.51538 0.12494747 0.27336758 0.098635842 0.0028390009 -200.51538 0 1913500 -200.51538 -200.51538 0.35611117 0.59175265 0.31809003 0.15849084 -200.51538 0 1913600 -200.51538 -200.51538 -0.011603722 -0.046872105 0.0079875387 0.0040734005 -200.51538 0 1913700 -200.51538 -200.51538 0.011758358 0.0061342304 0.016049595 0.013091248 -200.51538 0 1913800 -200.51538 -200.51538 0.01484525 0.0052891067 0.0055279985 0.033718645 -200.51538 0 1913900 -200.51538 -200.51538 0.0011762229 0.00029952009 -0.00088106046 0.0041102092 -200.51538 0 1914000 -200.51538 -200.51538 0.00038244088 0.00082159253 0.0010134181 -0.00068768802 -200.51538 0 1914100 -200.51538 -200.51538 -0.0014971721 -0.0019998167 -0.0011053051 -0.0013863945 -200.51538 0 1914159 -200.51538 -200.51538 3.9183086e-08 8.5274189e-06 -6.8919468e-06 -1.5179228e-06 -200.51538 0 Loop time of 11.3174 on 1 procs for 1057 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.514647973 -200.515382998 -200.515382998 Force two-norm initial, final = 0.396926 2.06018e-07 Force max component initial, final = 0.274896 4.68097e-08 Final line search alpha, max atom move = 0.5 2.34049e-08 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.378 | 10.378 | 10.378 | 0.0 | 91.70 Neigh | 0.27934 | 0.27934 | 0.27934 | 0.0 | 2.47 Comm | 0.18268 | 0.18268 | 0.18268 | 0.0 | 1.61 Output | 0.00059104 | 0.00059104 | 0.00059104 | 0.0 | 0.01 Modify | 0.0021281 | 0.0021281 | 0.0021281 | 0.0 | 0.02 Other | | 0.4747 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74482 ave 74482 max 74482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74482 Ave neighs/atom = 642.086 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 : 1914159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1914159 -200.48014 -200.48014 11.838205 -55.941055 26.91418 64.54149 -200.48014 0 1914200 -200.48076 -200.48076 1.9774156 1.2186205 4.1717843 0.54184205 -200.48076 0 1914300 -200.4808 -200.4808 -0.46295255 -0.79308749 -0.47733446 -0.11843569 -200.4808 0 1914400 -200.4808 -200.4808 0.05224677 -0.0021264486 0.058620286 0.10024647 -200.4808 0 1914500 -200.4808 -200.4808 -0.014212835 0.029809832 0.017788642 -0.090236977 -200.4808 0 1914600 -200.4808 -200.4808 0.023128347 0.059431176 -0.004140884 0.014094749 -200.4808 0 1914700 -200.4808 -200.4808 -0.007745504 -0.0083264308 -0.019242763 0.0043326822 -200.4808 0 1914800 -200.4808 -200.4808 0.0092073859 0.016196538 0.007710477 0.0037151428 -200.4808 0 1914900 -200.4808 -200.4808 0.0032951932 -0.015942604 0.011290404 0.014537779 -200.4808 0 1914921 -200.4808 -200.4808 0.00090789798 0.0025951488 -0.00026649805 0.00039504316 -200.4808 0 Loop time of 8.10007 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 = -200.480143974 -200.480796715 -200.480796715 Force two-norm initial, final = 0.366357 2.23632e-05 Force max component initial, final = 0.261463 1.05175e-05 Final line search alpha, max atom move = 1 1.05175e-05 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4923 | 7.4923 | 7.4923 | 0.0 | 92.50 Neigh | 0.17125 | 0.17125 | 0.17125 | 0.0 | 2.11 Comm | 0.13283 | 0.13283 | 0.13283 | 0.0 | 1.64 Output | 0.00047803 | 0.00047803 | 0.00047803 | 0.0 | 0.01 Modify | 0.0015528 | 0.0015528 | 0.0015528 | 0.0 | 0.02 Other | | 0.3016 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74302 ave 74302 max 74302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74302 Ave neighs/atom = 640.534 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 : 1914921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1914921 -200.45032 -200.45032 10.155133 -47.427134 21.873095 56.019438 -200.45032 0 1915000 -200.45079 -200.45079 -0.85704337 0.88435955 -3.2368631 -0.21862651 -200.45079 0 1915100 -200.4508 -200.4508 1.2643119 0.20533182 1.2157344 2.3718696 -200.4508 0 1915200 -200.4508 -200.4508 -0.1269478 -0.1062674 -0.22699404 -0.047581958 -200.4508 0 1915300 -200.4508 -200.4508 0.035785774 0.034540231 0.024532912 0.048284178 -200.4508 0 1915400 -200.4508 -200.4508 -0.009990658 0.074303719 -0.069814651 -0.034461042 -200.4508 0 1915500 -200.4508 -200.4508 -0.023074596 0.028004302 -0.054738315 -0.042489774 -200.4508 0 1915600 -200.4508 -200.4508 0.01866075 0.032563364 0.01493162 0.0084872664 -200.4508 0 1915700 -200.4508 -200.4508 -0.0047618062 -0.017408271 -0.040730115 0.043852967 -200.4508 0 1915800 -200.4508 -200.4508 -0.009974758 -0.009290142 -0.0046538835 -0.015980248 -200.4508 0 1915900 -200.4508 -200.4508 -0.016581917 -0.0083840351 -0.012021131 -0.029340585 -200.4508 0 1916000 -200.4508 -200.4508 -0.0081262691 -0.012014362 -0.0081836495 -0.0041807955 -200.4508 0 1916100 -200.4508 -200.4508 -0.0069520172 -0.0047585277 -0.0076625869 -0.0084349371 -200.4508 0 1916200 -200.4508 -200.4508 0.00060937969 0.00045360566 0.00055661894 0.00081791449 -200.4508 0 1916300 -200.4508 -200.4508 2.2090694e-05 -0.00016395607 -3.3047528e-05 0.00026327568 -200.4508 0 1916400 -200.4508 -200.4508 -6.8680585e-07 -5.0246734e-06 -5.3757674e-07 3.5018326e-06 -200.4508 0 1916447 -200.4508 -200.4508 5.485466e-07 5.9742969e-07 5.5157868e-07 4.9663143e-07 -200.4508 0 Loop time of 16.199 on 1 procs for 1526 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.450320907 -200.450804168 -200.450804168 Force two-norm initial, final = 0.313443 4.53396e-09 Force max component initial, final = 0.226961 2.42129e-09 Final line search alpha, max atom move = 1 2.42129e-09 Iterations, force evaluations = 1526 3050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.974 | 14.974 | 14.974 | 0.0 | 92.44 Neigh | 0.29655 | 0.29655 | 0.29655 | 0.0 | 1.83 Comm | 0.24654 | 0.24654 | 0.24654 | 0.0 | 1.52 Output | 0.00086212 | 0.00086212 | 0.00086212 | 0.0 | 0.01 Modify | 0.0030799 | 0.0030799 | 0.0030799 | 0.0 | 0.02 Other | | 0.6776 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74258 ave 74258 max 74258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74258 Ave neighs/atom = 640.155 Neighbor list builds = 99 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 : 1916447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1916447 -200.42718 -200.42718 7.8381626 -36.242059 16.229008 43.527538 -200.42718 0 1916500 -200.42745 -200.42745 1.28549 0.98831423 2.7464742 0.12168154 -200.42745 0 1916600 -200.42747 -200.42747 -0.056660887 -0.0013489334 -0.1901963 0.021562576 -200.42747 0 1916700 -200.42747 -200.42747 -0.1300553 -0.12896388 -0.072364284 -0.18883773 -200.42747 0 1916800 -200.42747 -200.42747 -0.14677521 -0.91831865 0.73601552 -0.2580225 -200.42747 0 1916900 -200.42747 -200.42747 -0.017344178 -0.031927741 -0.01471061 -0.0053941813 -200.42747 0 1917000 -200.42747 -200.42747 -0.0018835007 -0.0019840609 -0.0023544231 -0.0013120182 -200.42747 0 1917100 -200.42747 -200.42747 0.00062473064 0.00085625602 0.00082038228 0.00019755362 -200.42747 0 1917179 -200.42747 -200.42747 -1.6434386e-05 4.838831e-06 -8.8315068e-05 3.4173078e-05 -200.42747 0 Loop time of 7.82713 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 = linesearch alpha is zero Energy initial, next-to-last, final = -200.427177598 -200.427469395 -200.427469395 Force two-norm initial, final = 0.241206 2.78945e-06 Force max component initial, final = 0.176367 5.66729e-07 Final line search alpha, max atom move = 0.5 2.83364e-07 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2331 | 7.2331 | 7.2331 | 0.0 | 92.41 Neigh | 0.18855 | 0.18855 | 0.18855 | 0.0 | 2.41 Comm | 0.11806 | 0.11806 | 0.11806 | 0.0 | 1.51 Output | 0.00040984 | 0.00040984 | 0.00040984 | 0.0 | 0.01 Modify | 0.0015216 | 0.0015216 | 0.0015216 | 0.0 | 0.02 Other | | 0.2855 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74366 ave 74366 max 74366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74366 Ave neighs/atom = 641.086 Neighbor list builds = 62 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 : 1917179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1917179 -200.41213 -200.41213 5.0879289 -23.150541 10.137726 28.276601 -200.41213 0 1917200 -200.41224 -200.41224 -4.6610012 -5.0119816 -6.4292141 -2.541808 -200.41224 0 1917300 -200.41225 -200.41225 0.87721389 1.1234408 0.26480864 1.2433922 -200.41225 0 1917400 -200.41226 -200.41226 -0.34984926 -0.4146976 -0.18922403 -0.44562613 -200.41226 0 1917500 -200.41226 -200.41226 -0.30187828 -0.26671325 -0.26232163 -0.37659995 -200.41226 0 1917600 -200.41226 -200.41226 -0.10180163 -0.11589603 0.081189141 -0.27069799 -200.41226 0 1917700 -200.41226 -200.41226 0.014145776 -0.00059594116 0.0060324969 0.037000774 -200.41226 0 1917800 -200.41226 -200.41226 -0.00049610924 0.0013973011 -0.0011466305 -0.0017389983 -200.41226 0 1917900 -200.41226 -200.41226 -1.7256011e-05 -3.7853474e-05 -3.4599157e-05 2.0684597e-05 -200.41226 0 1917934 -200.41226 -200.41226 1.0358265e-06 5.7164703e-06 -4.4618718e-06 1.852881e-06 -200.41226 0 Loop time of 8.0061 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 = linesearch alpha is zero Energy initial, next-to-last, final = -200.412133917 -200.412258629 -200.412258629 Force two-norm initial, final = 0.155333 6.52353e-07 Force max component initial, final = 0.114581 1.52952e-07 Final line search alpha, max atom move = 0.5 7.64761e-08 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4155 | 7.4155 | 7.4155 | 0.0 | 92.62 Neigh | 0.12957 | 0.12957 | 0.12957 | 0.0 | 1.62 Comm | 0.12596 | 0.12596 | 0.12596 | 0.0 | 1.57 Output | 0.00045633 | 0.00045633 | 0.00045633 | 0.0 | 0.01 Modify | 0.0015686 | 0.0015686 | 0.0015686 | 0.0 | 0.02 Other | | 0.333 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9394 ave 9394 max 9394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74358 ave 74358 max 74358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74358 Ave neighs/atom = 641.017 Neighbor list builds = 46 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1917934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1917934 -200.40601 -200.40601 2.0898131 -9.4020631 4.277527 11.393975 -200.40601 0 1918000 -200.40603 -200.40603 -0.040055599 -0.267209 0.13128647 0.015755732 -200.40603 0 1918100 -200.40603 -200.40603 -0.0036756579 -0.037941471 -0.15755031 0.18446481 -200.40603 0 1918200 -200.40603 -200.40603 0.16599005 0.12223635 0.20644089 0.16929292 -200.40603 0 1918300 -200.40603 -200.40603 -0.1504092 -0.38338153 0.1113843 -0.17923036 -200.40603 0 1918400 -200.40603 -200.40603 0.002682399 0.0032019498 0.0036617009 0.0011835463 -200.40603 0 1918500 -200.40603 -200.40603 0.00022958786 0.00015441854 0.0014025673 -0.00086822225 -200.40603 0 1918600 -200.40603 -200.40603 -1.3942293e-05 8.1055356e-05 -7.687061e-05 -4.6011625e-05 -200.40603 0 1918700 -200.40603 -200.40603 -2.0144424e-08 -5.8134809e-07 5.6466579e-07 -4.3750967e-08 -200.40603 0 1918800 -200.40603 -200.40603 2.0586833e-08 -3.4019799e-07 3.9090522e-07 1.105327e-08 -200.40603 0 1918900 -200.40603 -200.40603 -6.6649415e-09 -2.4981781e-09 -1.0904705e-08 -6.5919415e-09 -200.40603 0 1918956 -200.40603 -200.40603 -6.1385079e-10 -3.3854454e-10 -1.4539665e-09 -4.9041313e-11 -200.40603 0 Loop time of 10.6866 on 1 procs for 1022 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.406009226 -200.406033089 -200.406033089 Force two-norm initial, final = 0.063103 6.9683e-12 Force max component initial, final = 0.0461725 5.89196e-12 Final line search alpha, max atom move = 1 5.89196e-12 Iterations, force evaluations = 1022 2043 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.125 | 10.125 | 10.125 | 0.0 | 94.75 Neigh | 0.022995 | 0.022995 | 0.022995 | 0.0 | 0.22 Comm | 0.14956 | 0.14956 | 0.14956 | 0.0 | 1.40 Output | 0.00057888 | 0.00057888 | 0.00057888 | 0.0 | 0.01 Modify | 0.0020859 | 0.0020859 | 0.0020859 | 0.0 | 0.02 Other | | 0.3862 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74374 ave 74374 max 74374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74374 Ave neighs/atom = 641.155 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1918956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1918956 -200.40913 -200.40913 -1.1287787 4.4550976 -2.1163322 -5.7251014 -200.40913 0 1919000 -200.40914 -200.40914 -0.0067647857 -0.050533384 0.016916441 0.013322586 -200.40914 0 1919100 -200.40914 -200.40914 0.035056318 0.036249529 0.00022378341 0.068695641 -200.40914 0 1919200 -200.40914 -200.40914 0.0020839731 0.0072820522 -0.0032964867 0.0022663538 -200.40914 0 1919291 -200.40914 -200.40914 -0.00022347648 -0.0012510336 0.00087890715 -0.00029830297 -200.40914 0 Loop time of 3.52301 on 1 procs for 335 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.40913078 -200.409139028 -200.409139028 Force two-norm initial, final = 0.0311815 7.6114e-06 Force max component initial, final = 0.0232006 5.06957e-06 Final line search alpha, max atom move = 1 5.06957e-06 Iterations, force evaluations = 335 670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3225 | 3.3225 | 3.3225 | 0.0 | 94.31 Neigh | 0.019826 | 0.019826 | 0.019826 | 0.0 | 0.56 Comm | 0.052767 | 0.052767 | 0.052767 | 0.0 | 1.50 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.0006969 | 0.0006969 | 0.0006969 | 0.0 | 0.02 Other | | 0.127 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74390 ave 74390 max 74390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74390 Ave neighs/atom = 641.293 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 : 1919291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1919291 -200.42132 -200.42132 -4.0465933 18.421358 -8.0708051 -22.490333 -200.42132 0 1919300 -200.42138 -200.42138 0.49414721 -10.651396 6.358696 5.7751416 -200.42138 0 1919400 -200.4214 -200.4214 -0.2424665 0.25007164 -0.13196828 -0.84550286 -200.4214 0 1919500 -200.4214 -200.4214 -0.19222597 -0.024698022 -0.17013591 -0.38184399 -200.4214 0 1919600 -200.4214 -200.4214 -0.25123122 -0.38078777 -0.11043312 -0.26247277 -200.4214 0 1919700 -200.4214 -200.4214 -0.026487015 -0.023319066 0.11526201 -0.17140399 -200.4214 0 1919800 -200.4214 -200.4214 -0.015888608 -0.023488766 -0.017187749 -0.00698931 -200.4214 0 1919889 -200.4214 -200.4214 -0.0048580756 0.00083538991 -0.0015950378 -0.013814579 -200.4214 0 Loop time of 6.32668 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 = -200.421320012 -200.42140032 -200.42140032 Force two-norm initial, final = 0.123589 5.67976e-05 Force max component initial, final = 0.0911397 5.59844e-05 Final line search alpha, max atom move = 1 5.59844e-05 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8782 | 5.8782 | 5.8782 | 0.0 | 92.91 Neigh | 0.066599 | 0.066599 | 0.066599 | 0.0 | 1.05 Comm | 0.098981 | 0.098981 | 0.098981 | 0.0 | 1.56 Output | 0.00033593 | 0.00033593 | 0.00033593 | 0.0 | 0.01 Modify | 0.0012305 | 0.0012305 | 0.0012305 | 0.0 | 0.02 Other | | 0.2813 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74402 ave 74402 max 74402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74402 Ave neighs/atom = 641.397 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 : 1919889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1919889 -200.4419 -200.4419 -7.0296371 31.089725 -13.880255 -38.298382 -200.4419 0 1919900 -200.44208 -200.44208 -0.67026727 -0.94049348 -1.4938658 0.42355747 -200.44208 0 1920000 -200.44212 -200.44212 -0.21078852 -0.24278288 -0.1650828 -0.22449988 -200.44212 0 1920100 -200.44213 -200.44213 0.21066702 0.23291547 0.15998126 0.23910431 -200.44213 0 1920200 -200.44213 -200.44213 0.17267482 0.17867126 0.23908502 0.10026817 -200.44213 0 1920300 -200.44213 -200.44213 -0.0030260948 0.032427731 -0.0026479753 -0.03885804 -200.44213 0 1920400 -200.44213 -200.44213 -0.0024729879 -0.028304378 -0.028124946 0.04901036 -200.44213 0 1920500 -200.44213 -200.44213 0.020899293 -0.0048773888 0.039611111 0.027964157 -200.44213 0 1920595 -200.44213 -200.44213 2.9350845e-07 5.0904141e-06 -8.4050339e-07 -3.3693853e-06 -200.44213 0 Loop time of 7.47066 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.441900107 -200.442125433 -200.442125433 Force two-norm initial, final = 0.209802 1.12064e-06 Force max component initial, final = 0.155194 2.82053e-07 Final line search alpha, max atom move = 0.5 1.41027e-07 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8496 | 6.8496 | 6.8496 | 0.0 | 91.69 Neigh | 0.12243 | 0.12243 | 0.12243 | 0.0 | 1.64 Comm | 0.12803 | 0.12803 | 0.12803 | 0.0 | 1.71 Output | 0.00041819 | 0.00041819 | 0.00041819 | 0.0 | 0.01 Modify | 0.0014534 | 0.0014534 | 0.0014534 | 0.0 | 0.02 Other | | 0.3687 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74358 ave 74358 max 74358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74358 Ave neighs/atom = 641.017 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 : 1920595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1920595 -200.46966 -200.46966 -9.1965304 42.596574 -19.51768 -50.668485 -200.46966 0 1920600 -200.46991 -200.46991 -18.933045 -5.649297 -38.678491 -12.471347 -200.46991 0 1920700 -200.47007 -200.47007 -0.1190204 -0.28162463 -0.17498271 0.099546155 -200.47007 0 1920800 -200.47007 -200.47007 -0.033176952 -0.11264187 0.039636372 -0.026525361 -200.47007 0 1920900 -200.47007 -200.47007 0.0028189239 0.0022460585 0.00076969258 0.0054410206 -200.47007 0 1921000 -200.47007 -200.47007 -4.160798e-05 -3.0863844e-05 4.9911815e-05 -0.00014387191 -200.47007 0 1921100 -200.47007 -200.47007 -1.3751421e-06 7.5536352e-07 -5.4718746e-06 5.9108478e-07 -200.47007 0 1921200 -200.47007 -200.47007 -5.9647822e-07 1.109698e-07 -6.9478312e-07 -1.2056213e-06 -200.47007 0 1921292 -200.47007 -200.47007 -3.4611566e-08 -4.223476e-07 -6.379519e-07 9.564648e-07 -200.47007 0 Loop time of 7.4638 on 1 procs for 697 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.469659615 -200.470066705 -200.470066705 Force two-norm initial, final = 0.282487 4.97733e-09 Force max component initial, final = 0.205306 3.87594e-09 Final line search alpha, max atom move = 1 3.87594e-09 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9115 | 6.9115 | 6.9115 | 0.0 | 92.60 Neigh | 0.17034 | 0.17034 | 0.17034 | 0.0 | 2.28 Comm | 0.12093 | 0.12093 | 0.12093 | 0.0 | 1.62 Output | 0.00038242 | 0.00038242 | 0.00038242 | 0.0 | 0.01 Modify | 0.001426 | 0.001426 | 0.001426 | 0.0 | 0.02 Other | | 0.2592 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74314 ave 74314 max 74314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74314 Ave neighs/atom = 640.638 Neighbor list builds = 56 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1921292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1921292 -200.50278 -200.50278 -11.075592 51.570369 -24.632894 -60.164251 -200.50278 0 1921300 -200.50317 -200.50317 1.48398 2.0744808 4.2277386 -1.8502792 -200.50317 0 1921400 -200.50335 -200.50335 0.15725811 0.32057731 0.73992503 -0.58872802 -200.50335 0 1921500 -200.50336 -200.50336 0.9629467 1.220817 1.7209053 -0.052882156 -200.50336 0 1921600 -200.50336 -200.50336 0.075994318 -0.26614762 0.13495666 0.35917392 -200.50336 0 1921700 -200.50336 -200.50336 -0.084465772 -0.14324712 -0.11272699 0.0025767919 -200.50336 0 1921800 -200.50337 -200.50337 -0.064936075 0.014147298 0.0044286934 -0.21338422 -200.50337 0 1921900 -200.50337 -200.50337 0.0049472739 -0.005905946 -0.0086166072 0.029364375 -200.50337 0 1922000 -200.50337 -200.50337 -0.0089078552 0.011367247 -0.0083264797 -0.029764333 -200.50337 0 1922100 -200.50337 -200.50337 0.011583373 0.018997597 0.012076769 0.0036757518 -200.50337 0 1922200 -200.50337 -200.50337 0.0011819751 -0.011849508 -0.0043129083 0.019708342 -200.50337 0 1922300 -200.50337 -200.50337 0.0018138449 0.0094972059 0.0048971712 -0.0089528425 -200.50337 0 1922400 -200.50337 -200.50337 -0.0066759273 -0.025257665 -0.026065232 0.031295115 -200.50337 0 1922500 -200.50337 -200.50337 -8.2336295e-06 5.8603185e-05 -7.2476141e-05 -1.0827932e-05 -200.50337 0 1922600 -200.50337 -200.50337 -2.2354727e-05 -3.1380273e-05 -2.6721773e-05 -8.9621347e-06 -200.50337 0 1922700 -200.50337 -200.50337 -1.0778808e-05 -1.2362488e-05 -8.6265102e-06 -1.1347425e-05 -200.50337 0 1922800 -200.50337 -200.50337 -2.6607646e-09 1.0758759e-09 -9.6391218e-09 5.8095201e-10 -200.50337 0 1922900 -200.50337 -200.50337 -1.2315103e-09 -1.1922925e-09 -1.276934e-09 -1.2253045e-09 -200.50337 0 1922971 -200.50337 -200.50337 9.333228e-10 6.7901033e-10 1.8348525e-09 2.8610556e-10 -200.50337 0 Loop time of 18.2371 on 1 procs for 1679 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.502781389 -200.503365097 -200.503365097 Force two-norm initial, final = 0.339547 8.32879e-12 Force max component initial, final = 0.243761 7.43458e-12 Final line search alpha, max atom move = 1 7.43458e-12 Iterations, force evaluations = 1679 3357 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.491 | 16.491 | 16.491 | 0.0 | 90.42 Neigh | 0.65637 | 0.65637 | 0.65637 | 0.0 | 3.60 Comm | 0.32947 | 0.32947 | 0.32947 | 0.0 | 1.81 Output | 0.009187 | 0.009187 | 0.009187 | 0.0 | 0.05 Modify | 0.0034151 | 0.0034151 | 0.0034151 | 0.0 | 0.02 Other | | 0.748 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74310 ave 74310 max 74310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74310 Ave neighs/atom = 640.603 Neighbor list builds = 223 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 : 1922971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1922971 -200.53884 -200.53884 -11.769327 58.299867 -28.812526 -64.795324 -200.53884 0 1923000 -200.53943 -200.53943 2.0207674 -0.51106517 1.0461013 5.5272659 -200.53943 0 1923100 -200.53952 -200.53952 -0.093206955 -1.5450476 1.6888037 -0.42337693 -200.53952 0 1923200 -200.53953 -200.53953 0.18356789 -0.0060765211 0.012566579 0.54421361 -200.53953 0 1923300 -200.53953 -200.53953 0.42464801 0.1882882 0.76007157 0.32558427 -200.53953 0 1923400 -200.53953 -200.53953 -0.54407732 -0.99908464 -0.49697047 -0.13617686 -200.53953 0 1923500 -200.53953 -200.53953 -0.055964996 0.022704489 -0.049892743 -0.14070673 -200.53953 0 1923600 -200.53953 -200.53953 0.009355085 0.011596172 0.046977793 -0.030508711 -200.53953 0 1923700 -200.53953 -200.53953 0.0013024572 0.0016196796 0.0014593979 0.00082829418 -200.53953 0 1923800 -200.53953 -200.53953 5.8722669e-06 5.5572655e-06 -8.2212274e-05 9.4271809e-05 -200.53953 0 1923900 -200.53953 -200.53953 1.814433e-08 2.4807082e-09 6.1274456e-08 -9.322173e-09 -200.53953 0 1924000 -200.53953 -200.53953 -2.7213831e-09 -1.4730378e-09 -3.5661728e-09 -3.1249387e-09 -200.53953 0 1924100 -200.53953 -200.53953 1.4611932e-09 1.8731662e-09 2.0535229e-09 4.5689043e-10 -200.53953 0 1924134 -200.53953 -200.53953 -1.064004e-09 -2.3830248e-09 -4.1509229e-10 -3.9389478e-10 -200.53953 0 Loop time of 12.4434 on 1 procs for 1163 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.538836758 -200.539533534 -200.539533534 Force two-norm initial, final = 0.375439 1.13253e-11 Force max component initial, final = 0.262499 9.64986e-12 Final line search alpha, max atom move = 1 9.64986e-12 Iterations, force evaluations = 1163 2326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.409 | 11.409 | 11.409 | 0.0 | 91.69 Neigh | 0.3045 | 0.3045 | 0.3045 | 0.0 | 2.45 Comm | 0.23049 | 0.23049 | 0.23049 | 0.0 | 1.85 Output | 0.00073361 | 0.00073361 | 0.00073361 | 0.0 | 0.01 Modify | 0.0023773 | 0.0023773 | 0.0023773 | 0.0 | 0.02 Other | | 0.4963 | | | 3.99 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: 74570 ave 74570 max 74570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74570 Ave neighs/atom = 642.845 Neighbor list builds = 106 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1924134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1924134 -200.57473 -200.57473 -11.641806 61.337001 -32.170831 -64.091589 -200.57473 0 1924200 -200.57542 -200.57542 -0.18195287 0.11213912 0.10040282 -0.75840056 -200.57542 0 1924300 -200.57543 -200.57543 -0.096932629 -0.19160196 -0.12349012 0.024294194 -200.57543 0 1924400 -200.57543 -200.57543 -0.0094936598 0.060875618 -0.00018677933 -0.089169818 -200.57543 0 1924500 -200.57543 -200.57543 -0.0047966904 -0.0045250072 -0.041767267 0.031902203 -200.57543 0 1924529 -200.57543 -200.57543 0.005218834 0.0072248673 0.0094911461 -0.0010595112 -200.57543 0 Loop time of 4.29761 on 1 procs for 395 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.574732497 -200.575432836 -200.575432836 Force two-norm initial, final = 0.385639 6.72825e-05 Force max component initial, final = 0.259621 3.84508e-05 Final line search alpha, max atom move = 1 3.84508e-05 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8901 | 3.8901 | 3.8901 | 0.0 | 90.52 Neigh | 0.18993 | 0.18993 | 0.18993 | 0.0 | 4.42 Comm | 0.073755 | 0.073755 | 0.073755 | 0.0 | 1.72 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.01 Modify | 0.00082278 | 0.00082278 | 0.00082278 | 0.0 | 0.02 Other | | 0.1428 | | | 3.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74718 ave 74718 max 74718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74718 Ave neighs/atom = 644.121 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 : 1924529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1924529 -200.60684 -200.60684 -10.227168 60.431126 -34.396192 -56.716438 -200.60684 0 1924600 -200.60737 -200.60737 -5.9287587 -5.9385176 -6.6716659 -5.1760927 -200.60737 0 1924700 -200.60742 -200.60742 -0.067935212 -0.17057644 0.98870593 -1.0219351 -200.60742 0 1924800 -200.60742 -200.60742 -0.013163318 -0.013340395 0.017563076 -0.043712635 -200.60742 0 1924900 -200.60742 -200.60742 0.0035078876 -0.00083947072 0.0079790167 0.0033841168 -200.60742 0 1925000 -200.60742 -200.60742 -2.3455671e-05 -0.00034484736 -0.00033252328 0.00060700363 -200.60742 0 1925100 -200.60742 -200.60742 3.0871391e-05 2.8431931e-05 5.0372376e-05 1.3809865e-05 -200.60742 0 1925109 -200.60742 -200.60742 5.0037332e-06 7.4943314e-06 2.7823769e-06 4.7344914e-06 -200.60742 0 Loop time of 6.44997 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 = -200.606840926 -200.607418269 -200.607418269 Force two-norm initial, final = 0.366285 4.31952e-08 Force max component initial, final = 0.244767 3.03406e-08 Final line search alpha, max atom move = 1 3.03406e-08 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6843 | 5.6843 | 5.6843 | 0.0 | 88.13 Neigh | 0.42698 | 0.42698 | 0.42698 | 0.0 | 6.62 Comm | 0.10945 | 0.10945 | 0.10945 | 0.0 | 1.70 Output | 0.00035119 | 0.00035119 | 0.00035119 | 0.0 | 0.01 Modify | 0.0011585 | 0.0011585 | 0.0011585 | 0.0 | 0.02 Other | | 0.2277 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74762 ave 74762 max 74762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74762 Ave neighs/atom = 644.5 Neighbor list builds = 123 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 : 1925109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1925109 -200.63123 -200.63123 -7.7003298 55.152731 -35.271629 -42.982092 -200.63123 0 1925200 -200.63158 -200.63158 0.37742786 1.7390387 -0.082752864 -0.52400228 -200.63158 0 1925300 -200.63158 -200.63158 0.23424439 1.0101827 -0.29196596 -0.015483569 -200.63158 0 1925400 -200.63158 -200.63158 0.076671284 -0.44524182 0.2705129 0.40474278 -200.63158 0 1925500 -200.63159 -200.63159 -0.072049633 -0.020861533 0.0062494754 -0.20153684 -200.63159 0 1925600 -200.63159 -200.63159 -0.0059470166 -0.011517113 0.0090934818 -0.015417419 -200.63159 0 1925700 -200.63159 -200.63159 -0.018120057 -0.025295859 0.016719807 -0.045784118 -200.63159 0 1925733 -200.63159 -200.63159 0.0019590294 0.00023789915 0.0022939568 0.0033452323 -200.63159 0 Loop time of 6.62165 on 1 procs for 624 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.63122896 -200.631587638 -200.631587638 Force two-norm initial, final = 0.319075 2.66517e-05 Force max component initial, final = 0.223368 1.35496e-05 Final line search alpha, max atom move = 1 1.35496e-05 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1149 | 6.1149 | 6.1149 | 0.0 | 92.35 Neigh | 0.09808 | 0.09808 | 0.09808 | 0.0 | 1.48 Comm | 0.11539 | 0.11539 | 0.11539 | 0.0 | 1.74 Output | 0.00040889 | 0.00040889 | 0.00040889 | 0.0 | 0.01 Modify | 0.0012455 | 0.0012455 | 0.0012455 | 0.0 | 0.02 Other | | 0.2916 | | | 4.40 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: 74770 ave 74770 max 74770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74770 Ave neighs/atom = 644.569 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 : 1925733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1925733 -200.64412 -200.64412 -4.0520765 45.328964 -34.671027 -22.814166 -200.64412 0 1925800 -200.64425 -200.64425 0.52141651 0.66500875 0.36766938 0.53157139 -200.64425 0 1925900 -200.64425 -200.64425 -0.63254678 -0.40397305 -0.10785389 -1.3858134 -200.64425 0 1926000 -200.64426 -200.64426 -0.0038325502 -0.29027741 -0.1141548 0.39293456 -200.64426 0 1926100 -200.64426 -200.64426 0.3546265 0.26874143 0.22259867 0.57253941 -200.64426 0 1926200 -200.64426 -200.64426 -0.0024957414 -0.011673313 -0.014765569 0.018951658 -200.64426 0 1926300 -200.64426 -200.64426 -0.00054323452 -0.0005888941 -0.00025282854 -0.00078798093 -200.64426 0 1926400 -200.64426 -200.64426 2.6288127e-05 0.00046523448 -0.00023226734 -0.00015410276 -200.64426 0 1926500 -200.64426 -200.64426 -4.6570272e-08 -3.8563439e-07 2.8200214e-07 -3.6078568e-08 -200.64426 0 1926600 -200.64426 -200.64426 -2.0418412e-11 2.5986828e-10 2.1966749e-10 -5.40791e-10 -200.64426 0 1926621 -200.64426 -200.64426 4.5032601e-10 5.687391e-10 1.3005551e-10 6.5218341e-10 -200.64426 0 Loop time of 9.29123 on 1 procs for 888 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.64412245 -200.644257158 -200.644257158 Force two-norm initial, final = 0.249622 3.68219e-12 Force max component initial, final = 0.183569 2.6413e-12 Final line search alpha, max atom move = 1 2.6413e-12 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7463 | 8.7463 | 8.7463 | 0.0 | 94.14 Neigh | 0.045094 | 0.045094 | 0.045094 | 0.0 | 0.49 Comm | 0.15254 | 0.15254 | 0.15254 | 0.0 | 1.64 Output | 0.00052309 | 0.00052309 | 0.00052309 | 0.0 | 0.01 Modify | 0.0018504 | 0.0018504 | 0.0018504 | 0.0 | 0.02 Other | | 0.3449 | | | 3.71 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: 74882 ave 74882 max 74882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74882 Ave neighs/atom = 645.534 Neighbor list builds = 19 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1926621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1926621 -200.64251 -200.64251 0.54083164 31.651891 -32.606463 2.5770664 -200.64251 0 1926700 -200.64255 -200.64255 -0.3913255 -0.023103983 -0.20375446 -0.94711805 -200.64255 0 1926800 -200.64255 -200.64255 -0.26889835 -0.32685045 -0.31543641 -0.16440819 -200.64255 0 1926900 -200.64255 -200.64255 0.18184866 0.15798197 0.22969453 0.15786948 -200.64255 0 1927000 -200.64255 -200.64255 0.12893172 0.025798258 0.16597931 0.19501761 -200.64255 0 1927100 -200.64255 -200.64255 -0.0043553986 -0.0054121947 -0.0048014789 -0.0028525223 -200.64255 0 1927200 -200.64255 -200.64255 -0.00021485604 -0.00029684064 -0.00018737911 -0.00016034837 -200.64255 0 1927300 -200.64255 -200.64255 -1.7897999e-05 -1.3233143e-05 -2.2378682e-05 -1.8082174e-05 -200.64255 0 1927318 -200.64255 -200.64255 -2.6336164e-05 -1.4170439e-06 -2.7209085e-05 -5.0382363e-05 -200.64255 0 Loop time of 7.30865 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 = -200.642512513 -200.64254943 -200.64254943 Force two-norm initial, final = 0.184438 2.37233e-07 Force max component initial, final = 0.132042 2.04025e-07 Final line search alpha, max atom move = 1 2.04025e-07 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8748 | 6.8748 | 6.8748 | 0.0 | 94.06 Neigh | 0.02362 | 0.02362 | 0.02362 | 0.0 | 0.32 Comm | 0.12408 | 0.12408 | 0.12408 | 0.0 | 1.70 Output | 0.00040436 | 0.00040436 | 0.00040436 | 0.0 | 0.01 Modify | 0.0013645 | 0.0013645 | 0.0013645 | 0.0 | 0.02 Other | | 0.2844 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74902 ave 74902 max 74902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74902 Ave neighs/atom = 645.707 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 : 1927318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1927318 -200.62481 -200.62481 5.8154593 15.441817 -29.124101 31.128662 -200.62481 0 1927400 -200.62499 -200.62499 0.40045116 0.82093995 0.58768819 -0.20727466 -200.62499 0 1927500 -200.62499 -200.62499 0.074480658 -0.0088455193 -0.26990419 0.50219169 -200.62499 0 1927600 -200.62499 -200.62499 0.13372737 0.24532016 -0.14342932 0.29929127 -200.62499 0 1927700 -200.62499 -200.62499 -0.018679964 0.035746924 -0.011439319 -0.080347497 -200.62499 0 1927800 -200.62499 -200.62499 -0.0027100339 -0.0090377252 0.001298586 -0.0003909624 -200.62499 0 1927900 -200.62499 -200.62499 -3.5710749e-06 -1.3210774e-05 -6.7680476e-06 9.2655974e-06 -200.62499 0 1928000 -200.62499 -200.62499 -6.4854288e-07 8.4439356e-06 -3.8274945e-06 -6.5620698e-06 -200.62499 0 1928095 -200.62499 -200.62499 -2.9140977e-10 1.8155894e-08 7.8664294e-09 -2.6896552e-08 -200.62499 0 Loop time of 8.14458 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 = -200.624814353 -200.624990749 -200.624990749 Force two-norm initial, final = 0.185456 1.43915e-10 Force max component initial, final = 0.126058 1.08912e-10 Final line search alpha, max atom move = 1 1.08912e-10 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.555 | 7.555 | 7.555 | 0.0 | 92.76 Neigh | 0.063277 | 0.063277 | 0.063277 | 0.0 | 0.78 Comm | 0.12711 | 0.12711 | 0.12711 | 0.0 | 1.56 Output | 0.00044084 | 0.00044084 | 0.00044084 | 0.0 | 0.01 Modify | 0.0097992 | 0.0097992 | 0.0097992 | 0.0 | 0.12 Other | | 0.3889 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74914 ave 74914 max 74914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74914 Ave neighs/atom = 645.81 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 : 1928095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1928095 -200.59125 -200.59125 11.261657 -1.9537849 -24.513976 60.252732 -200.59125 0 1928100 -200.59161 -200.59161 -5.7479181 -9.1372579 -2.6484689 -5.4580275 -200.59161 0 1928200 -200.59182 -200.59182 -0.22225302 -0.43613926 0.16228625 -0.39290606 -200.59182 0 1928300 -200.59182 -200.59182 0.030626401 0.039861235 -0.022391107 0.074409075 -200.59182 0 1928400 -200.59182 -200.59182 0.10374947 0.13135755 0.13312794 0.046762925 -200.59182 0 1928500 -200.59183 -200.59183 -0.009775478 0.073076018 -0.023135436 -0.079267016 -200.59183 0 1928600 -200.59183 -200.59183 0.00082116094 0.0012063283 0.00068440832 0.00057274622 -200.59183 0 1928700 -200.59183 -200.59183 3.9608262e-05 -4.7656547e-05 5.0610028e-05 0.0001158713 -200.59183 0 1928800 -200.59183 -200.59183 -1.8877464e-09 -3.1053291e-08 7.4526523e-09 1.7937399e-08 -200.59183 0 1928860 -200.59183 -200.59183 1.4452413e-06 2.1316802e-06 5.8587555e-07 1.6181681e-06 -200.59183 0 Loop time of 8.19776 on 1 procs for 765 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 = -200.591247802 -200.591825491 -200.591825491 Force two-norm initial, final = 0.26805 1.1159e-08 Force max component initial, final = 0.24401 8.63394e-09 Final line search alpha, max atom move = 1 8.63394e-09 Iterations, force evaluations = 765 1529 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5449 | 7.5449 | 7.5449 | 0.0 | 92.04 Neigh | 0.19998 | 0.19998 | 0.19998 | 0.0 | 2.44 Comm | 0.12194 | 0.12194 | 0.12194 | 0.0 | 1.49 Output | 0.00043559 | 0.00043559 | 0.00043559 | 0.0 | 0.01 Modify | 0.0015666 | 0.0015666 | 0.0015666 | 0.0 | 0.02 Other | | 0.329 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74930 ave 74930 max 74930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74930 Ave neighs/atom = 645.948 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1928860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1928860 -200.54385 -200.54385 15.69385 -19.393815 -19.849161 86.324525 -200.54385 0 1928900 -200.54493 -200.54493 5.3845031 -4.6092462 14.373492 6.3892637 -200.54493 0 1929000 -200.54499 -200.54499 -0.00057263895 0.10612749 0.026282827 -0.13412823 -200.54499 0 1929100 -200.54499 -200.54499 0.1737716 0.19070069 -0.20371182 0.53432594 -200.54499 0 1929200 -200.54499 -200.54499 -0.041648578 -0.063501919 0.09412075 -0.15556456 -200.54499 0 1929300 -200.54499 -200.54499 -0.0038493083 -0.0029628955 -0.0048969507 -0.0036880788 -200.54499 0 1929400 -200.54499 -200.54499 -0.0070080007 -0.0089669537 -0.0062778271 -0.0057792213 -200.54499 0 1929500 -200.54499 -200.54499 0.0011309417 0.00036009301 0.0015031605 0.0015295717 -200.54499 0 1929600 -200.54499 -200.54499 6.9918055e-06 -0.00016219363 -0.00013393352 0.00031710256 -200.54499 0 1929700 -200.54499 -200.54499 -1.4741636e-07 -7.4290308e-07 6.8360536e-07 -3.8295137e-07 -200.54499 0 1929756 -200.54499 -200.54499 2.5883163e-09 7.0607832e-09 9.5782524e-10 -2.5365964e-10 -200.54499 0 Loop time of 9.5342 on 1 procs for 896 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.543849988 -200.544994438 -200.544994438 Force two-norm initial, final = 0.373765 2.9412e-11 Force max component initial, final = 0.349629 2.86054e-11 Final line search alpha, max atom move = 1 2.86054e-11 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7869 | 8.7869 | 8.7869 | 0.0 | 92.16 Neigh | 0.1939 | 0.1939 | 0.1939 | 0.0 | 2.03 Comm | 0.1834 | 0.1834 | 0.1834 | 0.0 | 1.92 Output | 0.00050092 | 0.00050092 | 0.00050092 | 0.0 | 0.01 Modify | 0.0018218 | 0.0018218 | 0.0018218 | 0.0 | 0.02 Other | | 0.3677 | | | 3.86 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: 74910 ave 74910 max 74910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74910 Ave neighs/atom = 645.776 Neighbor list builds = 62 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1929756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1929756 -200.486 -200.486 19.371765 -34.168004 -15.106562 107.38986 -200.486 0 1929800 -200.4876 -200.4876 1.0228011 -1.2216587 1.4828976 2.8071645 -200.4876 0 1929900 -200.48771 -200.48771 0.089880799 0.62261815 -1.1267776 0.77380182 -200.48771 0 1930000 -200.48772 -200.48772 0.017130069 0.022537647 -0.051712733 0.080565293 -200.48772 0 1930100 -200.48772 -200.48772 -0.017241936 0.014459293 -0.13715603 0.070970928 -200.48772 0 1930200 -200.48772 -200.48772 0.0053138745 0.003461628 0.0032676131 0.0092123824 -200.48772 0 1930300 -200.48772 -200.48772 0.00025430233 0.0018129308 -0.0021999153 0.0011498915 -200.48772 0 1930400 -200.48772 -200.48772 4.8690307e-05 4.2703109e-05 3.0159121e-05 7.3208691e-05 -200.48772 0 1930500 -200.48772 -200.48772 2.5204747e-06 1.2310402e-05 9.1153649e-06 -1.3864343e-05 -200.48772 0 1930600 -200.48772 -200.48772 -1.9130381e-08 -4.2552785e-08 -2.4984728e-07 2.3500892e-07 -200.48772 0 1930700 -200.48772 -200.48772 -3.1455628e-07 6.7180498e-07 -9.3284682e-07 -6.8262702e-07 -200.48772 0 1930800 -200.48772 -200.48772 2.6881391e-08 3.55185e-08 2.5910498e-08 1.9215174e-08 -200.48772 0 1930861 -200.48772 -200.48772 1.5840718e-09 5.4265148e-09 1.802799e-09 -2.4770983e-09 -200.48772 0 Loop time of 11.7787 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 = -200.485998633 -200.487715308 -200.487715308 Force two-norm initial, final = 0.468482 3.15831e-11 Force max component initial, final = 0.435009 2.19902e-11 Final line search alpha, max atom move = 1 2.19902e-11 Iterations, force evaluations = 1105 2209 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.907 | 10.907 | 10.907 | 0.0 | 92.60 Neigh | 0.19632 | 0.19632 | 0.19632 | 0.0 | 1.67 Comm | 0.18352 | 0.18352 | 0.18352 | 0.0 | 1.56 Output | 0.00064588 | 0.00064588 | 0.00064588 | 0.0 | 0.01 Modify | 0.0022397 | 0.0022397 | 0.0022397 | 0.0 | 0.02 Other | | 0.4889 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9353 ave 9353 max 9353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74914 ave 74914 max 74914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74914 Ave neighs/atom = 645.81 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 : 1930861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1930861 -200.42173 -200.42173 21.96006 -45.380265 -10.705803 121.96625 -200.42173 0 1930900 -200.42374 -200.42374 -3.4134928 5.6227672 -5.5069026 -10.356343 -200.42374 0 1931000 -200.42386 -200.42386 -0.6229247 -0.15663018 -1.1219894 -0.59015448 -200.42386 0 1931100 -200.42387 -200.42387 0.29219816 0.85722543 0.56090957 -0.54154054 -200.42387 0 1931200 -200.42387 -200.42387 -0.046144679 -0.10140148 0.11158314 -0.14861569 -200.42387 0 1931300 -200.42387 -200.42387 -0.36291447 -0.49341519 -0.081309708 -0.51401851 -200.42387 0 1931400 -200.42387 -200.42387 -0.00038860753 -0.00092767786 0.00013148765 -0.00036963239 -200.42387 0 1931500 -200.42387 -200.42387 0.00018664541 0.00026334117 -2.5397443e-05 0.00032199249 -200.42387 0 1931600 -200.42387 -200.42387 -0.00025394475 -9.0165376e-05 -0.00041250566 -0.00025916322 -200.42387 0 1931700 -200.42387 -200.42387 7.6342141e-08 1.162247e-07 1.4782653e-07 -3.502481e-08 -200.42387 0 1931710 -200.42387 -200.42387 5.0717172e-09 -1.8941567e-09 -2.5550807e-08 4.2660116e-08 -200.42387 0 Loop time of 9.29191 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 = -200.421733976 -200.423871394 -200.423871394 Force two-norm initial, final = 0.5377 2.06591e-10 Force max component initial, final = 0.494142 1.72796e-10 Final line search alpha, max atom move = 1 1.72796e-10 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3364 | 8.3364 | 8.3364 | 0.0 | 89.72 Neigh | 0.37885 | 0.37885 | 0.37885 | 0.0 | 4.08 Comm | 0.16507 | 0.16507 | 0.16507 | 0.0 | 1.78 Output | 0.00056481 | 0.00056481 | 0.00056481 | 0.0 | 0.01 Modify | 0.0017238 | 0.0017238 | 0.0017238 | 0.0 | 0.02 Other | | 0.4093 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74838 ave 74838 max 74838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74838 Ave neighs/atom = 645.155 Neighbor list builds = 137 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 : 1931710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1931710 -200.35512 -200.35512 23.130379 -52.190475 -7.0680967 128.64971 -200.35512 0 1931800 -200.35738 -200.35738 1.6394674 0.078946943 -2.2296269 7.0690821 -200.35738 0 1931900 -200.35743 -200.35743 0.16627104 0.87021288 -0.00025394679 -0.37114582 -200.35743 0 1932000 -200.35743 -200.35743 0.037283174 -0.2607762 0.9071384 -0.53451267 -200.35743 0 1932100 -200.35743 -200.35743 0.0015330541 -0.023332012 -0.0014946215 0.029425795 -200.35743 0 1932200 -200.35743 -200.35743 -0.07432926 0.022776273 0.10398087 -0.34974492 -200.35743 0 1932300 -200.35743 -200.35743 -0.011540662 0.019759628 -0.018143182 -0.036238432 -200.35743 0 1932357 -200.35743 -200.35743 0.0018446679 0.0029790797 -0.001860567 0.0044154909 -200.35743 0 Loop time of 7.27343 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 = -200.355120802 -200.357434445 -200.357434445 Force two-norm initial, final = 0.57226 2.47304e-05 Force max component initial, final = 0.521329 1.78889e-05 Final line search alpha, max atom move = 1 1.78889e-05 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3481 | 6.3481 | 6.3481 | 0.0 | 87.28 Neigh | 0.50542 | 0.50542 | 0.50542 | 0.0 | 6.95 Comm | 0.14716 | 0.14716 | 0.14716 | 0.0 | 2.02 Output | 0.00034881 | 0.00034881 | 0.00034881 | 0.0 | 0.00 Modify | 0.0013046 | 0.0013046 | 0.0013046 | 0.0 | 0.02 Other | | 0.2711 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74822 ave 74822 max 74822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74822 Ave neighs/atom = 645.017 Neighbor list builds = 172 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 : 1932357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1932357 -200.28981 -200.28981 23.167483 -55.048899 -4.2847111 128.83606 -200.28981 0 1932400 -200.29195 -200.29195 -3.212959 4.5748767 -13.825388 -0.38836543 -200.29195 0 1932500 -200.29204 -200.29204 -0.086911299 -0.066137266 1.797518 -1.9921146 -200.29204 0 1932600 -200.29204 -200.29204 -0.50726251 0.23608839 -0.97135985 -0.78651606 -200.29204 0 1932700 -200.29205 -200.29205 0.1602762 0.40405438 0.066070715 0.01070351 -200.29205 0 1932800 -200.29205 -200.29205 0.06052993 0.035814033 0.087645443 0.058130314 -200.29205 0 1932900 -200.29205 -200.29205 0.028430672 0.015696422 0.030819449 0.038776146 -200.29205 0 1933000 -200.29205 -200.29205 0.00010986396 -9.7475772e-05 -0.00094882537 0.001375893 -200.29205 0 1933100 -200.29205 -200.29205 -1.7980469e-05 0.00035272044 -0.00031253088 -9.4130971e-05 -200.29205 0 1933200 -200.29205 -200.29205 7.1296027e-10 1.476052e-08 1.814039e-08 -3.076203e-08 -200.29205 0 1933205 -200.29205 -200.29205 -8.5671041e-08 -2.650409e-07 7.321284e-08 -6.5185066e-08 -200.29205 0 Loop time of 9.12548 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 = linesearch alpha is zero Energy initial, next-to-last, final = -200.289806945 -200.292048504 -200.292048504 Force two-norm initial, final = 0.576798 1.64106e-09 Force max component initial, final = 0.522202 1.07483e-09 Final line search alpha, max atom move = 0.5 5.37414e-10 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2549 | 8.2549 | 8.2549 | 0.0 | 90.46 Neigh | 0.3301 | 0.3301 | 0.3301 | 0.0 | 3.62 Comm | 0.17134 | 0.17134 | 0.17134 | 0.0 | 1.88 Output | 0.00050831 | 0.00050831 | 0.00050831 | 0.0 | 0.01 Modify | 0.0017097 | 0.0017097 | 0.0017097 | 0.0 | 0.02 Other | | 0.3669 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74890 ave 74890 max 74890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74890 Ave neighs/atom = 645.603 Neighbor list builds = 98 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 : 1933205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1933205 -200.22884 -200.22884 21.663132 -54.410165 -2.1524073 121.55197 -200.22884 0 1933300 -200.23078 -200.23078 1.0756206 2.3824734 -0.12935358 0.97374189 -200.23078 0 1933400 -200.2308 -200.2308 0.2394631 -0.19675501 0.50802006 0.40712425 -200.2308 0 1933500 -200.2308 -200.2308 -0.019678932 0.018934226 -0.046537665 -0.031433357 -200.2308 0 1933600 -200.2308 -200.2308 0.0081408316 0.0088363403 0.0014431963 0.014142958 -200.2308 0 1933700 -200.2308 -200.2308 0.0030439169 0.0038358453 -0.0020504418 0.0073463474 -200.2308 0 1933720 -200.2308 -200.2308 0.00014306376 -0.0051376217 -0.0013150146 0.0068818275 -200.2308 0 Loop time of 5.64643 on 1 procs for 515 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.228840905 -200.230803077 -200.230803077 Force two-norm initial, final = 0.548006 4.06436e-05 Force max component initial, final = 0.492792 2.7895e-05 Final line search alpha, max atom move = 1 2.7895e-05 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0807 | 5.0807 | 5.0807 | 0.0 | 89.98 Neigh | 0.27203 | 0.27203 | 0.27203 | 0.0 | 4.82 Comm | 0.12327 | 0.12327 | 0.12327 | 0.0 | 2.18 Output | 0.00037193 | 0.00037193 | 0.00037193 | 0.0 | 0.01 Modify | 0.0010488 | 0.0010488 | 0.0010488 | 0.0 | 0.02 Other | | 0.169 | | | 2.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74906 ave 74906 max 74906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74906 Ave neighs/atom = 645.741 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 : 1933720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1933720 -200.17465 -200.17465 19.126095 -50.764099 -0.86129816 109.00368 -200.17465 0 1933800 -200.17617 -200.17617 -3.2729325 -2.857402 -4.2094507 -2.7519448 -200.17617 0 1933900 -200.17619 -200.17619 1.2164913 1.7527438 0.89174661 1.0049835 -200.17619 0 1934000 -200.17619 -200.17619 -0.89789287 -1.6198631 -1.6630744 0.58925889 -200.17619 0 1934100 -200.1762 -200.1762 -0.092143773 0.37443019 -0.52224803 -0.12861348 -200.1762 0 1934200 -200.1762 -200.1762 -0.13432267 -0.20797058 -0.073213431 -0.12178401 -200.1762 0 1934300 -200.1762 -200.1762 0.0042870843 0.15059008 0.0030085299 -0.14073736 -200.1762 0 1934400 -200.1762 -200.1762 0.060246321 0.12768398 0.0921249 -0.039069915 -200.1762 0 1934500 -200.1762 -200.1762 -0.029279535 -0.025587388 -0.046022264 -0.016228954 -200.1762 0 1934600 -200.1762 -200.1762 -0.0046578929 -0.0072231323 -0.0036034815 -0.0031470649 -200.1762 0 1934647 -200.1762 -200.1762 6.2432779e-06 0.0016014451 0.00081525471 -0.00239797 -200.1762 0 Loop time of 10.3462 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 = -200.174651169 -200.176203833 -200.176203833 Force two-norm initial, final = 0.494686 1.22651e-05 Force max component initial, final = 0.442017 9.72244e-06 Final line search alpha, max atom move = 1 9.72244e-06 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0972 | 9.0972 | 9.0972 | 0.0 | 87.93 Neigh | 0.59596 | 0.59596 | 0.59596 | 0.0 | 5.76 Comm | 0.23242 | 0.23242 | 0.23242 | 0.0 | 2.25 Output | 0.0086918 | 0.0086918 | 0.0086918 | 0.0 | 0.08 Modify | 0.0019052 | 0.0019052 | 0.0019052 | 0.0 | 0.02 Other | | 0.4101 | | | 3.96 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: 74850 ave 74850 max 74850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74850 Ave neighs/atom = 645.259 Neighbor list builds = 224 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1934647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1934647 -200.12904 -200.12904 16.486011 -43.4163 -0.025658013 92.899993 -200.12904 0 1934700 -200.13009 -200.13009 -0.24697385 0.28644061 -2.5883576 1.5609954 -200.13009 0 1934800 -200.13014 -200.13014 -0.23029175 0.59594623 -0.0015372762 -1.2852842 -200.13014 0 1934900 -200.13014 -200.13014 -0.14352577 -0.162317 -0.14503685 -0.12322345 -200.13014 0 1935000 -200.13014 -200.13014 0.077999089 -0.14650628 0.15869055 0.221813 -200.13014 0 1935100 -200.13014 -200.13014 -0.053299006 -0.12795401 -0.043240502 0.011297495 -200.13014 0 1935200 -200.13014 -200.13014 0.014295629 -0.013251199 0.032454699 0.023683387 -200.13014 0 1935300 -200.13014 -200.13014 -0.00030396889 0.021811359 -0.02903974 0.0063164739 -200.13014 0 1935400 -200.13014 -200.13014 -0.0051020204 -0.003179645 0.0085163465 -0.020642763 -200.13014 0 1935500 -200.13014 -200.13014 0.015542041 0.015580507 0.013791169 0.017254447 -200.13014 0 1935600 -200.13014 -200.13014 0.011260018 0.0035078101 0.0055115314 0.024760713 -200.13014 0 1935700 -200.13014 -200.13014 -0.0028522357 -0.0020796602 -0.0020909678 -0.0043860789 -200.13014 0 1935800 -200.13014 -200.13014 0.0049691837 0.013439839 -0.0069741386 0.0084418508 -200.13014 0 1935900 -200.13014 -200.13014 -0.00061874849 -0.0011895435 -0.00020773631 -0.00045896566 -200.13014 0 1935956 -200.13014 -200.13014 -1.0661667e-06 -5.1387241e-05 5.4631427e-05 -6.4426864e-06 -200.13014 0 Loop time of 13.8319 on 1 procs for 1309 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.129035494 -200.130141223 -200.130141223 Force two-norm initial, final = 0.421815 1.42019e-06 Force max component initial, final = 0.376792 3.22345e-07 Final line search alpha, max atom move = 0.5 1.61173e-07 Iterations, force evaluations = 1309 2618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.849 | 12.849 | 12.849 | 0.0 | 92.89 Neigh | 0.19225 | 0.19225 | 0.19225 | 0.0 | 1.39 Comm | 0.26901 | 0.26901 | 0.26901 | 0.0 | 1.94 Output | 0.00080562 | 0.00080562 | 0.00080562 | 0.0 | 0.01 Modify | 0.0026433 | 0.0026433 | 0.0026433 | 0.0 | 0.02 Other | | 0.5186 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74806 ave 74806 max 74806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74806 Ave neighs/atom = 644.879 Neighbor list builds = 74 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 : 1935956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1935956 -200.09333 -200.09333 12.660064 -34.897023 0.39363444 72.483581 -200.09333 0 1936000 -200.09398 -200.09398 -0.94888643 -0.095912509 -1.013201 -1.7375458 -200.09398 0 1936100 -200.094 -200.094 0.16930668 -0.16356117 0.61006663 0.061414588 -200.094 0 1936200 -200.09401 -200.09401 0.58824841 0.77636045 0.70564555 0.28273924 -200.09401 0 1936300 -200.09401 -200.09401 0.018249433 0.29256602 -0.1499993 -0.087818423 -200.09401 0 1936400 -200.09401 -200.09401 0.07615754 0.1775569 -0.072533362 0.12344908 -200.09401 0 1936500 -200.09401 -200.09401 -0.010207726 -0.019103088 -0.047166896 0.035646805 -200.09401 0 1936600 -200.09401 -200.09401 -0.010702162 -0.017638538 -0.0011571143 -0.013310834 -200.09401 0 1936677 -200.09401 -200.09401 -0.0059938225 -0.0068858957 -3.549013e-05 -0.011060082 -200.09401 0 Loop time of 7.76981 on 1 procs for 721 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.09333456 -200.094011575 -200.094011575 Force two-norm initial, final = 0.33096 5.58056e-05 Force max component initial, final = 0.294035 4.4862e-05 Final line search alpha, max atom move = 1 4.4862e-05 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1321 | 7.1321 | 7.1321 | 0.0 | 91.79 Neigh | 0.21826 | 0.21826 | 0.21826 | 0.0 | 2.81 Comm | 0.11085 | 0.11085 | 0.11085 | 0.0 | 1.43 Output | 0.00039601 | 0.00039601 | 0.00039601 | 0.0 | 0.01 Modify | 0.0014546 | 0.0014546 | 0.0014546 | 0.0 | 0.02 Other | | 0.3068 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74762 ave 74762 max 74762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74762 Ave neighs/atom = 644.5 Neighbor list builds = 83 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 : 1936677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1936677 -200.06846 -200.06846 8.94266 -24.395436 0.44352548 50.77989 -200.06846 0 1936700 -200.06876 -200.06876 1.6028716 2.5203048 0.33313436 1.9551757 -200.06876 0 1936800 -200.06879 -200.06879 -0.17135148 0.39176148 -0.5655174 -0.34029851 -200.06879 0 1936900 -200.06879 -200.06879 0.26299146 -0.038438773 0.37892994 0.44848322 -200.06879 0 1937000 -200.06879 -200.06879 -0.073408682 -0.22965925 0.038740115 -0.029306912 -200.06879 0 1937100 -200.06879 -200.06879 0.011481119 0.018923103 0.0038440038 0.011676252 -200.06879 0 1937200 -200.06879 -200.06879 0.0028673742 -0.010555368 -0.0051800886 0.02433758 -200.06879 0 1937300 -200.06879 -200.06879 0.0085065408 0.00073047454 0.0052764248 0.019512723 -200.06879 0 1937400 -200.06879 -200.06879 0.0014121057 0.0060756816 -0.0017921224 -4.7242176e-05 -200.06879 0 1937500 -200.06879 -200.06879 -0.0038841407 -0.0042378306 -0.00022298031 -0.0071916113 -200.06879 0 1937600 -200.06879 -200.06879 -0.002110415 -0.0026016971 -0.0062993922 0.0025698443 -200.06879 0 1937700 -200.06879 -200.06879 -0.0013404479 -0.0040909998 0.00086419365 -0.00079453752 -200.06879 0 1937746 -200.06879 -200.06879 -0.00082524292 -0.0012304797 0.00071737573 -0.0019626248 -200.06879 0 Loop time of 11.2655 on 1 procs for 1069 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.068458303 -200.06879117 -200.06879117 Force two-norm initial, final = 0.23179 1.04068e-05 Force max component initial, final = 0.206021 7.96209e-06 Final line search alpha, max atom move = 1 7.96209e-06 Iterations, force evaluations = 1069 2138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.468 | 10.468 | 10.468 | 0.0 | 92.92 Neigh | 0.16617 | 0.16617 | 0.16617 | 0.0 | 1.48 Comm | 0.20861 | 0.20861 | 0.20861 | 0.0 | 1.85 Output | 0.00065827 | 0.00065827 | 0.00065827 | 0.0 | 0.01 Modify | 0.002192 | 0.002192 | 0.002192 | 0.0 | 0.02 Other | | 0.4202 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74710 ave 74710 max 74710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74710 Ave neighs/atom = 644.052 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 : 1937746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1937746 -200.05498 -200.05498 4.5875815 -13.560045 0.22781604 27.094974 -200.05498 0 1937800 -200.05508 -200.05508 -0.60689504 -1.4960721 -1.7025098 1.3778968 -200.05508 0 1937900 -200.05508 -200.05508 -0.056531196 0.020263337 0.5196503 -0.70950722 -200.05508 0 1938000 -200.05508 -200.05508 -0.078373052 -0.074139141 -0.12278795 -0.038192065 -200.05508 0 1938100 -200.05508 -200.05508 0.064745222 0.21601495 -0.061888601 0.040109312 -200.05508 0 1938200 -200.05508 -200.05508 -0.0086524177 -0.022088479 -0.014572631 0.010703856 -200.05508 0 1938300 -200.05508 -200.05508 -0.00049773078 0.004661949 0.0008203793 -0.0069755206 -200.05508 0 1938400 -200.05508 -200.05508 0.0015522799 0.0010954837 0.0017231747 0.0018381814 -200.05508 0 1938500 -200.05508 -200.05508 3.3342028e-05 0.00031928749 -0.00032837196 0.00010911055 -200.05508 0 1938600 -200.05508 -200.05508 1.1901615e-08 1.6693382e-08 7.6418324e-09 1.1369629e-08 -200.05508 0 1938700 -200.05508 -200.05508 3.0978735e-09 1.529091e-08 -1.2142269e-09 -4.7830629e-09 -200.05508 0 Loop time of 10.0532 on 1 procs for 954 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.054981844 -200.055082884 -200.055082884 Force two-norm initial, final = 0.12476 6.73619e-11 Force max component initial, final = 0.109938 6.20496e-11 Final line search alpha, max atom move = 1 6.20496e-11 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3403 | 9.3403 | 9.3403 | 0.0 | 92.91 Neigh | 0.11901 | 0.11901 | 0.11901 | 0.0 | 1.18 Comm | 0.13788 | 0.13788 | 0.13788 | 0.0 | 1.37 Output | 0.00052905 | 0.00052905 | 0.00052905 | 0.0 | 0.01 Modify | 0.0019221 | 0.0019221 | 0.0019221 | 0.0 | 0.02 Other | | 0.4536 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74686 ave 74686 max 74686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74686 Ave neighs/atom = 643.845 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 : 1938700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1938700 -200.0532 -200.0532 0.48813889 -2.0919671 0.053867849 3.5025159 -200.0532 0 1938800 -200.05321 -200.05321 -0.14639821 -0.22292937 -0.14216136 -0.074103902 -200.05321 0 1938900 -200.05321 -200.05321 0.038822361 0.099571288 -0.16286608 0.17976187 -200.05321 0 1939000 -200.05321 -200.05321 0.024900472 -0.12304091 0.068035753 0.12970657 -200.05321 0 1939100 -200.05321 -200.05321 0.06660363 0.22706608 0.047173695 -0.074428888 -200.05321 0 1939200 -200.05321 -200.05321 -0.0047416965 -0.006024161 -0.0017325684 -0.00646836 -200.05321 0 1939300 -200.05321 -200.05321 -0.0041971433 -0.018095365 0.0025073666 0.002996568 -200.05321 0 1939400 -200.05321 -200.05321 0.00083345154 0.00030372916 0.0014105934 0.00078603206 -200.05321 0 1939406 -200.05321 -200.05321 -5.1473713e-07 1.9212106e-05 -2.3420328e-05 2.6640103e-06 -200.05321 0 Loop time of 7.34379 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.053203401 -200.053211012 -200.053211012 Force two-norm initial, final = 0.0175336 1.18005e-06 Force max component initial, final = 0.0142122 2.86152e-07 Final line search alpha, max atom move = 0.5 1.43076e-07 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8707 | 6.8707 | 6.8707 | 0.0 | 93.56 Neigh | 0.012339 | 0.012339 | 0.012339 | 0.0 | 0.17 Comm | 0.1235 | 0.1235 | 0.1235 | 0.0 | 1.68 Output | 0.0004189 | 0.0004189 | 0.0004189 | 0.0 | 0.01 Modify | 0.0014229 | 0.0014229 | 0.0014229 | 0.0 | 0.02 Other | | 0.3354 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74662 ave 74662 max 74662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74662 Ave neighs/atom = 643.638 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 : 1939406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1939406 -200.06316 -200.06316 -3.4092249 9.6939896 -0.076424253 -19.84524 -200.06316 0 1939500 -200.06322 -200.06322 0.028604225 0.034637206 0.42990419 -0.37872872 -200.06322 0 1939600 -200.06322 -200.06322 -0.015217736 0.12384026 0.058246733 -0.2277402 -200.06322 0 1939700 -200.06322 -200.06322 0.042021526 0.028669575 -0.019604094 0.1169991 -200.06322 0 1939800 -200.06322 -200.06322 -0.0071908247 -0.0069581254 -0.015807093 0.0011927439 -200.06322 0 1939900 -200.06322 -200.06322 0.0089391286 -0.0010012066 -0.0022748937 0.030093486 -200.06322 0 1939983 -200.06322 -200.06322 -0.00029010219 -7.6514422e-05 6.5330201e-05 -0.00085912235 -200.06322 0 Loop time of 6.09102 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 = -200.06316163 -200.063217833 -200.063217833 Force two-norm initial, final = 0.0909837 5.42957e-06 Force max component initial, final = 0.0805267 3.48617e-06 Final line search alpha, max atom move = 1 3.48617e-06 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7215 | 5.7215 | 5.7215 | 0.0 | 93.93 Neigh | 0.054903 | 0.054903 | 0.054903 | 0.0 | 0.90 Comm | 0.087817 | 0.087817 | 0.087817 | 0.0 | 1.44 Output | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.00 Modify | 0.0011499 | 0.0011499 | 0.0011499 | 0.0 | 0.02 Other | | 0.2253 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74682 ave 74682 max 74682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74682 Ave neighs/atom = 643.81 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 : 1939983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1939983 -200.08463 -200.08463 -7.4990791 20.811004 -0.41328325 -42.894958 -200.08463 0 1940000 -200.08483 -200.08483 0.30320494 -0.41278666 -0.35550519 1.6779067 -200.08483 0 1940100 -200.08487 -200.08487 0.14843848 -0.046950083 0.29733899 0.19492653 -200.08487 0 1940200 -200.08488 -200.08488 -0.02543853 0.0015537133 -0.10122925 0.02335995 -200.08488 0 1940300 -200.08488 -200.08488 0.12438668 0.22498585 0.048549667 0.099624513 -200.08488 0 1940400 -200.08488 -200.08488 -0.0086997977 -0.15844577 0.12406395 0.0082824237 -200.08488 0 1940500 -200.08488 -200.08488 -0.094081888 -0.15028579 -0.078764562 -0.053195307 -200.08488 0 1940600 -200.08488 -200.08488 0.052824093 0.051371491 0.038557487 0.068543299 -200.08488 0 1940700 -200.08488 -200.08488 0.023997384 -0.0001757731 0.035350015 0.03681791 -200.08488 0 1940800 -200.08488 -200.08488 -0.002247425 -0.001360775 0.010564097 -0.015945597 -200.08488 0 1940900 -200.08488 -200.08488 -0.0041696409 -0.0092695235 -0.010486417 0.0072470175 -200.08488 0 1941000 -200.08488 -200.08488 -0.0071719235 -0.017416182 -0.01285056 0.0087509717 -200.08488 0 1941100 -200.08488 -200.08488 -0.0052862014 0.019832711 -0.010649987 -0.025041328 -200.08488 0 1941200 -200.08488 -200.08488 0.0020908782 0.010571373 0.00067953212 -0.0049782705 -200.08488 0 1941300 -200.08488 -200.08488 -0.00079612403 -0.0018296049 -0.0012614572 0.00070269005 -200.08488 0 1941344 -200.08488 -200.08488 4.3640717e-05 -0.00027021967 4.1787631e-05 0.00035935419 -200.08488 0 Loop time of 14.2536 on 1 procs for 1361 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.084632702 -200.084875557 -200.084875557 Force two-norm initial, final = 0.196153 2.58621e-06 Force max component initial, final = 0.174049 1.45819e-06 Final line search alpha, max atom move = 1 1.45819e-06 Iterations, force evaluations = 1361 2722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.333 | 13.333 | 13.333 | 0.0 | 93.54 Neigh | 0.090919 | 0.090919 | 0.090919 | 0.0 | 0.64 Comm | 0.22931 | 0.22931 | 0.22931 | 0.0 | 1.61 Output | 0.00084901 | 0.00084901 | 0.00084901 | 0.0 | 0.01 Modify | 0.0027776 | 0.0027776 | 0.0027776 | 0.0 | 0.02 Other | | 0.5965 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74690 ave 74690 max 74690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74690 Ave neighs/atom = 643.879 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 : 1941344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1941344 -200.11714 -200.11714 -11.246965 30.585897 -0.30254697 -64.024246 -200.11714 0 1941400 -200.11766 -200.11766 -0.36897157 -0.89536902 0.42143673 -0.63298243 -200.11766 0 1941500 -200.11768 -200.11768 -0.36150206 -1.1490116 -0.51245874 0.5769641 -200.11768 0 1941600 -200.11769 -200.11769 0.1987704 0.21072104 -0.06909975 0.4546899 -200.11769 0 1941700 -200.11769 -200.11769 -0.00589816 -0.0044031956 0.0036154464 -0.016906731 -200.11769 0 1941800 -200.11769 -200.11769 0.19246965 0.20954821 0.30391455 0.063946193 -200.11769 0 1941900 -200.11769 -200.11769 0.052874765 0.046693538 0.067806387 0.044124368 -200.11769 0 1942000 -200.11769 -200.11769 -0.020063749 -0.014616741 -0.005133526 -0.04044098 -200.11769 0 1942100 -200.11769 -200.11769 -0.021720443 -0.0041430074 -0.049143424 -0.011874897 -200.11769 0 1942200 -200.11769 -200.11769 -0.0046418533 -0.00032767544 -0.015698352 0.0021004675 -200.11769 0 1942300 -200.11769 -200.11769 0.0021371429 0.00060613457 0.00252648 0.0032788142 -200.11769 0 1942400 -200.11769 -200.11769 -4.1609342e-05 -0.00024833492 -5.8037709e-05 0.0001815446 -200.11769 0 1942500 -200.11769 -200.11769 -0.0016551228 -0.0018415735 -0.0019162039 -0.0012075909 -200.11769 0 1942600 -200.11769 -200.11769 0.00071449121 0.0006811152 0.00069475517 0.00076760326 -200.11769 0 1942700 -200.11769 -200.11769 -0.00069356362 -0.00056906532 -0.00053312949 -0.00097849604 -200.11769 0 1942800 -200.11769 -200.11769 5.2257493e-05 -4.8746932e-05 0.00011150402 9.4015388e-05 -200.11769 0 1942821 -200.11769 -200.11769 4.2593709e-08 2.7299348e-09 2.9755807e-07 -1.7250688e-07 -200.11769 0 Loop time of 15.5625 on 1 procs for 1477 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.11714089 -200.117686298 -200.117686298 Force two-norm initial, final = 0.291921 7.28608e-08 Force max component initial, final = 0.259763 2.28589e-08 Final line search alpha, max atom move = 1 2.28589e-08 Iterations, force evaluations = 1477 2954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.373 | 14.373 | 14.373 | 0.0 | 92.36 Neigh | 0.21878 | 0.21878 | 0.21878 | 0.0 | 1.41 Comm | 0.2722 | 0.2722 | 0.2722 | 0.0 | 1.75 Output | 0.00089788 | 0.00089788 | 0.00089788 | 0.0 | 0.01 Modify | 0.0030262 | 0.0030262 | 0.0030262 | 0.0 | 0.02 Other | | 0.6943 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74790 ave 74790 max 74790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74790 Ave neighs/atom = 644.741 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 : 1942821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1942821 -200.15986 -200.15986 -14.685673 39.287006 0.12474484 -83.468771 -200.15986 0 1942900 -200.16076 -200.16076 -1.7334227 1.2182665 -3.029323 -3.3892116 -200.16076 0 1943000 -200.16079 -200.16079 -0.58017099 0.052774869 -2.1887282 0.39544034 -200.16079 0 1943100 -200.16079 -200.16079 -0.20932264 -0.15144962 -0.14312057 -0.33339773 -200.16079 0 1943200 -200.16079 -200.16079 0.24426773 0.12907927 0.45620889 0.14751503 -200.16079 0 1943300 -200.16079 -200.16079 -0.031459561 -0.096692136 -0.049380403 0.051693857 -200.16079 0 1943400 -200.16079 -200.16079 0.0036566786 0.0059431844 0.0025355256 0.0024913258 -200.16079 0 1943500 -200.16079 -200.16079 0.00050323214 -0.00045859883 -0.00075168462 0.0027199799 -200.16079 0 1943600 -200.16079 -200.16079 -0.0042374234 -0.00164528 -0.0064770469 -0.0045899433 -200.16079 0 1943700 -200.16079 -200.16079 3.1536919e-06 9.2382824e-05 -0.00011753201 3.4610266e-05 -200.16079 0 1943800 -200.16079 -200.16079 2.670844e-05 1.5671911e-05 1.0465142e-05 5.3988268e-05 -200.16079 0 1943895 -200.16079 -200.16079 -6.5638999e-08 -7.371772e-08 -4.7727606e-08 -7.5471673e-08 -200.16079 0 Loop time of 11.4515 on 1 procs for 1074 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.159855841 -200.160792144 -200.160792144 Force two-norm initial, final = 0.379506 8.31549e-09 Force max component initial, final = 0.338612 2.70628e-09 Final line search alpha, max atom move = 0.5 1.35314e-09 Iterations, force evaluations = 1074 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.44 | 10.44 | 10.44 | 0.0 | 91.17 Neigh | 0.27247 | 0.27247 | 0.27247 | 0.0 | 2.38 Comm | 0.25662 | 0.25662 | 0.25662 | 0.0 | 2.24 Output | 0.00058413 | 0.00058413 | 0.00058413 | 0.0 | 0.01 Modify | 0.0021839 | 0.0021839 | 0.0021839 | 0.0 | 0.02 Other | | 0.4798 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74834 ave 74834 max 74834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74834 Ave neighs/atom = 645.121 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 : 1943895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1943895 -200.21157 -200.21157 -17.53865 46.425956 0.51171852 -99.553625 -200.21157 0 1943900 -200.21242 -200.21242 -18.260756 11.055483 -49.18872 -16.64903 -200.21242 0 1944000 -200.21286 -200.21286 -0.13347306 -3.7680745 -0.66829145 4.0359468 -200.21286 0 1944100 -200.21293 -200.21293 0.72500301 1.4307093 1.8621503 -1.1178505 -200.21293 0 1944200 -200.21293 -200.21293 -0.065579743 -0.17610385 -0.63596315 0.61532777 -200.21293 0 1944300 -200.21293 -200.21293 -0.0088504223 -0.0034860776 0.00064100699 -0.023706196 -200.21293 0 1944400 -200.21293 -200.21293 -0.15301099 -0.16982395 -0.1173643 -0.17184472 -200.21293 0 1944500 -200.21293 -200.21293 0.0065138214 0.0031964456 -0.0056839794 0.022028998 -200.21293 0 1944600 -200.21293 -200.21293 -0.041622046 -0.0338275 -0.040157983 -0.050880656 -200.21293 0 1944700 -200.21293 -200.21293 0.0025805019 0.0035357381 0.013389078 -0.0091833107 -200.21293 0 1944800 -200.21293 -200.21293 -0.00047524236 -0.00050659584 -8.1868095e-05 -0.00083726314 -200.21293 0 1944900 -200.21293 -200.21293 1.2847992e-05 0.00012582154 -6.5890817e-05 -2.1386742e-05 -200.21293 0 1945000 -200.21293 -200.21293 0.00039361198 8.3575312e-05 0.00078251517 0.00031474547 -200.21293 0 1945100 -200.21293 -200.21293 1.5096993e-06 6.3280284e-06 -6.6198149e-06 4.8208843e-06 -200.21293 0 1945200 -200.21293 -200.21293 -1.3809217e-07 6.0973804e-07 -1.0182884e-06 -5.7261055e-09 -200.21293 0 1945287 -200.21293 -200.21293 -2.2390288e-08 -6.3170665e-08 -3.5487069e-08 3.1486869e-08 -200.21293 0 Loop time of 14.9919 on 1 procs for 1392 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.211570227 -200.212931836 -200.212931836 Force two-norm initial, final = 0.451914 5.42005e-10 Force max component initial, final = 0.403801 2.5612e-10 Final line search alpha, max atom move = 1 2.5612e-10 Iterations, force evaluations = 1392 2783 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.707 | 13.707 | 13.707 | 0.0 | 91.43 Neigh | 0.4557 | 0.4557 | 0.4557 | 0.0 | 3.04 Comm | 0.2418 | 0.2418 | 0.2418 | 0.0 | 1.61 Output | 0.00079203 | 0.00079203 | 0.00079203 | 0.0 | 0.01 Modify | 0.0028539 | 0.0028539 | 0.0028539 | 0.0 | 0.02 Other | | 0.5837 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74902 ave 74902 max 74902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74902 Ave neighs/atom = 645.707 Neighbor list builds = 174 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 : 1945287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1945287 -200.27059 -200.27059 -19.951828 50.760948 1.7753629 -112.3918 -200.27059 0 1945300 -200.27198 -200.27198 0.93548062 -0.68144427 -2.5301575 6.0180437 -200.27198 0 1945400 -200.27231 -200.27231 3.761256 2.5243448 4.9852104 3.7742126 -200.27231 0 1945500 -200.27236 -200.27236 0.071325386 -0.42964946 0.63470498 0.0089206427 -200.27236 0 1945600 -200.27236 -200.27236 0.20134568 0.52911821 -0.049474549 0.12439337 -200.27236 0 1945700 -200.27236 -200.27236 -0.085002241 -0.088488165 -0.15903421 -0.0074843519 -200.27236 0 1945800 -200.27236 -200.27236 0.1465199 0.1951907 0.053506393 0.1908626 -200.27236 0 1945900 -200.27236 -200.27236 -0.0013805686 0.0014458559 -0.049224471 0.04363691 -200.27236 0 1946000 -200.27236 -200.27236 -0.091215302 -0.10263696 -0.014590686 -0.15641825 -200.27236 0 1946100 -200.27236 -200.27236 -0.00038079373 -0.0025156196 -0.0026536186 0.0040268569 -200.27236 0 1946173 -200.27236 -200.27236 -0.0060418786 0.00055961853 -0.0055420527 -0.013143202 -200.27236 0 Loop time of 9.77875 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 = -200.270593995 -200.272361663 -200.272361663 Force two-norm initial, final = 0.507417 5.83052e-05 Force max component initial, final = 0.455785 5.33092e-05 Final line search alpha, max atom move = 1 5.33092e-05 Iterations, force evaluations = 886 1771 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7117 | 8.7117 | 8.7117 | 0.0 | 89.09 Neigh | 0.4801 | 0.4801 | 0.4801 | 0.0 | 4.91 Comm | 0.18967 | 0.18967 | 0.18967 | 0.0 | 1.94 Output | 0.00051332 | 0.00051332 | 0.00051332 | 0.0 | 0.01 Modify | 0.0018506 | 0.0018506 | 0.0018506 | 0.0 | 0.02 Other | | 0.395 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74930 ave 74930 max 74930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74930 Ave neighs/atom = 645.948 Neighbor list builds = 176 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1946173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1946173 -200.3347 -200.3347 -21.481709 52.319307 3.2448919 -120.00933 -200.3347 0 1946200 -200.33657 -200.33657 -0.28228877 2.6678063 -2.8900664 -0.62460628 -200.33657 0 1946300 -200.33676 -200.33676 0.51988633 0.79983203 0.33816657 0.42166039 -200.33676 0 1946400 -200.33677 -200.33677 0.48181952 0.55272157 0.82959351 0.063143457 -200.33677 0 1946500 -200.33677 -200.33677 0.25150914 0.28308978 0.39101497 0.080422688 -200.33677 0 1946600 -200.33677 -200.33677 -0.1437787 -0.33411149 -0.17148065 0.074256041 -200.33677 0 1946700 -200.33678 -200.33678 -0.098651728 -0.17302452 -0.1124664 -0.010464265 -200.33678 0 1946800 -200.33678 -200.33678 -0.025536164 -0.10221441 -0.07142827 0.097034183 -200.33678 0 1946900 -200.33678 -200.33678 0.011011859 0.009098796 -0.0049686298 0.028905409 -200.33678 0 1947000 -200.33678 -200.33678 0.00010576844 -0.00077286301 0.00068621293 0.0004039554 -200.33678 0 1947100 -200.33678 -200.33678 -0.0002175838 -0.0016059422 0.00047943578 0.000473755 -200.33678 0 1947200 -200.33678 -200.33678 -6.6592313e-06 -1.8427304e-06 -1.5206242e-05 -2.9287215e-06 -200.33678 0 1947300 -200.33678 -200.33678 2.0615424e-08 -2.0957684e-07 4.3581777e-07 -1.6439466e-07 -200.33678 0 1947353 -200.33678 -200.33678 4.9381103e-11 8.3258039e-10 -2.8170772e-10 -4.0272935e-10 -200.33678 0 Loop time of 12.5665 on 1 procs for 1180 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.334702922 -200.336776836 -200.336776836 Force two-norm initial, final = 0.538885 8.44296e-12 Force max component initial, final = 0.486572 3.37393e-12 Final line search alpha, max atom move = 1 3.37393e-12 Iterations, force evaluations = 1180 2360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.599 | 11.599 | 11.599 | 0.0 | 92.30 Neigh | 0.25965 | 0.25965 | 0.25965 | 0.0 | 2.07 Comm | 0.21053 | 0.21053 | 0.21053 | 0.0 | 1.68 Output | 0.00072265 | 0.00072265 | 0.00072265 | 0.0 | 0.01 Modify | 0.0024395 | 0.0024395 | 0.0024395 | 0.0 | 0.02 Other | | 0.4938 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9374 ave 9374 max 9374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74878 ave 74878 max 74878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74878 Ave neighs/atom = 645.5 Neighbor list builds = 97 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 : 1947353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1947353 -200.40106 -200.40106 -21.857346 50.638668 5.9011464 -122.11185 -200.40106 0 1947400 -200.40307 -200.40307 -3.1075858 -6.9797927 -3.8127126 1.4697479 -200.40307 0 1947500 -200.40326 -200.40326 0.35739869 0.92694518 0.69446892 -0.54921804 -200.40326 0 1947600 -200.40326 -200.40326 -0.01466826 -0.12809932 -0.10711523 0.19120977 -200.40326 0 1947700 -200.40326 -200.40326 -0.30868637 -0.16980664 -0.08358614 -0.67266632 -200.40326 0 1947800 -200.40326 -200.40326 -0.10157988 -0.12493579 0.027250039 -0.20705389 -200.40326 0 1947900 -200.40326 -200.40326 -0.010189572 -0.018704137 -0.01378543 0.0019208508 -200.40326 0 1948000 -200.40326 -200.40326 0.0023549578 -4.1288433e-06 -0.0054629783 0.01253198 -200.40326 0 1948100 -200.40326 -200.40326 -2.7737408e-06 -0.0012094986 0.0011188405 8.233686e-05 -200.40326 0 1948135 -200.40326 -200.40326 -1.4434895e-05 -5.8749583e-05 -1.5036115e-05 3.0481013e-05 -200.40326 0 Loop time of 8.36067 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 = -200.401056196 -200.403264566 -200.403264566 Force two-norm initial, final = 0.544652 3.89642e-07 Force max component initial, final = 0.494983 2.38019e-07 Final line search alpha, max atom move = 1 2.38019e-07 Iterations, force evaluations = 782 1563 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7016 | 7.7016 | 7.7016 | 0.0 | 92.12 Neigh | 0.19147 | 0.19147 | 0.19147 | 0.0 | 2.29 Comm | 0.13304 | 0.13304 | 0.13304 | 0.0 | 1.59 Output | 0.00048041 | 0.00048041 | 0.00048041 | 0.0 | 0.01 Modify | 0.0015752 | 0.0015752 | 0.0015752 | 0.0 | 0.02 Other | | 0.3325 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74866 ave 74866 max 74866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74866 Ave neighs/atom = 645.397 Neighbor list builds = 78 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1948135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1948135 -200.46622 -200.46622 -21.375328 45.067421 9.0282344 -118.22164 -200.46622 0 1948200 -200.46829 -200.46829 0.7579832 3.1090156 4.0223458 -4.8574118 -200.46829 0 1948300 -200.46834 -200.46834 -0.26587933 -0.20765701 -0.46252753 -0.12745347 -200.46834 0 1948400 -200.46834 -200.46834 -0.3444168 -0.33638584 -0.38215458 -0.31470998 -200.46834 0 1948500 -200.46835 -200.46835 -0.091346159 -0.64958407 0.018055707 0.35748988 -200.46835 0 1948600 -200.46835 -200.46835 -0.095138095 -0.067116794 -0.13080708 -0.087490413 -200.46835 0 1948700 -200.46835 -200.46835 0.0035172916 0.0054316482 0.00020162612 0.0049186006 -200.46835 0 1948772 -200.46835 -200.46835 -0.0027071132 -0.014354935 -0.0031068463 0.0093404416 -200.46835 0 Loop time of 6.80624 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 = -200.466223368 -200.468345913 -200.468345913 Force two-norm initial, final = 0.522238 7.92097e-05 Force max component initial, final = 0.479105 5.81459e-05 Final line search alpha, max atom move = 1 5.81459e-05 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2446 | 6.2446 | 6.2446 | 0.0 | 91.75 Neigh | 0.2085 | 0.2085 | 0.2085 | 0.0 | 3.06 Comm | 0.11629 | 0.11629 | 0.11629 | 0.0 | 1.71 Output | 0.0003643 | 0.0003643 | 0.0003643 | 0.0 | 0.01 Modify | 0.0012939 | 0.0012939 | 0.0012939 | 0.0 | 0.02 Other | | 0.2352 | | | 3.46 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: 74846 ave 74846 max 74846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74846 Ave neighs/atom = 645.224 Neighbor list builds = 66 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 : 1948772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1948772 -200.52632 -200.52632 -19.084213 36.284723 13.243396 -106.78076 -200.52632 0 1948800 -200.52787 -200.52787 2.1125694 2.1685081 8.643813 -4.474613 -200.52787 0 1948900 -200.52803 -200.52803 2.1613582 -1.3238274 0.94388641 6.8640157 -200.52803 0 1949000 -200.52808 -200.52808 0.5049222 2.0413914 0.77822594 -1.3048507 -200.52808 0 1949100 -200.52811 -200.52811 0.16828476 -0.11556853 0.50637265 0.11405017 -200.52811 0 1949200 -200.52811 -200.52811 0.19818863 0.16692813 0.30395991 0.12367786 -200.52811 0 1949300 -200.52811 -200.52811 0.020281088 0.039364516 0.010607634 0.010871116 -200.52811 0 1949400 -200.52811 -200.52811 0.010423326 0.0055706986 0.018574446 0.0071248345 -200.52811 0 1949500 -200.52811 -200.52811 -0.00091836676 -0.024434413 0.014228771 0.0074505421 -200.52811 0 1949600 -200.52811 -200.52811 -0.00018559823 0.0030900452 0.0015954639 -0.0052423039 -200.52811 0 1949636 -200.52811 -200.52811 2.0584132e-05 0.00028381832 -2.0575625e-05 -0.0002014903 -200.52811 0 Loop time of 9.61508 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 = -200.526317556 -200.528110079 -200.528110079 Force two-norm initial, final = 0.467774 1.61842e-06 Force max component initial, final = 0.432646 1.14946e-06 Final line search alpha, max atom move = 1 1.14946e-06 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4738 | 8.4738 | 8.4738 | 0.0 | 88.13 Neigh | 0.57957 | 0.57957 | 0.57957 | 0.0 | 6.03 Comm | 0.18714 | 0.18714 | 0.18714 | 0.0 | 1.95 Output | 0.00050879 | 0.00050879 | 0.00050879 | 0.0 | 0.01 Modify | 0.00175 | 0.00175 | 0.00175 | 0.0 | 0.02 Other | | 0.3723 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74866 ave 74866 max 74866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74866 Ave neighs/atom = 645.397 Neighbor list builds = 208 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 : 1949636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1949636 -200.57731 -200.57731 -16.651588 23.193087 17.377219 -90.525071 -200.57731 0 1949700 -200.57847 -200.57847 -2.908642 3.8383149 -6.9987063 -5.5655346 -200.57847 0 1949800 -200.57857 -200.57857 -0.44993188 1.1459694 -0.4095221 -2.0862429 -200.57857 0 1949900 -200.5786 -200.5786 -0.31780351 -0.28820789 -0.079316635 -0.58588601 -200.5786 0 1950000 -200.5786 -200.5786 -0.096611726 0.12641161 -0.20339403 -0.21285276 -200.5786 0 1950100 -200.5786 -200.5786 -0.0029260833 0.0028026039 -0.00032619778 -0.011254656 -200.5786 0 1950200 -200.5786 -200.5786 -0.0018987464 -0.001017664 -0.0028030166 -0.0018755585 -200.5786 0 1950300 -200.5786 -200.5786 -0.0020473473 -0.0026056384 -0.00074086955 -0.0027955339 -200.5786 0 1950400 -200.5786 -200.5786 2.1034995e-06 7.7095678e-06 -7.8421675e-07 -6.1485258e-07 -200.5786 0 1950410 -200.5786 -200.5786 8.5429365e-05 2.7959878e-05 0.00013989074 8.8437481e-05 -200.5786 0 Loop time of 8.5835 on 1 procs for 774 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.577310683 -200.578602762 -200.578602762 Force two-norm initial, final = 0.391626 6.80802e-07 Force max component initial, final = 0.366713 5.66583e-07 Final line search alpha, max atom move = 1 5.66583e-07 Iterations, force evaluations = 774 1547 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6096 | 7.6096 | 7.6096 | 0.0 | 88.65 Neigh | 0.4485 | 0.4485 | 0.4485 | 0.0 | 5.23 Comm | 0.19252 | 0.19252 | 0.19252 | 0.0 | 2.24 Output | 0.00048637 | 0.00048637 | 0.00048637 | 0.0 | 0.01 Modify | 0.0015836 | 0.0015836 | 0.0015836 | 0.0 | 0.02 Other | | 0.3308 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74874 ave 74874 max 74874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74874 Ave neighs/atom = 645.466 Neighbor list builds = 164 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1950410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1950410 -200.61559 -200.61559 -12.450324 7.3819011 22.129998 -66.86287 -200.61559 0 1950500 -200.61628 -200.61628 0.098487204 0.5275428 -0.75982393 0.52774274 -200.61628 0 1950600 -200.61631 -200.61631 0.024107321 0.055626237 -0.085443136 0.10213886 -200.61631 0 1950700 -200.61632 -200.61632 0.0032868047 -0.041291781 0.015497455 0.035654739 -200.61632 0 1950800 -200.61632 -200.61632 -0.016098166 -0.032066339 -0.022278306 0.0060501469 -200.61632 0 1950900 -200.61632 -200.61632 -0.00012396553 0.00046231283 -0.00091879683 8.4587401e-05 -200.61632 0 1951000 -200.61632 -200.61632 -7.0262978e-07 7.2571102e-07 -7.772818e-06 4.9392177e-06 -200.61632 0 1951100 -200.61632 -200.61632 -2.3327748e-08 -4.0335255e-08 -3.9870697e-08 1.0222709e-08 -200.61632 0 1951200 -200.61632 -200.61632 8.6981497e-09 1.310404e-08 1.4053985e-08 -1.0635756e-09 -200.61632 0 1951300 -200.61632 -200.61632 4.2240069e-10 2.3714412e-09 -3.9671937e-10 -7.0751978e-10 -200.61632 0 1951400 -200.61632 -200.61632 3.3101493e-10 2.4741454e-10 4.3581717e-10 3.0981308e-10 -200.61632 0 1951474 -200.61632 -200.61632 -5.8897278e-10 -5.0616288e-10 -3.917604e-10 -8.6899505e-10 -200.61632 0 Loop time of 11.2959 on 1 procs for 1064 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.615588144 -200.616315411 -200.616315411 Force two-norm initial, final = 0.291804 4.42392e-12 Force max component initial, final = 0.270816 3.52026e-12 Final line search alpha, max atom move = 1 3.52026e-12 Iterations, force evaluations = 1064 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.409 | 10.409 | 10.409 | 0.0 | 92.15 Neigh | 0.25087 | 0.25087 | 0.25087 | 0.0 | 2.22 Comm | 0.18917 | 0.18917 | 0.18917 | 0.0 | 1.67 Output | 0.00056577 | 0.00056577 | 0.00056577 | 0.0 | 0.01 Modify | 0.0021884 | 0.0021884 | 0.0021884 | 0.0 | 0.02 Other | | 0.4438 | | | 3.93 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: 74882 ave 74882 max 74882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74882 Ave neighs/atom = 645.534 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 : 1951474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1951474 -200.63859 -200.63859 -7.2899945 -9.5104093 27.232919 -39.592493 -200.63859 0 1951500 -200.63883 -200.63883 0.16704739 1.1962634 -3.0686249 2.3735037 -200.63883 0 1951600 -200.63886 -200.63886 0.34575392 0.18051093 0.60220276 0.25454806 -200.63886 0 1951700 -200.63886 -200.63886 -0.033720255 -0.19835616 0.28850693 -0.19131153 -200.63886 0 1951800 -200.63886 -200.63886 -0.056954284 -0.091496067 0.12928051 -0.20864729 -200.63886 0 1951900 -200.63886 -200.63886 -0.061415102 -0.069832896 0.15143811 -0.26585052 -200.63886 0 1951940 -200.63886 -200.63886 -0.010513364 -0.0022061496 -0.019911378 -0.0094225635 -200.63886 0 Loop time of 5.03793 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 = -200.638589659 -200.638861445 -200.638861445 Force two-norm initial, final = 0.201037 0.000101456 Force max component initial, final = 0.160344 8.06214e-05 Final line search alpha, max atom move = 1 8.06214e-05 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6125 | 4.6125 | 4.6125 | 0.0 | 91.56 Neigh | 0.14785 | 0.14785 | 0.14785 | 0.0 | 2.93 Comm | 0.080573 | 0.080573 | 0.080573 | 0.0 | 1.60 Output | 0.00028658 | 0.00028658 | 0.00028658 | 0.0 | 0.01 Modify | 0.0009656 | 0.0009656 | 0.0009656 | 0.0 | 0.02 Other | | 0.1958 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74878 ave 74878 max 74878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74878 Ave neighs/atom = 645.5 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 : 1951940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1951940 -200.64538 -200.64538 -2.0717232 -26.499063 31.424705 -11.140812 -200.64538 0 1952000 -200.64543 -200.64543 -0.56884175 -0.43828871 0.052009829 -1.3202464 -200.64543 0 1952100 -200.64543 -200.64543 -0.38435443 0.059147049 -0.8486314 -0.36357893 -200.64543 0 1952200 -200.64543 -200.64543 -0.24910803 0.030134271 -0.43994119 -0.33751718 -200.64543 0 1952300 -200.64543 -200.64543 -0.0065925307 0.022487776 0.011979332 -0.0542447 -200.64543 0 1952400 -200.64543 -200.64543 0.0041835222 0.0045037827 0.004888276 0.003158508 -200.64543 0 1952500 -200.64543 -200.64543 0.0040989248 0.0014004204 0.0015060856 0.0093902685 -200.64543 0 1952600 -200.64543 -200.64543 0.0060424073 0.0076433372 0.0049589724 0.0055249123 -200.64543 0 1952700 -200.64543 -200.64543 -5.3713397e-05 -0.00017294015 0.00079062969 -0.00077882973 -200.64543 0 1952800 -200.64543 -200.64543 -4.6460717e-05 -4.3664202e-05 -8.396676e-05 -1.1751187e-05 -200.64543 0 1952900 -200.64543 -200.64543 4.62957e-06 3.5301749e-07 3.4892364e-06 1.0046456e-05 -200.64543 0 1953000 -200.64543 -200.64543 -2.2843261e-08 -6.7471002e-09 1.1102924e-07 -1.7281193e-07 -200.64543 0 1953100 -200.64543 -200.64543 -7.9866512e-09 7.5570524e-09 -1.3456826e-08 -1.806018e-08 -200.64543 0 1953158 -200.64543 -200.64543 -1.7096439e-09 -1.9921038e-09 -1.0349047e-09 -2.1019231e-09 -200.64543 0 Loop time of 12.641 on 1 procs for 1218 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.645378016 -200.645429659 -200.645429659 Force two-norm initial, final = 0.172828 1.61605e-11 Force max component initial, final = 0.127257 8.51215e-12 Final line search alpha, max atom move = 1 8.51215e-12 Iterations, force evaluations = 1218 2435 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.91 | 11.91 | 11.91 | 0.0 | 94.22 Neigh | 0.069875 | 0.069875 | 0.069875 | 0.0 | 0.55 Comm | 0.18048 | 0.18048 | 0.18048 | 0.0 | 1.43 Output | 0.00072503 | 0.00072503 | 0.00072503 | 0.0 | 0.01 Modify | 0.0025072 | 0.0025072 | 0.0025072 | 0.0 | 0.02 Other | | 0.4777 | | | 3.78 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: 74886 ave 74886 max 74886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74886 Ave neighs/atom = 645.569 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 : 1953158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1953158 -200.63691 -200.63691 2.8293287 -41.851887 34.54956 15.790314 -200.63691 0 1953200 -200.63699 -200.63699 0.31519385 1.1384455 1.3114191 -1.5042831 -200.63699 0 1953300 -200.63699 -200.63699 -0.12158592 -0.28830157 0.032252784 -0.10870896 -200.63699 0 1953400 -200.63699 -200.63699 -0.22542216 -0.13938044 -0.13737153 -0.3995145 -200.63699 0 1953500 -200.63699 -200.63699 -0.12088574 0.022299261 -0.26468132 -0.12027516 -200.63699 0 1953600 -200.63699 -200.63699 0.0063770394 0.0059596319 0.0060753292 0.0070961573 -200.63699 0 1953700 -200.63699 -200.63699 0.0001707482 -0.00027242078 -0.0011589628 0.0019436282 -200.63699 0 1953800 -200.63699 -200.63699 -0.00022247227 -0.00016826402 6.7204203e-05 -0.00056635699 -200.63699 0 1953871 -200.63699 -200.63699 4.0245493e-06 -0.00047584837 -7.9880969e-05 0.00056780299 -200.63699 0 Loop time of 7.44679 on 1 procs for 713 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 = -200.636906198 -200.636991938 -200.636991938 Force two-norm initial, final = 0.229298 3.02838e-06 Force max component initial, final = 0.16948 2.29923e-06 Final line search alpha, max atom move = 1 2.29923e-06 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9866 | 6.9866 | 6.9866 | 0.0 | 93.82 Neigh | 0.04194 | 0.04194 | 0.04194 | 0.0 | 0.56 Comm | 0.094553 | 0.094553 | 0.094553 | 0.0 | 1.27 Output | 0.00041127 | 0.00041127 | 0.00041127 | 0.0 | 0.01 Modify | 0.0014474 | 0.0014474 | 0.0014474 | 0.0 | 0.02 Other | | 0.3219 | | | 4.32 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: 74790 ave 74790 max 74790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74790 Ave neighs/atom = 644.741 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 : 1953871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1953871 -200.61575 -200.61575 6.9570023 -53.474187 36.116733 38.228461 -200.61575 0 1953900 -200.61599 -200.61599 0.001240274 3.1370423 -0.67661444 -2.4567071 -200.61599 0 1954000 -200.61603 -200.61603 0.82867544 1.7516278 2.0647523 -1.3303538 -200.61603 0 1954100 -200.61604 -200.61604 0.073657084 0.043954238 0.14962075 0.027396266 -200.61604 0 1954200 -200.61604 -200.61604 -0.03164461 -0.088064186 -0.062909692 0.056040048 -200.61604 0 1954300 -200.61604 -200.61604 -0.033498035 -0.0056373546 0.011470307 -0.10632706 -200.61604 0 1954400 -200.61604 -200.61604 -0.009418429 -0.012979072 -0.024056455 0.0087802395 -200.61604 0 1954500 -200.61604 -200.61604 0.011949054 -0.0024403801 0.01890352 0.019384022 -200.61604 0 1954600 -200.61604 -200.61604 0.00054210929 0.0037956785 0.0031145124 -0.005283863 -200.61604 0 1954700 -200.61604 -200.61604 -5.3771909e-05 -0.00012801195 3.3477387e-05 -6.6781164e-05 -200.61604 0 1954800 -200.61604 -200.61604 -2.6195611e-07 7.977112e-07 -1.5162136e-06 -6.7365969e-08 -200.61604 0 1954885 -200.61604 -200.61604 -5.0268271e-08 -4.967733e-08 -5.1897544e-08 -4.9229939e-08 -200.61604 0 Loop time of 10.6467 on 1 procs for 1014 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.615747727 -200.616037358 -200.616037358 Force two-norm initial, final = 0.305324 4.31738e-10 Force max component initial, final = 0.21655 2.10128e-10 Final line search alpha, max atom move = 1 2.10128e-10 Iterations, force evaluations = 1014 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9217 | 9.9217 | 9.9217 | 0.0 | 93.19 Neigh | 0.14728 | 0.14728 | 0.14728 | 0.0 | 1.38 Comm | 0.14597 | 0.14597 | 0.14597 | 0.0 | 1.37 Output | 0.00057459 | 0.00057459 | 0.00057459 | 0.0 | 0.01 Modify | 0.0020552 | 0.0020552 | 0.0020552 | 0.0 | 0.02 Other | | 0.4291 | | | 4.03 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: 74790 ave 74790 max 74790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74790 Ave neighs/atom = 644.741 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 : 1954885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1954885 -200.58553 -200.58553 9.9898463 -61.005555 35.9982 54.976894 -200.58553 0 1954900 -200.58598 -200.58598 -0.67891031 1.5804516 -1.6172321 -1.9999504 -200.58598 0 1955000 -200.58606 -200.58606 -0.60085155 0.46823861 -0.82834204 -1.4424512 -200.58606 0 1955100 -200.58606 -200.58606 -0.015014938 0.17747515 -0.0075614485 -0.21495851 -200.58606 0 1955200 -200.58606 -200.58606 0.06169276 -0.02873038 0.098269356 0.11553931 -200.58606 0 1955300 -200.58606 -200.58606 -0.00050114862 -0.017477844 -0.0095605804 0.025534979 -200.58606 0 1955400 -200.58606 -200.58606 0.0059616495 0.0078236981 0.0068647392 0.0031965113 -200.58606 0 1955500 -200.58606 -200.58606 0.018986264 0.0170615 0.020388999 0.019508292 -200.58606 0 1955555 -200.58606 -200.58606 0.00015966789 -0.0031462018 -0.0022110849 0.0058362904 -200.58606 0 Loop time of 7.13238 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 = -200.585528095 -200.586060969 -200.586060969 Force two-norm initial, final = 0.365818 2.85259e-05 Force max component initial, final = 0.247064 2.36331e-05 Final line search alpha, max atom move = 1 2.36331e-05 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5676 | 6.5676 | 6.5676 | 0.0 | 92.08 Neigh | 0.18794 | 0.18794 | 0.18794 | 0.0 | 2.64 Comm | 0.12725 | 0.12725 | 0.12725 | 0.0 | 1.78 Output | 0.00039697 | 0.00039697 | 0.00039697 | 0.0 | 0.01 Modify | 0.0013368 | 0.0013368 | 0.0013368 | 0.0 | 0.02 Other | | 0.2479 | | | 3.48 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: 74730 ave 74730 max 74730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74730 Ave neighs/atom = 644.224 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 : 1955555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1955555 -200.61551 -200.61551 -9.8033677 2.0747465 21.4493 -52.934149 -200.61551 0 1955600 -200.61591 -200.61591 -2.2899313 0.54718474 -10.380462 2.9634832 -200.61591 0 1955700 -200.61596 -200.61596 0.057308753 2.0375299 -0.79936291 -1.0662407 -200.61596 0 1955800 -200.61596 -200.61596 0.16808483 0.13047837 0.16126177 0.21251434 -200.61596 0 1955900 -200.61596 -200.61596 0.048649678 0.11527571 0.1069144 -0.076241072 -200.61596 0 1956000 -200.61596 -200.61596 -0.0019986197 0.018332629 -0.0010589324 -0.023269555 -200.61596 0 1956100 -200.61596 -200.61596 -0.040331758 -0.03793141 -0.052146547 -0.030917316 -200.61596 0 1956200 -200.61596 -200.61596 -0.016203042 -0.01538911 -0.0095783115 -0.023641705 -200.61596 0 1956300 -200.61596 -200.61596 0.00071931282 -5.4409098e-05 -0.00075829541 0.002970643 -200.61596 0 1956400 -200.61596 -200.61596 0.00070306167 -8.171617e-06 0.0014265958 0.00069076081 -200.61596 0 1956500 -200.61596 -200.61596 0.0023608896 0.0035420605 0.0016256854 0.0019149227 -200.61596 0 1956600 -200.61596 -200.61596 0.00013907136 0.00033545 -0.00060331991 0.00068508399 -200.61596 0 1956700 -200.61596 -200.61596 -4.3402188e-06 -4.4458235e-05 -2.6730527e-05 5.8168105e-05 -200.61596 0 1956800 -200.61596 -200.61596 2.3717525e-08 1.3159589e-07 -4.6281142e-08 -1.416217e-08 -200.61596 0 1956900 -200.61596 -200.61596 6.2723419e-09 1.0550304e-08 3.0775601e-09 5.1891613e-09 -200.61596 0 1957000 -200.61596 -200.61596 4.2800836e-10 -7.2429907e-10 1.0370607e-09 9.7126347e-10 -200.61596 0 1957100 -200.61596 -200.61596 1.0282966e-09 1.0739853e-10 1.7220285e-09 1.2554628e-09 -200.61596 0 1957166 -200.61596 -200.61596 1.1370724e-10 3.2715824e-10 -9.1945155e-10 9.3341503e-10 -200.61596 0 Loop time of 17.0232 on 1 procs for 1611 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.615508494 -200.615961444 -200.615961444 Force two-norm initial, final = 0.235324 5.53781e-12 Force max component initial, final = 0.214395 3.78099e-12 Final line search alpha, max atom move = 1 3.78099e-12 Iterations, force evaluations = 1611 3221 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.719 | 15.719 | 15.719 | 0.0 | 92.34 Neigh | 0.2833 | 0.2833 | 0.2833 | 0.0 | 1.66 Comm | 0.26505 | 0.26505 | 0.26505 | 0.0 | 1.56 Output | 0.00095081 | 0.00095081 | 0.00095081 | 0.0 | 0.01 Modify | 0.0032883 | 0.0032883 | 0.0032883 | 0.0 | 0.02 Other | | 0.7514 | | | 4.41 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: 74750 ave 74750 max 74750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74750 Ave neighs/atom = 644.397 Neighbor list builds = 106 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1957166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1957166 -200.58419 -200.58419 10.436807 -64.378676 38.966413 56.722684 -200.58419 0 1957200 -200.58468 -200.58468 1.3187622 1.9371443 4.2236094 -2.204467 -200.58468 0 1957300 -200.58475 -200.58475 0.2922107 0.33829301 0.72345464 -0.18511554 -200.58475 0 1957400 -200.58476 -200.58476 0.03185564 0.10849723 -0.10913918 0.096208875 -200.58476 0 1957500 -200.58476 -200.58476 0.04807572 0.071700587 0.059496373 0.0130302 -200.58476 0 1957600 -200.58476 -200.58476 0.00049962561 0.058814267 0.090950331 -0.14826572 -200.58476 0 1957700 -200.58476 -200.58476 -0.054874299 -0.068089861 -0.072171113 -0.024361923 -200.58476 0 1957730 -200.58476 -200.58476 0.0010534168 -0.0014347754 -0.00029959469 0.0048946205 -200.58476 0 Loop time of 6.22724 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 = -200.584189866 -200.584759811 -200.584759811 Force two-norm initial, final = 0.384386 3.10945e-05 Force max component initial, final = 0.260724 1.98199e-05 Final line search alpha, max atom move = 1 1.98199e-05 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4854 | 5.4854 | 5.4854 | 0.0 | 88.09 Neigh | 0.369 | 0.369 | 0.369 | 0.0 | 5.93 Comm | 0.11508 | 0.11508 | 0.11508 | 0.0 | 1.85 Output | 0.00038195 | 0.00038195 | 0.00038195 | 0.0 | 0.01 Modify | 0.0011406 | 0.0011406 | 0.0011406 | 0.0 | 0.02 Other | | 0.2562 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74546 ave 74546 max 74546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74546 Ave neighs/atom = 642.638 Neighbor list builds = 112 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 : 1957730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1957730 -200.55072 -200.55072 11.196597 -62.984021 35.229617 61.344196 -200.55072 0 1957800 -200.5513 -200.5513 0.63146797 -1.2083751 0.46190072 2.6408783 -200.5513 0 1957900 -200.55135 -200.55135 -0.02586048 -0.25393652 -0.046925482 0.22328057 -200.55135 0 1958000 -200.55135 -200.55135 -0.012288274 -0.10412767 -0.043999293 0.11126214 -200.55135 0 1958100 -200.55135 -200.55135 -0.081575944 -0.092077261 -0.093548649 -0.05910192 -200.55135 0 1958200 -200.55135 -200.55135 -0.010258965 0.06599546 0.076986184 -0.17375854 -200.55135 0 1958300 -200.55135 -200.55135 0.051613591 0.051845143 0.050355189 0.052640442 -200.55135 0 1958400 -200.55135 -200.55135 -0.028835994 0.0098067364 -0.013331834 -0.082982885 -200.55135 0 1958500 -200.55135 -200.55135 0.026012369 0.010912164 0.023264528 0.043860416 -200.55135 0 1958600 -200.55135 -200.55135 -0.017238334 -0.018506252 -0.021648805 -0.011559944 -200.55135 0 1958700 -200.55135 -200.55135 -0.015451462 -0.0067413109 -0.0068899945 -0.032723081 -200.55135 0 1958800 -200.55135 -200.55135 0.0073817498 0.0041182291 0.0031621272 0.014864893 -200.55135 0 1958900 -200.55135 -200.55135 -0.0042633288 -0.0083493523 -0.0083987395 0.0039581055 -200.55135 0 1959000 -200.55135 -200.55135 -0.0043272522 -0.0078374065 -0.0071805181 0.002036168 -200.55135 0 1959100 -200.55135 -200.55135 -0.0024978357 -0.0045682688 -0.004521105 0.0015958667 -200.55135 0 1959200 -200.55135 -200.55135 -0.0010577932 -0.0013000884 -0.00086493941 -0.0010083517 -200.55135 0 1959300 -200.55135 -200.55135 0.00042578853 0.00043717148 0.00040869761 0.0004314965 -200.55135 0 1959307 -200.55135 -200.55135 5.5717751e-06 6.2448898e-06 5.1940198e-06 5.2764155e-06 -200.55135 0 Loop time of 16.5953 on 1 procs for 1577 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.550720418 -200.551349992 -200.551349992 Force two-norm initial, final = 0.38675 5.05617e-07 Force max component initial, final = 0.255099 1.015e-07 Final line search alpha, max atom move = 0.5 5.07499e-08 Iterations, force evaluations = 1577 3153 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.479 | 15.479 | 15.479 | 0.0 | 93.28 Neigh | 0.23541 | 0.23541 | 0.23541 | 0.0 | 1.42 Comm | 0.22515 | 0.22515 | 0.22515 | 0.0 | 1.36 Output | 0.0009377 | 0.0009377 | 0.0009377 | 0.0 | 0.01 Modify | 0.0032046 | 0.0032046 | 0.0032046 | 0.0 | 0.02 Other | | 0.6513 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74322 ave 74322 max 74322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74322 Ave neighs/atom = 640.707 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 : 1959307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1959307 -200.51856 -200.51856 10.967509 -57.185894 30.623856 59.464565 -200.51856 0 1959400 -200.51913 -200.51913 0.45055708 0.047750213 0.38333336 0.92058766 -200.51913 0 1959500 -200.51913 -200.51913 -0.1074739 0.068512796 -0.32338898 -0.067545503 -200.51913 0 1959600 -200.51914 -200.51914 0.061172111 -0.025936582 0.058754563 0.15069835 -200.51914 0 1959700 -200.51914 -200.51914 0.0044179037 0.0036981615 0.0033916225 0.0061639273 -200.51914 0 1959800 -200.51914 -200.51914 0.050889566 0.062369521 0.061473728 0.02882545 -200.51914 0 1959900 -200.51914 -200.51914 0.00031487523 0.00054898084 0.0014613642 -0.0010657193 -200.51914 0 1960000 -200.51914 -200.51914 -0.00012508193 -0.00016175536 9.3755979e-05 -0.00030724642 -200.51914 0 1960100 -200.51914 -200.51914 -2.0764556e-07 2.4444089e-08 -4.6651475e-07 -1.8086602e-07 -200.51914 0 1960200 -200.51914 -200.51914 -1.4802796e-08 -2.1287587e-08 -1.2091132e-08 -1.102967e-08 -200.51914 0 1960300 -200.51914 -200.51914 -1.282808e-08 -2.0548758e-08 -2.4897654e-08 6.9621711e-09 -200.51914 0 1960375 -200.51914 -200.51914 -8.4071742e-10 -1.8981928e-10 -1.1135914e-09 -1.2187416e-09 -200.51914 0 Loop time of 11.2053 on 1 procs for 1068 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.5185628 -200.519135843 -200.519135843 Force two-norm initial, final = 0.359583 7.81838e-12 Force max component initial, final = 0.240868 4.93599e-12 Final line search alpha, max atom move = 1 4.93599e-12 Iterations, force evaluations = 1068 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.484 | 10.484 | 10.484 | 0.0 | 93.56 Neigh | 0.13359 | 0.13359 | 0.13359 | 0.0 | 1.19 Comm | 0.15 | 0.15 | 0.15 | 0.0 | 1.34 Output | 0.0087795 | 0.0087795 | 0.0087795 | 0.0 | 0.08 Modify | 0.01033 | 0.01033 | 0.01033 | 0.0 | 0.09 Other | | 0.4188 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74106 ave 74106 max 74106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74106 Ave neighs/atom = 638.845 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 : 1960375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1960375 -200.4905 -200.4905 9.4582427 -48.371348 24.738227 52.007849 -200.4905 0 1960400 -200.49087 -200.49087 -2.9080389 -5.98444 -1.336277 -1.4033995 -200.49087 0 1960500 -200.49092 -200.49092 -1.3926968 -0.62111061 -2.8232541 -0.73372561 -200.49092 0 1960600 -200.49093 -200.49093 0.078656468 -0.62826963 0.45519699 0.40904203 -200.49093 0 1960700 -200.49093 -200.49093 -0.41769908 -0.70731922 -0.24867037 -0.29710766 -200.49093 0 1960800 -200.49093 -200.49093 -0.24803486 -0.19671262 -0.14439657 -0.40299541 -200.49093 0 1960900 -200.49093 -200.49093 -0.14443873 -0.044922723 -0.12551359 -0.26287988 -200.49093 0 1961000 -200.49093 -200.49093 0.10292093 0.14934196 0.089980434 0.069440385 -200.49093 0 1961100 -200.49093 -200.49093 -0.03252106 -0.13855655 0.013334344 0.027659022 -200.49093 0 1961200 -200.49093 -200.49093 -0.016336131 -0.027860353 -0.027556981 0.0064089399 -200.49093 0 1961300 -200.49093 -200.49093 0.00094157329 -0.0015473978 0.0014927274 0.0028793903 -200.49093 0 1961400 -200.49093 -200.49093 0.00019367547 0.0001863306 -0.0004393641 0.00083405991 -200.49093 0 1961500 -200.49093 -200.49093 5.8204395e-05 -0.00027387532 0.00039453931 5.3949197e-05 -200.49093 0 1961600 -200.49093 -200.49093 3.5409521e-06 7.3897732e-06 1.1000998e-05 -7.7679148e-06 -200.49093 0 1961683 -200.49093 -200.49093 -3.5625392e-06 -8.7341102e-06 -4.9812564e-06 3.0277491e-06 -200.49093 0 Loop time of 13.8553 on 1 procs for 1308 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.490498843 -200.490930454 -200.490930454 Force two-norm initial, final = 0.307475 5.34245e-08 Force max component initial, final = 0.210682 3.53937e-08 Final line search alpha, max atom move = 1 3.53937e-08 Iterations, force evaluations = 1308 2615 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.796 | 12.796 | 12.796 | 0.0 | 92.35 Neigh | 0.20202 | 0.20202 | 0.20202 | 0.0 | 1.46 Comm | 0.26273 | 0.26273 | 0.26273 | 0.0 | 1.90 Output | 0.00076318 | 0.00076318 | 0.00076318 | 0.0 | 0.01 Modify | 0.0026846 | 0.0026846 | 0.0026846 | 0.0 | 0.02 Other | | 0.5914 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74330 ave 74330 max 74330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74330 Ave neighs/atom = 640.776 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 : 1961683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1961683 -200.46863 -200.46863 7.1066966 -36.871772 17.957131 40.234731 -200.46863 0 1961700 -200.46885 -200.46885 -0.99565519 -1.1222532 -2.4273867 0.56267433 -200.46885 0 1961800 -200.46888 -200.46888 -1.0909485 -0.70459449 -0.51875509 -2.0494958 -200.46888 0 1961900 -200.46889 -200.46889 0.3358478 -0.27777892 0.23831126 1.0470111 -200.46889 0 1962000 -200.46889 -200.46889 0.050501966 0.033281226 -0.22798555 0.34621022 -200.46889 0 1962100 -200.46889 -200.46889 0.20768855 0.35037693 0.18838253 0.084306204 -200.46889 0 1962200 -200.46889 -200.46889 -0.0077733826 -0.021026189 0.031251282 -0.033545241 -200.46889 0 1962300 -200.46889 -200.46889 0.014347051 0.018591927 0.016877688 0.0075715373 -200.46889 0 1962400 -200.46889 -200.46889 0.00012526466 -0.0092137183 0.0066703205 0.0029191918 -200.46889 0 1962500 -200.46889 -200.46889 7.325829e-05 0.00010659532 0.00035556205 -0.0002423825 -200.46889 0 1962600 -200.46889 -200.46889 0.00017974995 0.0003961171 0.00045869209 -0.00031555933 -200.46889 0 1962700 -200.46889 -200.46889 0.00069410654 0.0010970782 0.00062771668 0.00035752478 -200.46889 0 1962800 -200.46889 -200.46889 -5.0712699e-05 -7.1271675e-05 5.8916648e-05 -0.00013978307 -200.46889 0 1962900 -200.46889 -200.46889 1.0150024e-08 -9.5640641e-08 3.8991585e-08 8.7099129e-08 -200.46889 0 1963000 -200.46889 -200.46889 2.2052575e-10 -8.3991562e-08 7.4383277e-08 1.0269862e-08 -200.46889 0 1963041 -200.46889 -200.46889 -1.8008062e-09 5.0708038e-10 -1.3125253e-09 -4.5969736e-09 -200.46889 0 Loop time of 14.3362 on 1 procs for 1358 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.468626692 -200.468886807 -200.468886807 Force two-norm initial, final = 0.234996 2.17999e-11 Force max component initial, final = 0.163004 1.86223e-11 Final line search alpha, max atom move = 1 1.86223e-11 Iterations, force evaluations = 1358 2716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.349 | 13.349 | 13.349 | 0.0 | 93.11 Neigh | 0.17279 | 0.17279 | 0.17279 | 0.0 | 1.21 Comm | 0.25666 | 0.25666 | 0.25666 | 0.0 | 1.79 Output | 0.00079942 | 0.00079942 | 0.00079942 | 0.0 | 0.01 Modify | 0.0027239 | 0.0027239 | 0.0027239 | 0.0 | 0.02 Other | | 0.5542 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74346 ave 74346 max 74346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74346 Ave neighs/atom = 640.914 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 : 1963041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1963041 -200.45442 -200.45442 5.0507836 -23.271364 11.508633 26.915082 -200.45442 0 1963100 -200.45453 -200.45453 0.037827847 0.50912791 -0.25742445 -0.13821991 -200.45453 0 1963200 -200.45454 -200.45454 -0.12087694 -0.12260174 -0.10946944 -0.13055963 -200.45454 0 1963300 -200.45454 -200.45454 -0.081616575 -0.23243856 -0.18643629 0.17402512 -200.45454 0 1963400 -200.45454 -200.45454 -0.0078601322 0.030453049 -0.039099051 -0.014934395 -200.45454 0 1963500 -200.45454 -200.45454 0.0078261215 0.0053470653 0.0016306699 0.016500629 -200.45454 0 1963600 -200.45454 -200.45454 -0.00066016431 -0.0016701749 0.002002789 -0.002313107 -200.45454 0 1963614 -200.45454 -200.45454 0.0027505363 -0.00053343014 0.0042725465 0.0045124927 -200.45454 0 Loop time of 6.10961 on 1 procs for 573 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.454424353 -200.454537489 -200.454537489 Force two-norm initial, final = 0.152996 2.56665e-05 Force max component initial, final = 0.109049 1.82819e-05 Final line search alpha, max atom move = 1 1.82819e-05 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.521 | 5.521 | 5.521 | 0.0 | 90.37 Neigh | 0.11494 | 0.11494 | 0.11494 | 0.0 | 1.88 Comm | 0.1147 | 0.1147 | 0.1147 | 0.0 | 1.88 Output | 0.00038195 | 0.00038195 | 0.00038195 | 0.0 | 0.01 Modify | 0.0011518 | 0.0011518 | 0.0011518 | 0.0 | 0.02 Other | | 0.3575 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9394 ave 9394 max 9394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74358 ave 74358 max 74358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74358 Ave neighs/atom = 641.017 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 : 1963614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1963614 -200.44876 -200.44876 1.7477815 -9.5366297 4.3611838 10.41879 -200.44876 0 1963700 -200.44878 -200.44878 0.093068567 0.12259501 0.05864623 0.09796446 -200.44878 0 1963800 -200.44878 -200.44878 -0.30944285 -0.22587723 -0.33995552 -0.36249581 -200.44878 0 1963900 -200.44878 -200.44878 0.024051335 0.068175185 0.011303623 -0.0073248025 -200.44878 0 1964000 -200.44878 -200.44878 -0.011352014 -0.016079208 -0.0079269088 -0.010049925 -200.44878 0 1964078 -200.44878 -200.44878 -0.0015049403 -0.001589056 -0.00067615976 -0.0022496053 -200.44878 0 Loop time of 4.87251 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 = -200.448763921 -200.448784362 -200.448784362 Force two-norm initial, final = 0.0605873 1.2498e-05 Force max component initial, final = 0.0422147 9.11473e-06 Final line search alpha, max atom move = 1 9.11473e-06 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5954 | 4.5954 | 4.5954 | 0.0 | 94.31 Neigh | 0.023176 | 0.023176 | 0.023176 | 0.0 | 0.48 Comm | 0.074763 | 0.074763 | 0.074763 | 0.0 | 1.53 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.01 Modify | 0.0009532 | 0.0009532 | 0.0009532 | 0.0 | 0.02 Other | | 0.1779 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74382 ave 74382 max 74382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74382 Ave neighs/atom = 641.224 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 : 1964078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1964078 -200.45197 -200.45197 -0.85716249 5.1783961 -2.3421181 -5.4077654 -200.45197 0 1964100 -200.45198 -200.45198 0.016534898 -0.24565887 0.095425008 0.19983856 -200.45198 0 1964200 -200.45198 -200.45198 0.089597071 0.1946662 0.38157302 -0.30744801 -200.45198 0 1964300 -200.45198 -200.45198 -0.035136559 0.055785305 -0.067131234 -0.094063747 -200.45198 0 1964400 -200.45198 -200.45198 0.032697607 0.025673004 0.043737802 0.028682015 -200.45198 0 1964500 -200.45198 -200.45198 0.0019626883 0.0023454012 0.0013061382 0.0022365254 -200.45198 0 1964503 -200.45198 -200.45198 0.013187779 0.026553838 0.0065060888 0.0065034102 -200.45198 0 Loop time of 4.44175 on 1 procs for 425 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.45196965 -200.451977912 -200.451977912 Force two-norm initial, final = 0.0323174 0.000113984 Force max component initial, final = 0.0219115 0.000107589 Final line search alpha, max atom move = 1 0.000107589 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1553 | 4.1553 | 4.1553 | 0.0 | 93.55 Neigh | 0.031845 | 0.031845 | 0.031845 | 0.0 | 0.72 Comm | 0.070062 | 0.070062 | 0.070062 | 0.0 | 1.58 Output | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.01 Modify | 0.0008707 | 0.0008707 | 0.0008707 | 0.0 | 0.02 Other | | 0.1834 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74378 ave 74378 max 74378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74378 Ave neighs/atom = 641.19 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 : 1964503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1964503 -200.46384 -200.46384 -3.8851564 19.342703 -9.2082209 -21.789951 -200.46384 0 1964600 -200.46392 -200.46392 0.012951919 -0.12231439 0.72681344 -0.5656433 -200.46392 0 1964700 -200.46392 -200.46392 -0.071266794 -0.072671562 0.060430303 -0.20155912 -200.46392 0 1964800 -200.46392 -200.46392 0.043684011 0.11372303 -0.0021421744 0.019471173 -200.46392 0 1964900 -200.46392 -200.46392 -0.011091318 0.0081540141 -0.037487093 -0.0039408758 -200.46392 0 1964986 -200.46392 -200.46392 -0.012174539 -0.0080146681 -0.012340434 -0.016168514 -200.46392 0 Loop time of 5.08424 on 1 procs for 483 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.463844751 -200.463921244 -200.463921244 Force two-norm initial, final = 0.125036 0.000105025 Force max component initial, final = 0.088289 6.55147e-05 Final line search alpha, max atom move = 1 6.55147e-05 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7958 | 4.7958 | 4.7958 | 0.0 | 94.33 Neigh | 0.042681 | 0.042681 | 0.042681 | 0.0 | 0.84 Comm | 0.069644 | 0.069644 | 0.069644 | 0.0 | 1.37 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.00 Modify | 0.0010014 | 0.0010014 | 0.0010014 | 0.0 | 0.02 Other | | 0.1749 | | | 3.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74366 ave 74366 max 74366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74366 Ave neighs/atom = 641.086 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 : 1964986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1964986 -200.48366 -200.48366 -6.7307199 32.113457 -15.976313 -36.329304 -200.48366 0 1965000 -200.48383 -200.48383 1.6319031 1.9469155 1.3969806 1.5518133 -200.48383 0 1965100 -200.48386 -200.48386 0.093830881 -0.77488267 0.34782127 0.70855404 -200.48386 0 1965200 -200.48387 -200.48387 -0.32431807 -0.6487807 -0.18058947 -0.14358405 -200.48387 0 1965300 -200.48387 -200.48387 0.10271416 0.11207062 0.046304091 0.14976776 -200.48387 0 1965400 -200.48387 -200.48387 -0.033606748 -0.020373905 -0.011674833 -0.068771507 -200.48387 0 1965500 -200.48387 -200.48387 -0.0015840762 -0.0011103683 -0.0025395708 -0.0011022896 -200.48387 0 1965600 -200.48387 -200.48387 -0.0011136603 -0.0005602034 0.0012514639 -0.0040322414 -200.48387 0 1965700 -200.48387 -200.48387 0.0010125541 0.00083855495 0.0022915193 -9.2411838e-05 -200.48387 0 1965800 -200.48387 -200.48387 5.1312591e-08 8.1723891e-09 9.6693409e-08 4.9071976e-08 -200.48387 0 1965900 -200.48387 -200.48387 1.4514877e-08 -7.9816799e-08 5.8459321e-08 6.490211e-08 -200.48387 0 1966000 -200.48387 -200.48387 -1.1363679e-08 -9.3878703e-09 -4.9582779e-09 -1.9744889e-08 -200.48387 0 1966100 -200.48387 -200.48387 -1.1004336e-10 1.1678343e-10 -7.7061175e-11 -3.6985234e-10 -200.48387 0 1966200 -200.48387 -200.48387 -2.9282982e-10 2.6628719e-11 -8.8235627e-10 -2.2761901e-11 -200.48387 0 1966216 -200.48387 -200.48387 6.1227311e-11 -1.9957995e-10 2.4124776e-10 1.4201412e-10 -200.48387 0 Loop time of 12.874 on 1 procs for 1230 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.483656955 -200.483866717 -200.483866717 Force two-norm initial, final = 0.208825 1.57425e-12 Force max component initial, final = 0.147194 9.77486e-13 Final line search alpha, max atom move = 1 9.77486e-13 Iterations, force evaluations = 1230 2460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.107 | 12.107 | 12.107 | 0.0 | 94.04 Neigh | 0.09426 | 0.09426 | 0.09426 | 0.0 | 0.73 Comm | 0.16531 | 0.16531 | 0.16531 | 0.0 | 1.28 Output | 0.00075793 | 0.00075793 | 0.00075793 | 0.0 | 0.01 Modify | 0.002532 | 0.002532 | 0.002532 | 0.0 | 0.02 Other | | 0.5044 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74358 ave 74358 max 74358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74358 Ave neighs/atom = 641.017 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 : 1966216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1966216 -200.5101 -200.5101 -8.7006815 43.891217 -22.289265 -47.703996 -200.5101 0 1966300 -200.51047 -200.51047 0.070533145 0.31983906 -0.19075745 0.082517831 -200.51047 0 1966400 -200.51047 -200.51047 -0.21183513 -0.35777332 0.12808134 -0.40581343 -200.51047 0 1966500 -200.51047 -200.51047 0.0018095994 -0.0088151841 -0.037281007 0.051524989 -200.51047 0 1966600 -200.51047 -200.51047 -0.00031358497 -9.4262082e-05 -0.00045030024 -0.00039619258 -200.51047 0 1966700 -200.51047 -200.51047 -0.0045747326 -0.0059699201 -0.0038875789 -0.0038666988 -200.51047 0 1966800 -200.51047 -200.51047 0.0010658454 0.0012676337 0.0015660793 0.00036382336 -200.51047 0 1966882 -200.51047 -200.51047 0.00025548343 0.00014861555 0.00036444229 0.00025339243 -200.51047 0 Loop time of 7.05428 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 = -200.510100462 -200.51047301 -200.51047301 Force two-norm initial, final = 0.280301 2.29283e-06 Force max component initial, final = 0.193268 1.47658e-06 Final line search alpha, max atom move = 1 1.47658e-06 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5382 | 6.5382 | 6.5382 | 0.0 | 92.68 Neigh | 0.10635 | 0.10635 | 0.10635 | 0.0 | 1.51 Comm | 0.099565 | 0.099565 | 0.099565 | 0.0 | 1.41 Output | 0.00034595 | 0.00034595 | 0.00034595 | 0.0 | 0.00 Modify | 0.0013726 | 0.0013726 | 0.0013726 | 0.0 | 0.02 Other | | 0.3084 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74138 ave 74138 max 74138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74138 Ave neighs/atom = 639.121 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 : 1966882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1966882 -200.54125 -200.54125 -10.38852 53.132498 -28.176009 -56.122051 -200.54125 0 1966900 -200.54169 -200.54169 -0.62063747 -1.122436 -0.76421226 0.024735871 -200.54169 0 1967000 -200.54177 -200.54177 0.059422159 -0.16087808 0.014031909 0.32511265 -200.54177 0 1967100 -200.54177 -200.54177 0.33226545 0.28094319 0.36614367 0.3497095 -200.54177 0 1967200 -200.54177 -200.54177 -0.01236979 -0.096289283 -0.075090743 0.13427066 -200.54177 0 1967300 -200.54177 -200.54177 0.02366797 0.048889408 0.025442484 -0.0033279821 -200.54177 0 1967400 -200.54177 -200.54177 0.011498519 0.039178746 0.021721161 -0.02640435 -200.54177 0 1967500 -200.54177 -200.54177 -0.030696496 -0.0072449972 -0.017305048 -0.067539444 -200.54177 0 1967600 -200.54177 -200.54177 -0.0082382137 -0.010116371 -0.009177367 -0.0054209035 -200.54177 0 1967700 -200.54177 -200.54177 0.0005196295 0.00046249988 0.00099870149 9.7687132e-05 -200.54177 0 1967800 -200.54177 -200.54177 0.0036412464 0.0076532215 0.0020453639 0.0012251538 -200.54177 0 1967807 -200.54177 -200.54177 0.001264251 0.0014366665 0.0023379771 1.8109437e-05 -200.54177 0 Loop time of 9.87151 on 1 procs for 925 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.54124621 -200.541770169 -200.541770169 Force two-norm initial, final = 0.336195 1.18495e-05 Force max component initial, final = 0.227355 9.47219e-06 Final line search alpha, max atom move = 1 9.47219e-06 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.05 | 9.05 | 9.05 | 0.0 | 91.68 Neigh | 0.28145 | 0.28145 | 0.28145 | 0.0 | 2.85 Comm | 0.15689 | 0.15689 | 0.15689 | 0.0 | 1.59 Output | 0.00060821 | 0.00060821 | 0.00060821 | 0.0 | 0.01 Modify | 0.0019882 | 0.0019882 | 0.0019882 | 0.0 | 0.02 Other | | 0.3806 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74310 ave 74310 max 74310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74310 Ave neighs/atom = 640.603 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 : 1967807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1967807 -200.57454 -200.57454 -10.829933 59.705616 -32.966945 -59.228471 -200.57454 0 1967900 -200.57515 -200.57515 -0.0053030974 0.35926455 -0.084372424 -0.29080141 -200.57515 0 1968000 -200.57515 -200.57515 -0.094393752 0.42750964 -0.32258119 -0.3881097 -200.57515 0 1968100 -200.57515 -200.57515 -0.10619735 -0.21475536 -0.24665398 0.14281729 -200.57515 0 1968200 -200.57515 -200.57515 0.11934658 0.12984645 0.083294956 0.14489834 -200.57515 0 1968300 -200.57515 -200.57515 0.0032131736 0.0016999443 0.013182841 -0.0052432642 -200.57515 0 1968400 -200.57515 -200.57515 -0.00013064982 -0.0023675527 -0.0018022936 0.0037778968 -200.57515 0 1968500 -200.57515 -200.57515 -0.00025286731 -8.7331808e-05 -0.00029528269 -0.00037598743 -200.57515 0 1968600 -200.57515 -200.57515 1.1605676e-08 2.1724131e-09 -1.4876615e-08 4.7521231e-08 -200.57515 0 1968685 -200.57515 -200.57515 -5.1161747e-10 -9.5061905e-09 -5.6971771e-09 1.3668515e-08 -200.57515 0 Loop time of 9.23258 on 1 procs for 878 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.574543975 -200.575149167 -200.575149167 Force two-norm initial, final = 0.368947 7.97846e-11 Force max component initial, final = 0.241851 5.53749e-11 Final line search alpha, max atom move = 1 5.53749e-11 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6317 | 8.6317 | 8.6317 | 0.0 | 93.49 Neigh | 0.097786 | 0.097786 | 0.097786 | 0.0 | 1.06 Comm | 0.10525 | 0.10525 | 0.10525 | 0.0 | 1.14 Output | 0.00046825 | 0.00046825 | 0.00046825 | 0.0 | 0.01 Modify | 0.010052 | 0.010052 | 0.010052 | 0.0 | 0.11 Other | | 0.3873 | | | 4.19 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: 74338 ave 74338 max 74338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74338 Ave neighs/atom = 640.845 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 : 1968685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1968685 -200.60677 -200.60677 -10.596617 62.434994 -36.960298 -57.264545 -200.60677 0 1968700 -200.60726 -200.60726 -11.122814 -1.8827621 -30.198532 -1.2871487 -200.60726 0 1968800 -200.60735 -200.60735 -0.61013813 0.42993479 -1.2488098 -1.0115394 -200.60735 0 1968900 -200.60735 -200.60735 0.033916331 0.38675775 -0.29738517 0.01237641 -200.60735 0 1969000 -200.60736 -200.60736 -0.42534466 -0.47585991 -0.57641701 -0.22375705 -200.60736 0 1969100 -200.60736 -200.60736 0.011414397 0.024205712 0.0097574335 0.00028004595 -200.60736 0 1969200 -200.60736 -200.60736 -0.0028393903 -0.021904911 0.0096906326 0.0036961071 -200.60736 0 1969300 -200.60736 -200.60736 0.00053619109 0.0027293875 0.00033656599 -0.0014573802 -200.60736 0 1969400 -200.60736 -200.60736 -0.0020701245 -0.001913969 -0.0067288693 0.0024324647 -200.60736 0 1969500 -200.60736 -200.60736 -9.2685417e-06 0.00021071816 9.5412722e-05 -0.00033393651 -200.60736 0 1969600 -200.60736 -200.60736 0.00022298019 0.00037116063 0.0004753176 -0.00017753764 -200.60736 0 1969700 -200.60736 -200.60736 7.4736657e-05 6.226194e-05 6.2626369e-05 9.9321662e-05 -200.60736 0 1969800 -200.60736 -200.60736 7.8543484e-05 0.00051229215 -0.00046703686 0.00019037517 -200.60736 0 1969859 -200.60736 -200.60736 0.00012591338 0.00010325293 0.00010204711 0.00017244009 -200.60736 0 Loop time of 12.3793 on 1 procs for 1174 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.606772818 -200.607355588 -200.607355588 Force two-norm initial, final = 0.377151 9.2562e-07 Force max component initial, final = 0.252883 6.98534e-07 Final line search alpha, max atom move = 1 6.98534e-07 Iterations, force evaluations = 1174 2347 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.527 | 11.527 | 11.527 | 0.0 | 93.11 Neigh | 0.1859 | 0.1859 | 0.1859 | 0.0 | 1.50 Comm | 0.21272 | 0.21272 | 0.21272 | 0.0 | 1.72 Output | 0.00070238 | 0.00070238 | 0.00070238 | 0.0 | 0.01 Modify | 0.0025277 | 0.0025277 | 0.0025277 | 0.0 | 0.02 Other | | 0.4506 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74702 ave 74702 max 74702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74702 Ave neighs/atom = 643.983 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 : 1969859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1969859 -200.63424 -200.63424 -8.6196626 61.639633 -39.422143 -48.076477 -200.63424 0 1969900 -200.63463 -200.63463 -0.98400341 -1.7768046 -1.1090944 -0.066111201 -200.63463 0 1970000 -200.63467 -200.63467 -1.2815389 -2.386267 -1.4568403 -0.0015094181 -200.63467 0 1970100 -200.63468 -200.63468 0.024346777 0.1035575 -0.19398007 0.1634629 -200.63468 0 1970200 -200.63468 -200.63468 0.061068936 0.048658369 0.10665356 0.027894877 -200.63468 0 1970300 -200.63468 -200.63468 0.0072066993 0.023149384 -0.02053715 0.019007863 -200.63468 0 1970400 -200.63468 -200.63468 0.0054414896 0.0074699762 -0.0060376782 0.014892171 -200.63468 0 1970500 -200.63468 -200.63468 0.0040557389 -5.1716061e-05 0.0069822207 0.005236712 -200.63468 0 1970600 -200.63468 -200.63468 1.9332814e-06 1.449635e-05 1.4922542e-05 -2.3619049e-05 -200.63468 0 1970700 -200.63468 -200.63468 8.71243e-07 8.3600866e-07 4.7152417e-07 1.3061962e-06 -200.63468 0 1970800 -200.63468 -200.63468 1.5857448e-07 -7.2394113e-08 3.4487304e-07 2.032445e-07 -200.63468 0 1970900 -200.63468 -200.63468 3.8953269e-09 1.4297823e-07 -2.3900585e-07 1.077136e-07 -200.63468 0 1970949 -200.63468 -200.63468 9.9623875e-09 -2.9505039e-08 2.4153288e-08 3.5238914e-08 -200.63468 0 Loop time of 11.5839 on 1 procs for 1090 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.63423626 -200.634681873 -200.634681873 Force two-norm initial, final = 0.356698 2.23768e-10 Force max component initial, final = 0.249638 1.42733e-10 Final line search alpha, max atom move = 1 1.42733e-10 Iterations, force evaluations = 1090 2179 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.692 | 10.692 | 10.692 | 0.0 | 92.30 Neigh | 0.2267 | 0.2267 | 0.2267 | 0.0 | 1.96 Comm | 0.18649 | 0.18649 | 0.18649 | 0.0 | 1.61 Output | 0.00064254 | 0.00064254 | 0.00064254 | 0.0 | 0.01 Modify | 0.0022583 | 0.0022583 | 0.0022583 | 0.0 | 0.02 Other | | 0.4755 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74746 ave 74746 max 74746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74746 Ave neighs/atom = 644.362 Neighbor list builds = 83 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 : 1970949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1970949 -200.653 -200.653 -5.9399595 55.774035 -40.600786 -32.993127 -200.653 0 1971000 -200.65324 -200.65324 -0.11835645 -0.472124 -0.34476446 0.46181911 -200.65324 0 1971100 -200.65325 -200.65325 -0.40387524 -0.59069286 -0.42595569 -0.19497718 -200.65325 0 1971200 -200.65325 -200.65325 -0.26383709 -0.28903946 -0.22977734 -0.27269449 -200.65325 0 1971300 -200.65325 -200.65325 -0.14230086 -0.17995301 -0.1749652 -0.07198438 -200.65325 0 1971400 -200.65325 -200.65325 0.04568719 0.012040515 0.07570734 0.049313716 -200.65325 0 1971500 -200.65325 -200.65325 0.0010017578 -0.0016830484 0.009980082 -0.0052917603 -200.65325 0 1971600 -200.65325 -200.65325 0.0016844105 0.010935153 -0.0051498499 -0.0007320716 -200.65325 0 1971700 -200.65325 -200.65325 -1.0705482e-06 -2.8088064e-05 -3.8341913e-05 6.3218333e-05 -200.65325 0 1971800 -200.65325 -200.65325 -1.2836837e-05 3.6311454e-05 -7.959971e-05 4.7777431e-06 -200.65325 0 1971900 -200.65325 -200.65325 -8.5329734e-07 -6.0771188e-06 -4.1006109e-06 7.6178377e-06 -200.65325 0 1972000 -200.65325 -200.65325 -1.815451e-08 -3.2785374e-07 1.1395895e-06 -8.6619928e-07 -200.65325 0 1972100 -200.65325 -200.65325 2.7426997e-08 5.9488527e-08 2.2885455e-08 -9.2990206e-11 -200.65325 0 1972184 -200.65325 -200.65325 -8.1149685e-10 -9.2216118e-10 -6.0834738e-10 -9.03982e-10 -200.65325 0 Loop time of 12.9692 on 1 procs for 1235 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.653004416 -200.653248324 -200.653248324 Force two-norm initial, final = 0.310844 7.72624e-12 Force max component initial, final = 0.225866 3.73292e-12 Final line search alpha, max atom move = 1 3.73292e-12 Iterations, force evaluations = 1235 2469 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.07 | 12.07 | 12.07 | 0.0 | 93.07 Neigh | 0.13037 | 0.13037 | 0.13037 | 0.0 | 1.01 Comm | 0.22419 | 0.22419 | 0.22419 | 0.0 | 1.73 Output | 0.00068831 | 0.00068831 | 0.00068831 | 0.0 | 0.01 Modify | 0.0025153 | 0.0025153 | 0.0025153 | 0.0 | 0.02 Other | | 0.5415 | | | 4.18 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: 74778 ave 74778 max 74778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74778 Ave neighs/atom = 644.638 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1972184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1972184 -200.65944 -200.65944 -2.0309861 45.482603 -40.122014 -11.453548 -200.65944 0 1972200 -200.65952 -200.65952 -0.20772513 -0.098337109 -0.16273651 -0.36210177 -200.65952 0 1972300 -200.65952 -200.65952 -0.13276176 0.067487592 -0.22977027 -0.2360026 -200.65952 0 1972400 -200.65952 -200.65952 -0.0015769188 0.026844168 -0.010631434 -0.02094349 -200.65952 0 1972500 -200.65952 -200.65952 0.0027216324 0.0034607736 0.00014798472 0.004556139 -200.65952 0 1972600 -200.65952 -200.65952 -0.00042871464 -0.00051761955 -0.00056180023 -0.00020672412 -200.65952 0 1972700 -200.65952 -200.65952 -1.1137785e-06 -1.117209e-06 -1.182524e-06 -1.0416023e-06 -200.65952 0 1972727 -200.65952 -200.65952 1.3409017e-06 4.6301176e-06 -1.1420255e-06 5.3461293e-07 -200.65952 0 Loop time of 5.71668 on 1 procs for 543 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 = -200.659443958 -200.659521114 -200.659521114 Force two-norm initial, final = 0.250171 1.94681e-08 Force max component initial, final = 0.184179 1.87436e-08 Final line search alpha, max atom move = 1 1.87436e-08 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3635 | 5.3635 | 5.3635 | 0.0 | 93.82 Neigh | 0.060107 | 0.060107 | 0.060107 | 0.0 | 1.05 Comm | 0.091414 | 0.091414 | 0.091414 | 0.0 | 1.60 Output | 0.00037122 | 0.00037122 | 0.00037122 | 0.0 | 0.01 Modify | 0.0011356 | 0.0011356 | 0.0011356 | 0.0 | 0.02 Other | | 0.2002 | | | 3.50 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: 74858 ave 74858 max 74858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74858 Ave neighs/atom = 645.328 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 : 1972727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1972727 -200.65085 -200.65085 2.9485324 31.757611 -37.896514 14.984501 -200.65085 0 1972800 -200.65093 -200.65093 0.21391017 0.1504391 0.21943831 0.27185309 -200.65093 0 1972900 -200.65093 -200.65093 0.38946422 0.33609135 0.40855636 0.42374493 -200.65093 0 1973000 -200.65093 -200.65093 -0.041814998 -0.066572173 -0.11818145 0.059308625 -200.65093 0 1973100 -200.65093 -200.65093 -0.15298762 -0.23677432 -0.25609882 0.033910296 -200.65093 0 1973200 -200.65093 -200.65093 -0.051860522 -0.013910485 -0.084339796 -0.057331286 -200.65093 0 1973300 -200.65093 -200.65093 -0.11119458 -0.14143525 -0.1151056 -0.077042875 -200.65093 0 1973400 -200.65093 -200.65093 -0.063432434 -0.054478181 -0.11760905 -0.018210067 -200.65093 0 1973500 -200.65093 -200.65093 0.0023267572 0.012596203 -0.010632372 0.0050164404 -200.65093 0 1973600 -200.65093 -200.65093 -0.0081761308 0.039755773 -0.018781567 -0.045502598 -200.65093 0 1973700 -200.65093 -200.65093 0.012069767 0.0075240573 0.019704965 0.0089802806 -200.65093 0 1973800 -200.65093 -200.65093 0.00085158777 0.00087636027 0.0016507628 2.7640204e-05 -200.65093 0 1973886 -200.65093 -200.65093 7.0260607e-08 7.9208766e-07 7.838613e-07 -1.3651671e-06 -200.65093 0 Loop time of 12.0519 on 1 procs for 1159 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.650852104 -200.650927896 -200.650927896 Force two-norm initial, final = 0.209662 1.10106e-08 Force max component initial, final = 0.153457 5.52789e-09 Final line search alpha, max atom move = 1 5.52789e-09 Iterations, force evaluations = 1159 2318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.324 | 11.324 | 11.324 | 0.0 | 93.96 Neigh | 0.056165 | 0.056165 | 0.056165 | 0.0 | 0.47 Comm | 0.19007 | 0.19007 | 0.19007 | 0.0 | 1.58 Output | 0.00063634 | 0.00063634 | 0.00063634 | 0.0 | 0.01 Modify | 0.0024266 | 0.0024266 | 0.0024266 | 0.0 | 0.02 Other | | 0.4782 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74910 ave 74910 max 74910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74910 Ave neighs/atom = 645.776 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 : 1973886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1973886 -200.62606 -200.62606 8.1753987 14.918789 -34.276878 43.884285 -200.62606 0 1973900 -200.62632 -200.62632 -2.3439098 -2.0123743 -3.1961778 -1.8231772 -200.62632 0 1974000 -200.62639 -200.62639 0.061363675 0.15427028 0.43097174 -0.40115101 -200.62639 0 1974100 -200.62639 -200.62639 0.51796659 0.51208481 0.16312644 0.87868852 -200.62639 0 1974200 -200.62639 -200.62639 0.059849711 0.22724888 0.36722622 -0.41492597 -200.62639 0 1974300 -200.62639 -200.62639 0.014354233 -0.010290984 0.025101872 0.028251811 -200.62639 0 1974400 -200.62639 -200.62639 -0.013493523 0.0087763372 -0.025330645 -0.02392626 -200.62639 0 1974500 -200.62639 -200.62639 0.00029233313 8.6686489e-05 0.00032335977 0.00046695315 -200.62639 0 1974511 -200.62639 -200.62639 -0.00067877164 -0.0010797051 0.0011797626 -0.0021363725 -200.62639 0 Loop time of 6.63476 on 1 procs for 625 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 = -200.626058564 -200.626387864 -200.626387864 Force two-norm initial, final = 0.236224 1.12384e-05 Force max component initial, final = 0.177708 8.65029e-06 Final line search alpha, max atom move = 1 8.65029e-06 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1401 | 6.1401 | 6.1401 | 0.0 | 92.54 Neigh | 0.13432 | 0.13432 | 0.13432 | 0.0 | 2.02 Comm | 0.11176 | 0.11176 | 0.11176 | 0.0 | 1.68 Output | 0.00039482 | 0.00039482 | 0.00039482 | 0.0 | 0.01 Modify | 0.0012438 | 0.0012438 | 0.0012438 | 0.0 | 0.02 Other | | 0.2469 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74926 ave 74926 max 74926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74926 Ave neighs/atom = 645.914 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1974511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1974511 -200.58574 -200.58574 13.349231 -2.6611189 -29.643767 72.352578 -200.58574 0 1974600 -200.58656 -200.58656 -0.2355341 0.17198958 -1.0432354 0.16464352 -200.58656 0 1974700 -200.58657 -200.58657 -0.21558763 -0.069374633 -0.64143847 0.064050211 -200.58657 0 1974800 -200.58657 -200.58657 -0.10830167 0.12957512 -0.25756666 -0.19691347 -200.58657 0 1974900 -200.58657 -200.58657 0.15943714 0.1934316 0.18973652 0.095143298 -200.58657 0 1975000 -200.58657 -200.58657 0.048203299 0.072317118 0.043366703 0.028926076 -200.58657 0 1975100 -200.58657 -200.58657 0.0076666388 0.0060692119 0.010480687 0.0064500178 -200.58657 0 1975181 -200.58657 -200.58657 -0.0014021676 -0.0017126575 -0.0012811724 -0.001212673 -200.58657 0 Loop time of 7.20891 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 = -200.585743811 -200.586571679 -200.586571679 Force two-norm initial, final = 0.322229 1.66922e-05 Force max component initial, final = 0.293011 6.93693e-06 Final line search alpha, max atom move = 1 6.93693e-06 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5607 | 6.5607 | 6.5607 | 0.0 | 91.01 Neigh | 0.24579 | 0.24579 | 0.24579 | 0.0 | 3.41 Comm | 0.12104 | 0.12104 | 0.12104 | 0.0 | 1.68 Output | 0.00037169 | 0.00037169 | 0.00037169 | 0.0 | 0.01 Modify | 0.0013633 | 0.0013633 | 0.0013633 | 0.0 | 0.02 Other | | 0.2796 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74926 ave 74926 max 74926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74926 Ave neighs/atom = 645.914 Neighbor list builds = 80 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1975181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1975181 -200.53232 -200.53232 17.864912 -19.787887 -24.346103 97.728727 -200.53232 0 1975200 -200.53353 -200.53353 0.96551918 2.6141955 6.6529911 -6.370629 -200.53353 0 1975300 -200.53376 -200.53376 0.81606814 1.9271312 1.0503651 -0.52929195 -200.53376 0 1975400 -200.53377 -200.53377 -0.0014993918 0.24449475 0.15585992 -0.40485285 -200.53377 0 1975500 -200.53377 -200.53377 -0.1435127 -0.1221776 -0.22684084 -0.081519658 -200.53377 0 1975600 -200.53377 -200.53377 0.15766464 0.22165427 0.16110986 0.090229782 -200.53377 0 1975700 -200.53377 -200.53377 0.021755825 0.003658455 0.035578396 0.026030623 -200.53377 0 1975800 -200.53377 -200.53377 0.00061015983 0.0029294809 0.0055021276 -0.006601129 -200.53377 0 1975878 -200.53377 -200.53377 0.00049638577 0.00058081175 0.00051939662 0.00038894895 -200.53377 0 Loop time of 7.49062 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 = -200.532321912 -200.533774781 -200.533774781 Force two-norm initial, final = 0.423071 4.30631e-06 Force max component initial, final = 0.395824 2.35314e-06 Final line search alpha, max atom move = 1 2.35314e-06 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8256 | 6.8256 | 6.8256 | 0.0 | 91.12 Neigh | 0.23896 | 0.23896 | 0.23896 | 0.0 | 3.19 Comm | 0.13234 | 0.13234 | 0.13234 | 0.0 | 1.77 Output | 0.00038934 | 0.00038934 | 0.00038934 | 0.0 | 0.01 Modify | 0.0096245 | 0.0096245 | 0.0096245 | 0.0 | 0.13 Other | | 0.2837 | | | 3.79 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: 74918 ave 74918 max 74918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74918 Ave neighs/atom = 645.845 Neighbor list builds = 79 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 : 1975878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1975878 -200.4694 -200.4694 21.160248 -34.530922 -19.422183 117.43385 -200.4694 0 1975900 -200.47123 -200.47123 -2.6483286 -3.5298313 -3.1304623 -1.2846921 -200.47123 0 1976000 -200.47142 -200.47142 0.4133807 0.20645822 0.0022592593 1.0314246 -200.47142 0 1976100 -200.47142 -200.47142 -0.069824813 -0.053875104 0.28086219 -0.43646152 -200.47142 0 1976200 -200.47142 -200.47142 0.42917161 0.57819042 -0.49599997 1.2053244 -200.47142 0 1976300 -200.47143 -200.47143 -0.0096283036 0.016971275 -0.033595894 -0.012260291 -200.47143 0 1976400 -200.47143 -200.47143 -0.018119043 -0.012162883 0.0017625178 -0.043956766 -200.47143 0 1976500 -200.47143 -200.47143 -0.00078944135 0.0024151601 0.00010786702 -0.0048913511 -200.47143 0 1976600 -200.47143 -200.47143 -1.4905752e-05 0.00032609293 -0.00020174423 -0.00016906595 -200.47143 0 1976700 -200.47143 -200.47143 9.1571289e-06 -2.0647064e-06 2.386196e-05 5.6741327e-06 -200.47143 0 1976800 -200.47143 -200.47143 -6.0609713e-06 -1.2313109e-06 -1.1439628e-05 -5.5119754e-06 -200.47143 0 1976900 -200.47143 -200.47143 6.2704669e-07 6.288423e-07 9.9810229e-07 2.5419546e-07 -200.47143 0 1977000 -200.47143 -200.47143 -2.3090218e-08 7.4005116e-08 -6.7494284e-08 -7.5781486e-08 -200.47143 0 1977100 -200.47143 -200.47143 -4.3373968e-09 -2.3798487e-09 -1.1586353e-08 9.5401136e-10 -200.47143 0 1977123 -200.47143 -200.47143 1.9687688e-10 -1.6556963e-09 5.7510178e-10 1.6712252e-09 -200.47143 0 Loop time of 13.121 on 1 procs for 1245 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.469396739 -200.47142712 -200.47142712 Force two-norm initial, final = 0.510687 1.00903e-11 Force max component initial, final = 0.475711 6.76833e-12 Final line search alpha, max atom move = 1 6.76833e-12 Iterations, force evaluations = 1245 2489 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.299 | 12.299 | 12.299 | 0.0 | 93.73 Neigh | 0.1228 | 0.1228 | 0.1228 | 0.0 | 0.94 Comm | 0.19521 | 0.19521 | 0.19521 | 0.0 | 1.49 Output | 0.00077271 | 0.00077271 | 0.00077271 | 0.0 | 0.01 Modify | 0.0024979 | 0.0024979 | 0.0024979 | 0.0 | 0.02 Other | | 0.5009 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9353 ave 9353 max 9353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74830 ave 74830 max 74830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74830 Ave neighs/atom = 645.086 Neighbor list builds = 59 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 : 1977123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1977123 -200.40108 -200.40108 23.433354 -45.316138 -14.6626 130.2788 -200.40108 0 1977200 -200.40344 -200.40344 -2.6587644 -7.4317433 4.3554352 -4.899985 -200.40344 0 1977300 -200.40349 -200.40349 1.3867923 1.5382422 0.58767381 2.034461 -200.40349 0 1977400 -200.40349 -200.40349 0.3250603 0.30329124 0.32845857 0.34343107 -200.40349 0 1977500 -200.40349 -200.40349 0.15843322 0.27254703 -0.21446814 0.41722078 -200.40349 0 1977600 -200.40349 -200.40349 -0.026377337 -0.067790587 -0.072542815 0.061201392 -200.40349 0 1977700 -200.40349 -200.40349 0.0072610513 -0.014385491 0.056050933 -0.019882288 -200.40349 0 1977800 -200.40349 -200.40349 0.017684988 -0.0045527354 -0.01403532 0.07164302 -200.40349 0 1977900 -200.40349 -200.40349 0.0013622728 0.0049991113 -0.0020499802 0.0011376873 -200.40349 0 1977976 -200.40349 -200.40349 0.00013713234 0.00038163462 0.00026393929 -0.0002341769 -200.40349 0 Loop time of 9.3038 on 1 procs for 853 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 = -200.401076354 -200.403489543 -200.403489543 Force two-norm initial, final = 0.571321 2.11748e-06 Force max component initial, final = 0.527848 1.54702e-06 Final line search alpha, max atom move = 1 1.54702e-06 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3478 | 8.3478 | 8.3478 | 0.0 | 89.72 Neigh | 0.40461 | 0.40461 | 0.40461 | 0.0 | 4.35 Comm | 0.15511 | 0.15511 | 0.15511 | 0.0 | 1.67 Output | 0.00047016 | 0.00047016 | 0.00047016 | 0.0 | 0.01 Modify | 0.0017123 | 0.0017123 | 0.0017123 | 0.0 | 0.02 Other | | 0.3941 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74870 ave 74870 max 74870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74870 Ave neighs/atom = 645.431 Neighbor list builds = 128 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 : 1977976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1977976 -200.33135 -200.33135 24.355941 -51.910599 -10.622677 135.6011 -200.33135 0 1978000 -200.33353 -200.33353 10.57249 16.605746 8.1086008 7.0031229 -200.33353 0 1978100 -200.33382 -200.33382 -1.6069728 -3.698954 -1.9699909 0.84802651 -200.33382 0 1978200 -200.33388 -200.33388 -0.094227063 -0.48011757 -1.4650531 1.6624895 -200.33388 0 1978300 -200.33388 -200.33388 -0.047983401 -0.32636711 -0.6895655 0.8719824 -200.33388 0 1978400 -200.33389 -200.33389 0.036432428 0.012980942 0.046589371 0.049726972 -200.33389 0 1978500 -200.33389 -200.33389 -0.008569551 -0.057804913 0.10414839 -0.072052127 -200.33389 0 1978600 -200.33389 -200.33389 0.0012174001 0.00046734874 0.0016465073 0.0015383443 -200.33389 0 1978700 -200.33389 -200.33389 -0.00060333979 -0.00027135793 0.00010443946 -0.0016431009 -200.33389 0 1978764 -200.33389 -200.33389 0.00012029041 4.5999924e-05 3.1958903e-05 0.0002829124 -200.33389 0 Loop time of 9.27191 on 1 procs for 788 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.331350053 -200.333886381 -200.333886381 Force two-norm initial, final = 0.599414 1.59823e-06 Force max component initial, final = 0.549535 1.14626e-06 Final line search alpha, max atom move = 1 1.14626e-06 Iterations, force evaluations = 788 1575 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7566 | 7.7566 | 7.7566 | 0.0 | 83.66 Neigh | 1.0109 | 1.0109 | 1.0109 | 0.0 | 10.90 Comm | 0.18346 | 0.18346 | 0.18346 | 0.0 | 1.98 Output | 0.00049233 | 0.00049233 | 0.00049233 | 0.0 | 0.01 Modify | 0.009758 | 0.009758 | 0.009758 | 0.0 | 0.11 Other | | 0.3107 | | | 3.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74958 ave 74958 max 74958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74958 Ave neighs/atom = 646.19 Neighbor list builds = 343 Dangerous builds = 253 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1978764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1978764 -200.26375 -200.26375 24.017911 -54.485848 -7.4106139 133.9502 -200.26375 0 1978800 -200.26599 -200.26599 -18.247789 -22.604463 -14.641782 -17.49712 -200.26599 0 1978900 -200.26614 -200.26614 1.0927202 2.9006581 0.057283804 0.32021851 -200.26614 0 1979000 -200.26615 -200.26615 0.36469661 0.86572162 0.77401513 -0.54564693 -200.26615 0 1979100 -200.26615 -200.26615 -0.11263821 -0.17993884 -0.34039057 0.18241476 -200.26615 0 1979200 -200.26615 -200.26615 0.21664445 0.020336759 0.74685798 -0.11726138 -200.26615 0 1979300 -200.26615 -200.26615 -0.015665509 -0.010763812 0.063809589 -0.1000423 -200.26615 0 1979400 -200.26615 -200.26615 0.016334966 0.011971097 0.022545631 0.014488169 -200.26615 0 1979500 -200.26615 -200.26615 0.0010784162 -0.0013660691 -0.0016042631 0.006205581 -200.26615 0 1979600 -200.26615 -200.26615 4.3476886e-07 -1.6273304e-05 1.4919057e-05 2.6585532e-06 -200.26615 0 1979700 -200.26615 -200.26615 8.8746691e-08 1.25863e-07 1.2338565e-07 1.6991422e-08 -200.26615 0 1979734 -200.26615 -200.26615 -1.8222745e-09 -8.2633656e-09 6.634433e-09 -3.8378908e-09 -200.26615 0 Loop time of 10.4063 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 = -200.263750244 -200.266149538 -200.266149538 Force two-norm initial, final = 0.595986 4.68638e-11 Force max component initial, final = 0.542975 3.35135e-11 Final line search alpha, max atom move = 1 3.35135e-11 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.522 | 9.522 | 9.522 | 0.0 | 91.50 Neigh | 0.31717 | 0.31717 | 0.31717 | 0.0 | 3.05 Comm | 0.16349 | 0.16349 | 0.16349 | 0.0 | 1.57 Output | 0.00058651 | 0.00058651 | 0.00058651 | 0.0 | 0.01 Modify | 0.0020115 | 0.0020115 | 0.0020115 | 0.0 | 0.02 Other | | 0.4011 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74886 ave 74886 max 74886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74886 Ave neighs/atom = 645.569 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 : 1979734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1979734 -200.20117 -200.20117 22.299728 -53.848853 -4.8622967 125.61034 -200.20117 0 1979800 -200.20315 -200.20315 -0.91709211 -0.23535924 -0.93279364 -1.5831235 -200.20315 0 1979900 -200.20322 -200.20322 -0.6875457 -1.3880548 -0.15035408 -0.52422823 -200.20322 0 1980000 -200.20323 -200.20323 -0.5753355 -0.37205244 -0.33401913 -1.0199349 -200.20323 0 1980100 -200.20323 -200.20323 0.3183257 0.57018539 2.2043749 -1.8195832 -200.20323 0 1980200 -200.20324 -200.20324 -0.25835732 -0.24426032 -0.33989678 -0.19091488 -200.20324 0 1980300 -200.20324 -200.20324 -0.019319635 -0.017220708 -0.051100512 0.010362317 -200.20324 0 1980400 -200.20324 -200.20324 0.016997115 0.014553576 0.028674644 0.0077631262 -200.20324 0 1980500 -200.20324 -200.20324 0.0017215622 0.0022847649 -0.00081596525 0.0036958868 -200.20324 0 1980600 -200.20324 -200.20324 -0.0051866281 -0.012838735 -0.0057761436 0.0030549947 -200.20324 0 1980700 -200.20324 -200.20324 0.00027879649 0.00029162402 0.00026753333 0.00027723212 -200.20324 0 1980800 -200.20324 -200.20324 1.8956089e-07 7.1750428e-06 -2.1787325e-06 -4.4276277e-06 -200.20324 0 1980900 -200.20324 -200.20324 2.0417343e-08 -3.9451616e-07 -5.0384214e-07 9.5961032e-07 -200.20324 0 1981000 -200.20324 -200.20324 3.525788e-07 -4.9830519e-07 3.7157442e-07 1.1844672e-06 -200.20324 0 1981100 -200.20324 -200.20324 5.639233e-08 1.487424e-08 9.7051133e-08 5.7251617e-08 -200.20324 0 1981168 -200.20324 -200.20324 3.7916607e-09 7.4156397e-09 1.9476835e-09 2.0116589e-09 -200.20324 0 Loop time of 15.1729 on 1 procs for 1434 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 = -200.201166952 -200.203235278 -200.203235278 Force two-norm initial, final = 0.562757 3.58342e-11 Force max component initial, final = 0.509292 3.00818e-11 Final line search alpha, max atom move = 1 3.00818e-11 Iterations, force evaluations = 1434 2867 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.904 | 13.904 | 13.904 | 0.0 | 91.64 Neigh | 0.31159 | 0.31159 | 0.31159 | 0.0 | 2.05 Comm | 0.26222 | 0.26222 | 0.26222 | 0.0 | 1.73 Output | 0.00080705 | 0.00080705 | 0.00080705 | 0.0 | 0.01 Modify | 0.0028925 | 0.0028925 | 0.0028925 | 0.0 | 0.02 Other | | 0.691 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74854 ave 74854 max 74854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74854 Ave neighs/atom = 645.293 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 : 1981168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1981168 -200.14589 -200.14589 19.65666 -49.804992 -3.0561607 111.83113 -200.14589 0 1981200 -200.14739 -200.14739 -6.0995153 -21.795513 3.1258424 0.37112443 -200.14739 0 1981300 -200.1475 -200.1475 0.18368772 0.19758566 -0.20091936 0.55439685 -200.1475 0 1981400 -200.1475 -200.1475 -0.24053384 -0.35351123 -0.1099347 -0.25815559 -200.1475 0 1981500 -200.1475 -200.1475 0.032338667 0.15457638 0.036439215 -0.093999593 -200.1475 0 1981600 -200.1475 -200.1475 0.0055981662 -0.016634833 0.024590543 0.008838789 -200.1475 0 1981700 -200.1475 -200.1475 -0.091559918 -0.077200262 -0.089614141 -0.10786535 -200.1475 0 1981800 -200.1475 -200.1475 0.014366602 0.023804111 0.010087608 0.0092080885 -200.1475 0 1981871 -200.1475 -200.1475 -0.00015372597 0.00021380648 -0.00016741958 -0.00050756479 -200.1475 0 Loop time of 7.50978 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 = -200.145888027 -200.147503319 -200.147503319 Force two-norm initial, final = 0.503899 3.11058e-06 Force max component initial, final = 0.453529 2.05811e-06 Final line search alpha, max atom move = 1 2.05811e-06 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8688 | 6.8688 | 6.8688 | 0.0 | 91.46 Neigh | 0.27064 | 0.27064 | 0.27064 | 0.0 | 3.60 Comm | 0.11564 | 0.11564 | 0.11564 | 0.0 | 1.54 Output | 0.0004108 | 0.0004108 | 0.0004108 | 0.0 | 0.01 Modify | 0.001431 | 0.001431 | 0.001431 | 0.0 | 0.02 Other | | 0.2529 | | | 3.37 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: 74794 ave 74794 max 74794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74794 Ave neighs/atom = 644.776 Neighbor list builds = 72 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 : 1981871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1981871 -200.0996 -200.0996 16.643097 -42.78911 -1.8678277 94.586229 -200.0996 0 1981900 -200.10062 -200.10062 -2.5531621 -5.4015888 1.0603352 -3.3182326 -200.10062 0 1982000 -200.10073 -200.10073 0.38557277 0.27785156 0.33777793 0.54108882 -200.10073 0 1982100 -200.10073 -200.10073 -0.087352438 -0.16178789 -0.033511584 -0.06675784 -200.10073 0 1982200 -200.10073 -200.10073 0.097606313 0.10740466 0.13559581 0.049818467 -200.10073 0 1982300 -200.10073 -200.10073 -0.048803595 -0.0094425254 -0.12014483 -0.01682343 -200.10073 0 1982400 -200.10073 -200.10073 -0.050588923 -0.10034366 -0.070266152 0.018843043 -200.10073 0 1982500 -200.10073 -200.10073 0.039518395 0.028537575 0.018762806 0.071254805 -200.10073 0 1982600 -200.10073 -200.10073 -0.0019031892 0.006827371 -0.0069674639 -0.0055694747 -200.10073 0 1982700 -200.10073 -200.10073 -0.0012507659 -0.0056902 -0.0010256487 0.002963551 -200.10073 0 1982800 -200.10073 -200.10073 0.0067445535 0.0052840498 0.009697117 0.0052524937 -200.10073 0 1982900 -200.10073 -200.10073 0.0027647313 0.0016458265 0.0032545995 0.0033937678 -200.10073 0 1983000 -200.10073 -200.10073 -0.0004176072 -0.00019436059 -0.00079866231 -0.0002597987 -200.10073 0 1983100 -200.10073 -200.10073 -8.3269819e-05 -0.00025505062 0.00011412781 -0.00010888665 -200.10073 0 1983200 -200.10073 -200.10073 -2.0273255e-05 2.1312407e-05 -6.6644262e-05 -1.5487911e-05 -200.10073 0 1983259 -200.10073 -200.10073 0.0003505862 0.00019236435 0.00053090559 0.00032848868 -200.10073 0 Loop time of 14.6415 on 1 procs for 1388 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.099596818 -200.100734962 -200.100734962 Force two-norm initial, final = 0.427209 2.7782e-06 Force max component initial, final = 0.383673 2.15377e-06 Final line search alpha, max atom move = 1 2.15377e-06 Iterations, force evaluations = 1388 2776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.616 | 13.616 | 13.616 | 0.0 | 93.00 Neigh | 0.20066 | 0.20066 | 0.20066 | 0.0 | 1.37 Comm | 0.257 | 0.257 | 0.257 | 0.0 | 1.76 Output | 0.00083566 | 0.00083566 | 0.00083566 | 0.0 | 0.01 Modify | 0.0028145 | 0.0028145 | 0.0028145 | 0.0 | 0.02 Other | | 0.5642 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74730 ave 74730 max 74730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74730 Ave neighs/atom = 644.224 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 : 1983259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1983259 -200.06353 -200.06353 12.780586 -34.209091 -1.1102507 73.661099 -200.06353 0 1983300 -200.06419 -200.06419 1.1844391 0.59969017 1.6997867 1.2538404 -200.06419 0 1983400 -200.06422 -200.06422 0.45924857 0.58464433 -0.19858485 0.99168623 -200.06422 0 1983500 -200.06422 -200.06422 -0.45534767 -1.0100853 -1.9511108 1.5951531 -200.06422 0 1983600 -200.06423 -200.06423 0.25329937 0.27862348 0.17420671 0.30706791 -200.06423 0 1983700 -200.06423 -200.06423 -0.035986702 -0.028358152 0.012375673 -0.091977626 -200.06423 0 1983800 -200.06423 -200.06423 0.10775562 0.10302239 0.094887228 0.12535724 -200.06423 0 1983900 -200.06423 -200.06423 0.037025927 0.019770724 0.024389727 0.066917331 -200.06423 0 1984000 -200.06423 -200.06423 0.0040573307 0.011362 -0.00012584802 0.00093584045 -200.06423 0 1984042 -200.06423 -200.06423 -0.0057381295 -0.0070978105 0.0047283183 -0.014844896 -200.06423 0 Loop time of 8.41293 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 = -200.063533677 -200.064225517 -200.064225517 Force two-norm initial, final = 0.334222 6.98535e-05 Force max component initial, final = 0.298848 6.02211e-05 Final line search alpha, max atom move = 1 6.02211e-05 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6849 | 7.6849 | 7.6849 | 0.0 | 91.35 Neigh | 0.27702 | 0.27702 | 0.27702 | 0.0 | 3.29 Comm | 0.14122 | 0.14122 | 0.14122 | 0.0 | 1.68 Output | 0.0005002 | 0.0005002 | 0.0005002 | 0.0 | 0.01 Modify | 0.0016077 | 0.0016077 | 0.0016077 | 0.0 | 0.02 Other | | 0.3077 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74722 ave 74722 max 74722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74722 Ave neighs/atom = 644.155 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 : 1984042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1984042 -200.03854 -200.03854 9.1088057 -23.795568 -0.3264148 51.4484 -200.03854 0 1984100 -200.03887 -200.03887 0.47606903 0.57618206 0.96440875 -0.1123837 -200.03887 0 1984200 -200.03888 -200.03888 0.13558656 -0.28608155 -0.43673029 1.1295715 -200.03888 0 1984300 -200.03888 -200.03888 -0.11198962 0.013282177 -0.2065946 -0.14265643 -200.03888 0 1984400 -200.03888 -200.03888 -0.17924349 -0.11826913 -0.29508429 -0.12437703 -200.03888 0 1984500 -200.03888 -200.03888 0.003747499 -0.016054904 -0.0091006496 0.03639805 -200.03888 0 1984600 -200.03888 -200.03888 -0.0083974942 -0.010882593 -0.011499544 -0.0028103457 -200.03888 0 1984700 -200.03888 -200.03888 -0.0094734805 -0.018552702 -0.018910425 0.0090426856 -200.03888 0 1984781 -200.03888 -200.03888 0.0064025597 0.0091947204 0.0092152934 0.00079766518 -200.03888 0 Loop time of 7.83585 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 = -200.038543633 -200.038880065 -200.038880065 Force two-norm initial, final = 0.233258 5.39293e-05 Force max component initial, final = 0.208758 3.73939e-05 Final line search alpha, max atom move = 1 3.73939e-05 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1982 | 7.1982 | 7.1982 | 0.0 | 91.86 Neigh | 0.16437 | 0.16437 | 0.16437 | 0.0 | 2.10 Comm | 0.12505 | 0.12505 | 0.12505 | 0.0 | 1.60 Output | 0.00040174 | 0.00040174 | 0.00040174 | 0.0 | 0.01 Modify | 0.0015247 | 0.0015247 | 0.0015247 | 0.0 | 0.02 Other | | 0.3463 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74694 ave 74694 max 74694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74694 Ave neighs/atom = 643.914 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1984781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1984781 -200.02516 -200.02516 4.6105598 -13.05357 -0.34373519 27.228984 -200.02516 0 1984800 -200.02524 -200.02524 -1.7583974 1.7551029 -1.5294614 -5.5008337 -200.02524 0 1984900 -200.02526 -200.02526 -0.023529274 -0.080670406 -0.22153111 0.23161369 -200.02526 0 1985000 -200.02526 -200.02526 -0.043868441 -0.011730662 0.023141989 -0.14301665 -200.02526 0 1985100 -200.02526 -200.02526 -0.040632205 0.020448413 0.059892417 -0.20223745 -200.02526 0 1985200 -200.02526 -200.02526 -0.010950016 -0.04319932 0.02800136 -0.017652088 -200.02526 0 1985300 -200.02526 -200.02526 -0.0062259164 -0.0015870883 -0.010936332 -0.0061543283 -200.02526 0 1985400 -200.02526 -200.02526 -0.00056709044 -0.0026983297 0.00063068449 0.00036637388 -200.02526 0 1985500 -200.02526 -200.02526 3.9298582e-06 -0.00041650046 -0.00033478013 0.00076307017 -200.02526 0 1985600 -200.02526 -200.02526 -3.300617e-06 -6.5426008e-06 -6.4710971e-06 3.1118469e-06 -200.02526 0 1985700 -200.02526 -200.02526 -7.8810601e-07 -1.7238182e-06 -1.9111696e-06 1.2706698e-06 -200.02526 0 1985800 -200.02526 -200.02526 -3.0251994e-07 -1.0765106e-06 -1.3915356e-06 1.5604863e-06 -200.02526 0 1985900 -200.02526 -200.02526 -7.7749483e-09 -4.0095818e-09 -1.0008529e-08 -9.3067342e-09 -200.02526 0 1986000 -200.02526 -200.02526 -1.3984148e-09 1.9708822e-09 5.8049284e-09 -1.1971055e-08 -200.02526 0 1986047 -200.02526 -200.02526 -4.3533289e-09 -1.1785271e-08 4.9811202e-09 -6.2558359e-09 -200.02526 0 Loop time of 13.2975 on 1 procs for 1266 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.025157103 -200.025257068 -200.025257068 Force two-norm initial, final = 0.124357 6.7793e-11 Force max component initial, final = 0.110495 4.78295e-11 Final line search alpha, max atom move = 1 4.78295e-11 Iterations, force evaluations = 1266 2529 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.532 | 12.532 | 12.532 | 0.0 | 94.24 Neigh | 0.091049 | 0.091049 | 0.091049 | 0.0 | 0.68 Comm | 0.19463 | 0.19463 | 0.19463 | 0.0 | 1.46 Output | 0.0007453 | 0.0007453 | 0.0007453 | 0.0 | 0.01 Modify | 0.0026073 | 0.0026073 | 0.0026073 | 0.0 | 0.02 Other | | 0.4763 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74678 ave 74678 max 74678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74678 Ave neighs/atom = 643.776 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 : 1986047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1986047 -200.02364 -200.02364 0.39648748 -1.6743901 0.062458191 2.8013944 -200.02364 0 1986100 -200.02365 -200.02365 -0.20644511 -0.07658825 -0.3190457 -0.22370139 -200.02365 0 1986200 -200.02365 -200.02365 -0.028992209 -0.042072477 0.061815595 -0.10671974 -200.02365 0 1986300 -200.02365 -200.02365 0.063309291 0.098276055 0.05605672 0.035595099 -200.02365 0 1986400 -200.02365 -200.02365 0.0079912842 0.024821945 0.025313849 -0.026161941 -200.02365 0 1986500 -200.02365 -200.02365 0.0071115497 -0.0024991829 0.024939026 -0.0011051942 -200.02365 0 1986600 -200.02365 -200.02365 -0.0011253935 -0.00074629878 -0.0015555802 -0.0010743014 -200.02365 0 1986700 -200.02365 -200.02365 -0.00043933207 0.00041614217 -0.00030200728 -0.0014321311 -200.02365 0 1986753 -200.02365 -200.02365 0.003319072 0.0027017421 0.0029145847 0.0043408893 -200.02365 0 Loop time of 7.38577 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.023643332 -200.023650607 -200.023650607 Force two-norm initial, final = 0.0144042 2.40136e-05 Force max component initial, final = 0.0113686 1.76161e-05 Final line search alpha, max atom move = 1 1.76161e-05 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9849 | 6.9849 | 6.9849 | 0.0 | 94.57 Neigh | 0.0038068 | 0.0038068 | 0.0038068 | 0.0 | 0.05 Comm | 0.11609 | 0.11609 | 0.11609 | 0.0 | 1.57 Output | 0.00041938 | 0.00041938 | 0.00041938 | 0.0 | 0.01 Modify | 0.0014546 | 0.0014546 | 0.0014546 | 0.0 | 0.02 Other | | 0.2791 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74622 ave 74622 max 74622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74622 Ave neighs/atom = 643.293 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1986753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1986753 -200.03404 -200.03404 -3.5754388 9.6597347 0.29121848 -20.677269 -200.03404 0 1986800 -200.03409 -200.03409 0.24277648 1.2908735 0.47020527 -1.0327493 -200.03409 0 1986900 -200.0341 -200.0341 -0.087231217 -0.40414499 0.0038794847 0.13857185 -200.0341 0 1987000 -200.0341 -200.0341 -0.19230443 -0.48164682 -0.10820526 0.012938797 -200.0341 0 1987100 -200.0341 -200.0341 -0.026927393 0.031473125 -0.16004033 0.047785022 -200.0341 0 1987200 -200.0341 -200.0341 0.010416767 0.0032985455 0.038392281 -0.010440526 -200.0341 0 1987300 -200.0341 -200.0341 0.03085784 0.026266948 0.044455989 0.021850582 -200.0341 0 1987400 -200.0341 -200.0341 0.015276945 0.019709257 -0.0012849583 0.027406538 -200.0341 0 1987500 -200.0341 -200.0341 0.017375217 0.0069793598 0.024842891 0.0203034 -200.0341 0 1987556 -200.0341 -200.0341 -0.0038771217 -0.0040550296 -0.0013037209 -0.0062726147 -200.0341 0 Loop time of 8.39275 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 = -200.034038242 -200.034098931 -200.034098931 Force two-norm initial, final = 0.0940588 3.23104e-05 Force max component initial, final = 0.0839128 2.54562e-05 Final line search alpha, max atom move = 1 2.54562e-05 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9026 | 7.9026 | 7.9026 | 0.0 | 94.16 Neigh | 0.031496 | 0.031496 | 0.031496 | 0.0 | 0.38 Comm | 0.1352 | 0.1352 | 0.1352 | 0.0 | 1.61 Output | 0.00046277 | 0.00046277 | 0.00046277 | 0.0 | 0.01 Modify | 0.0016375 | 0.0016375 | 0.0016375 | 0.0 | 0.02 Other | | 0.3214 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74642 ave 74642 max 74642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74642 Ave neighs/atom = 643.466 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 : 1987556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1987556 -200.05612 -200.05612 -7.6285412 20.891331 0.49380622 -44.270761 -200.05612 0 1987600 -200.05636 -200.05636 -1.3149966 -2.7637064 -0.46382862 -0.71745468 -200.05636 0 1987700 -200.05638 -200.05638 -0.4497048 -0.25512831 -0.38731627 -0.70666982 -200.05638 0 1987800 -200.05638 -200.05638 -0.1318715 -0.24305234 -0.15273314 0.00017097575 -200.05638 0 1987900 -200.05638 -200.05638 -0.0054886582 0.16561698 -0.0046620105 -0.17742095 -200.05638 0 1988000 -200.05638 -200.05638 -0.10299311 -0.21806735 -0.072777377 -0.018134609 -200.05638 0 1988100 -200.05638 -200.05638 0.0015706814 -0.01285394 -0.0051290765 0.02269506 -200.05638 0 1988200 -200.05638 -200.05638 -0.0021757534 -0.0034971282 -0.00090250277 -0.0021276293 -200.05638 0 1988300 -200.05638 -200.05638 0.00093758809 0.0029738779 -0.00010732662 -5.3787033e-05 -200.05638 0 1988400 -200.05638 -200.05638 0.0011322273 0.00099789828 -0.0001452184 0.0025440021 -200.05638 0 1988500 -200.05638 -200.05638 -0.00082675304 -0.0014591133 -0.00076563576 -0.00025551002 -200.05638 0 1988600 -200.05638 -200.05638 1.6033773e-05 0.00018969399 -7.6700472e-05 -6.4892199e-05 -200.05638 0 1988700 -200.05638 -200.05638 -2.0196544e-05 9.6356378e-06 -3.0355276e-05 -3.9869994e-05 -200.05638 0 1988800 -200.05638 -200.05638 -1.4229471e-05 5.3350002e-07 -1.4006312e-05 -2.92156e-05 -200.05638 0 1988900 -200.05638 -200.05638 -7.5378192e-06 4.3218423e-06 -1.695171e-05 -9.9835893e-06 -200.05638 0 1989000 -200.05638 -200.05638 -3.8574771e-08 5.0617273e-08 -1.3462524e-07 -3.1716349e-08 -200.05638 0 1989100 -200.05638 -200.05638 -6.4744355e-09 8.8862858e-09 -1.2662071e-08 -1.5647521e-08 -200.05638 0 1989115 -200.05638 -200.05638 1.3726442e-08 1.6304569e-08 -9.0187768e-09 3.3893534e-08 -200.05638 0 Loop time of 16.3229 on 1 procs for 1559 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.056123928 -200.056380306 -200.056380306 Force two-norm initial, final = 0.201442 1.59989e-10 Force max component initial, final = 0.179653 1.3755e-10 Final line search alpha, max atom move = 1 1.3755e-10 Iterations, force evaluations = 1559 3117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.249 | 15.249 | 15.249 | 0.0 | 93.42 Neigh | 0.13782 | 0.13782 | 0.13782 | 0.0 | 0.84 Comm | 0.26823 | 0.26823 | 0.26823 | 0.0 | 1.64 Output | 0.00093961 | 0.00093961 | 0.00093961 | 0.0 | 0.01 Modify | 0.0032175 | 0.0032175 | 0.0032175 | 0.0 | 0.02 Other | | 0.6637 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74686 ave 74686 max 74686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74686 Ave neighs/atom = 643.845 Neighbor list builds = 46 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1989115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1989115 -200.08944 -200.08944 -11.710061 30.182632 0.82277634 -66.13559 -200.08944 0 1989200 -200.08998 -200.08998 0.85408346 -1.5820565 -1.3150375 5.4593444 -200.08998 0 1989300 -200.09 -200.09 0.155226 1.0266275 0.59878049 -1.15973 -200.09 0 1989400 -200.09001 -200.09001 -0.045360603 -0.33509842 0.24613724 -0.047120627 -200.09001 0 1989500 -200.09001 -200.09001 0.05222184 0.088188817 0.0260207 0.042456003 -200.09001 0 1989600 -200.09002 -200.09002 -0.06889725 -0.059083016 -0.023223117 -0.12438562 -200.09002 0 1989700 -200.09002 -200.09002 -0.066078556 -0.04867741 -0.098785279 -0.050772978 -200.09002 0 1989800 -200.09002 -200.09002 -0.00056418432 0.01184483 0.0084042132 -0.021941596 -200.09002 0 1989900 -200.09002 -200.09002 0.021027683 0.032460735 0.030572353 4.996069e-05 -200.09002 0 1989988 -200.09002 -200.09002 0.0015305477 0.001386483 0.0016509842 0.001554176 -200.09002 0 Loop time of 9.92286 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 = -200.089440775 -200.090015154 -200.090015154 Force two-norm initial, final = 0.299159 1.36651e-05 Force max component initial, final = 0.26836 6.69871e-06 Final line search alpha, max atom move = 1 6.69871e-06 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6817 | 8.6817 | 8.6817 | 0.0 | 87.49 Neigh | 0.70558 | 0.70558 | 0.70558 | 0.0 | 7.11 Comm | 0.18279 | 0.18279 | 0.18279 | 0.0 | 1.84 Output | 0.00044417 | 0.00044417 | 0.00044417 | 0.0 | 0.00 Modify | 0.0017574 | 0.0017574 | 0.0017574 | 0.0 | 0.02 Other | | 0.3506 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74762 ave 74762 max 74762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74762 Ave neighs/atom = 644.5 Neighbor list builds = 266 Dangerous builds = 178 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1989988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1989988 -200.13322 -200.13322 -15.059397 38.871411 1.6050183 -85.654619 -200.13322 0 1990000 -200.13394 -200.13394 2.6873987 0.39425446 7.6460406 0.021901142 -200.13394 0 1990100 -200.13419 -200.13419 -1.5879428 -3.6469989 1.2458576 -2.3626872 -200.13419 0 1990200 -200.1342 -200.1342 0.39128957 -0.27630958 0.88160807 0.56857021 -200.1342 0 1990300 -200.1342 -200.1342 0.016684331 0.025197248 0.078258346 -0.053402601 -200.1342 0 1990400 -200.1342 -200.1342 -0.044187604 -0.0053677932 -0.041822055 -0.085372962 -200.1342 0 1990500 -200.1342 -200.1342 -0.020454764 -0.014734526 -0.0320609 -0.014568867 -200.1342 0 1990600 -200.1342 -200.1342 0.012413396 -0.01588675 0.013399601 0.039727337 -200.1342 0 1990682 -200.1342 -200.1342 -0.0085392937 -0.0044798066 -0.0098854994 -0.011252575 -200.1342 0 Loop time of 7.48821 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 = -200.133217492 -200.134199878 -200.134199878 Force two-norm initial, final = 0.387118 6.47377e-05 Force max component initial, final = 0.347517 4.56591e-05 Final line search alpha, max atom move = 1 4.56591e-05 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8123 | 6.8123 | 6.8123 | 0.0 | 90.97 Neigh | 0.27805 | 0.27805 | 0.27805 | 0.0 | 3.71 Comm | 0.13001 | 0.13001 | 0.13001 | 0.0 | 1.74 Output | 0.0085468 | 0.0085468 | 0.0085468 | 0.0 | 0.11 Modify | 0.0014195 | 0.0014195 | 0.0014195 | 0.0 | 0.02 Other | | 0.2579 | | | 3.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74830 ave 74830 max 74830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74830 Ave neighs/atom = 645.086 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 : 1990682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1990682 -200.18631 -200.18631 -18.003046 45.852573 2.7025345 -102.56424 -200.18631 0 1990700 -200.18751 -200.18751 0.36554393 -0.69382076 -0.44231023 2.2327628 -200.18751 0 1990800 -200.18774 -200.18774 -0.40150105 0.33211887 -0.089814331 -1.4468077 -200.18774 0 1990900 -200.18774 -200.18774 -0.055116027 0.069683225 -0.1361056 -0.098925701 -200.18774 0 1991000 -200.18774 -200.18774 0.096262526 -0.0041563841 0.22405326 0.068890706 -200.18774 0 1991100 -200.18774 -200.18774 0.043114679 0.062812719 0.10644475 -0.039913432 -200.18774 0 1991200 -200.18774 -200.18774 0.057343942 0.15313803 0.027394845 -0.008501051 -200.18774 0 1991300 -200.18774 -200.18774 -0.01260693 -0.0034068668 -0.019244371 -0.015169552 -200.18774 0 1991309 -200.18774 -200.18774 0.00013212903 0.0041566036 0.0021376706 -0.0058978871 -200.18774 0 Loop time of 6.81322 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 = -200.186309548 -200.187743864 -200.187743864 Force two-norm initial, final = 0.462435 3.23501e-05 Force max component initial, final = 0.416054 2.39283e-05 Final line search alpha, max atom move = 1 2.39283e-05 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0824 | 6.0824 | 6.0824 | 0.0 | 89.27 Neigh | 0.29255 | 0.29255 | 0.29255 | 0.0 | 4.29 Comm | 0.11866 | 0.11866 | 0.11866 | 0.0 | 1.74 Output | 0.00039291 | 0.00039291 | 0.00039291 | 0.0 | 0.01 Modify | 0.0012681 | 0.0012681 | 0.0012681 | 0.0 | 0.02 Other | | 0.3179 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74874 ave 74874 max 74874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74874 Ave neighs/atom = 645.466 Neighbor list builds = 93 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 : 1991309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1991309 -200.24711 -200.24711 -20.477524 50.250784 4.3486922 -116.03205 -200.24711 0 1991400 -200.24895 -200.24895 0.0085749715 -0.68975487 -0.012152642 0.72763243 -200.24895 0 1991500 -200.24898 -200.24898 -0.086028716 0.07349034 0.17965818 -0.51123467 -200.24898 0 1991600 -200.24898 -200.24898 -0.050991149 -0.0623112 0.13152503 -0.22218728 -200.24898 0 1991700 -200.24898 -200.24898 0.11295016 0.012724416 0.13717086 0.1889552 -200.24898 0 1991800 -200.24898 -200.24898 0.062806858 0.094153659 0.077340418 0.016926497 -200.24898 0 1991900 -200.24898 -200.24898 0.062221755 0.033973939 0.069228338 0.083462986 -200.24898 0 1992000 -200.24898 -200.24898 0.022580684 0.05909454 0.021978418 -0.013330906 -200.24898 0 1992100 -200.24898 -200.24898 0.0057191973 0.0067902501 0.0066460356 0.0037213062 -200.24898 0 1992200 -200.24898 -200.24898 0.0015720053 0.0013495419 -0.0016129054 0.0049793795 -200.24898 0 1992300 -200.24898 -200.24898 -0.00017467227 -0.00018464997 -0.00031041945 -2.8947401e-05 -200.24898 0 1992400 -200.24898 -200.24898 -1.5495506e-07 2.9118058e-07 -1.112701e-06 3.5665529e-07 -200.24898 0 1992500 -200.24898 -200.24898 5.6693411e-10 1.1265451e-08 -1.5835371e-08 6.2707226e-09 -200.24898 0 1992600 -200.24898 -200.24898 -2.2042893e-09 -1.1739418e-09 -2.0475146e-09 -3.3914115e-09 -200.24898 0 1992700 -200.24898 -200.24898 -1.9361568e-10 -7.8413748e-10 4.5452678e-10 -2.5123635e-10 -200.24898 0 1992714 -200.24898 -200.24898 -3.2588882e-10 -1.0558064e-11 -6.8823799e-10 -2.788704e-10 -200.24898 0 Loop time of 14.9018 on 1 procs for 1405 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.247112319 -200.248984414 -200.248984414 Force two-norm initial, final = 0.520646 3.49223e-12 Force max component initial, final = 0.470592 2.79089e-12 Final line search alpha, max atom move = 1 2.79089e-12 Iterations, force evaluations = 1405 2809 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.792 | 13.792 | 13.792 | 0.0 | 92.55 Neigh | 0.30154 | 0.30154 | 0.30154 | 0.0 | 2.02 Comm | 0.20065 | 0.20065 | 0.20065 | 0.0 | 1.35 Output | 0.00080729 | 0.00080729 | 0.00080729 | 0.0 | 0.01 Modify | 0.0028341 | 0.0028341 | 0.0028341 | 0.0 | 0.02 Other | | 0.6041 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74906 ave 74906 max 74906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74906 Ave neighs/atom = 645.741 Neighbor list builds = 100 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 : 1992714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1992714 -200.31351 -200.31351 -22.164478 51.702275 6.4454012 -124.64111 -200.31351 0 1992800 -200.31563 -200.31563 4.579027 5.2952537 5.7079515 2.733876 -200.31563 0 1992900 -200.3157 -200.3157 -1.2916012 -0.60811319 -2.7590441 -0.50764638 -200.3157 0 1993000 -200.31572 -200.31572 -0.085199691 -0.57372696 -0.58967104 0.90779893 -200.31572 0 1993100 -200.31573 -200.31573 0.11998835 0.042183776 0.099023375 0.21875789 -200.31573 0 1993200 -200.31573 -200.31573 -0.058006147 0.016849135 -0.10014604 -0.090721538 -200.31573 0 1993300 -200.31573 -200.31573 0.01071866 0.0060548885 0.050740871 -0.024639781 -200.31573 0 1993400 -200.31573 -200.31573 0.0030952603 0.0099339649 -0.00064679717 -1.3868247e-06 -200.31573 0 1993500 -200.31573 -200.31573 0.0011140462 0.0031956894 8.7595575e-05 5.8853576e-05 -200.31573 0 1993600 -200.31573 -200.31573 -3.6660069e-06 -9.9006691e-06 -8.7015432e-08 -1.0103361e-06 -200.31573 0 1993700 -200.31573 -200.31573 -1.1655698e-06 6.9086023e-06 -6.2631242e-06 -4.1421876e-06 -200.31573 0 1993800 -200.31573 -200.31573 -5.0120109e-08 1.0030486e-09 -9.9778931e-08 -5.1584445e-08 -200.31573 0 1993808 -200.31573 -200.31573 -3.2533994e-07 -1.5113604e-07 -3.1142858e-07 -5.134552e-07 -200.31573 0 Loop time of 12.0041 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 = -200.313509945 -200.315727818 -200.315727818 Force two-norm initial, final = 0.556017 2.51434e-09 Force max component initial, final = 0.505394 2.08238e-09 Final line search alpha, max atom move = 1 2.08238e-09 Iterations, force evaluations = 1094 2188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.688 | 10.688 | 10.688 | 0.0 | 89.04 Neigh | 0.58101 | 0.58101 | 0.58101 | 0.0 | 4.84 Comm | 0.24773 | 0.24773 | 0.24773 | 0.0 | 2.06 Output | 0.00062203 | 0.00062203 | 0.00062203 | 0.0 | 0.01 Modify | 0.0022743 | 0.0022743 | 0.0022743 | 0.0 | 0.02 Other | | 0.4845 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74914 ave 74914 max 74914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74914 Ave neighs/atom = 645.81 Neighbor list builds = 206 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1993808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1993808 -200.38277 -200.38277 -22.971125 50.061637 9.1796776 -128.15469 -200.38277 0 1993900 -200.38515 -200.38515 0.12676068 0.24185836 0.054299824 0.084123856 -200.38515 0 1994000 -200.38517 -200.38517 -0.054739687 -0.29235961 0.0060649156 0.12207564 -200.38517 0 1994100 -200.38517 -200.38517 -0.02144268 -0.24014853 0.17869125 -0.0028707617 -200.38517 0 1994200 -200.38517 -200.38517 0.083619626 0.018215329 0.12651934 0.1061242 -200.38517 0 1994300 -200.38517 -200.38517 0.012794109 0.020868882 0.02406174 -0.0065482933 -200.38517 0 1994361 -200.38517 -200.38517 -0.0044996326 -0.0025968485 -0.0087056786 -0.0021963707 -200.38517 0 Loop time of 5.9077 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 = -200.382765554 -200.385170327 -200.385170327 Force two-norm initial, final = 0.567633 3.83877e-05 Force max component initial, final = 0.519517 3.52849e-05 Final line search alpha, max atom move = 1 3.52849e-05 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3671 | 5.3671 | 5.3671 | 0.0 | 90.85 Neigh | 0.15985 | 0.15985 | 0.15985 | 0.0 | 2.71 Comm | 0.11111 | 0.11111 | 0.11111 | 0.0 | 1.88 Output | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.00 Modify | 0.0011086 | 0.0011086 | 0.0011086 | 0.0 | 0.02 Other | | 0.2682 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74826 ave 74826 max 74826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74826 Ave neighs/atom = 645.052 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 : 1994361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1994361 -200.45157 -200.45157 -22.356317 44.673137 12.928301 -124.67039 -200.45157 0 1994400 -200.45373 -200.45373 -3.0832702 0.43914314 -2.4166295 -7.2723243 -200.45373 0 1994500 -200.45389 -200.45389 0.36535638 -1.4239128 0.68980912 1.8301728 -200.45389 0 1994600 -200.45391 -200.45391 1.0971738 1.8126699 0.6857878 0.79306383 -200.45391 0 1994700 -200.45392 -200.45392 -0.25915322 -0.6127513 -0.17150297 0.0067946036 -200.45392 0 1994800 -200.45393 -200.45393 0.50473526 0.048967901 0.65493945 0.81029844 -200.45393 0 1994900 -200.45393 -200.45393 0.17416747 0.061632832 0.35297459 0.10789499 -200.45393 0 1995000 -200.45393 -200.45393 0.17282983 0.19042977 0.15077561 0.17728412 -200.45393 0 1995100 -200.45393 -200.45393 -0.25060833 -0.70914146 0.09739357 -0.1400771 -200.45393 0 1995200 -200.45393 -200.45393 0.04964657 0.034076747 0.072030134 0.042832828 -200.45393 0 1995229 -200.45393 -200.45393 0.0017186054 0.00084842538 0.0024749831 0.0018324078 -200.45393 0 Loop time of 9.5229 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 = -200.451573828 -200.453927433 -200.453927433 Force two-norm initial, final = 0.54798 1.69767e-05 Force max component initial, final = 0.505269 1.00288e-05 Final line search alpha, max atom move = 1 1.00288e-05 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5107 | 8.5107 | 8.5107 | 0.0 | 89.37 Neigh | 0.48329 | 0.48329 | 0.48329 | 0.0 | 5.08 Comm | 0.12152 | 0.12152 | 0.12152 | 0.0 | 1.28 Output | 0.00054717 | 0.00054717 | 0.00054717 | 0.0 | 0.01 Modify | 0.0017838 | 0.0017838 | 0.0017838 | 0.0 | 0.02 Other | | 0.4051 | | | 4.25 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: 74850 ave 74850 max 74850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74850 Ave neighs/atom = 645.259 Neighbor list builds = 176 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1995229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1995229 -200.51609 -200.51609 -20.826968 35.717877 17.078479 -115.27726 -200.51609 0 1995300 -200.51804 -200.51804 -2.6631003 -3.3565715 -2.8584918 -1.7742374 -200.51804 0 1995400 -200.51814 -200.51814 2.0291452 1.5165774 3.8015188 0.76933947 -200.51814 0 1995500 -200.51815 -200.51815 -0.68686542 -0.27207812 -1.1405 -0.64801815 -200.51815 0 1995600 -200.51815 -200.51815 -0.080107156 0.064619991 -0.43055202 0.12561056 -200.51815 0 1995700 -200.51815 -200.51815 0.034172337 0.20092633 0.0090953192 -0.10750464 -200.51815 0 1995800 -200.51815 -200.51815 -0.039783132 -0.04021939 -0.0081581343 -0.07097187 -200.51815 0 1995900 -200.51815 -200.51815 0.0018207445 -0.0019446687 0.0013625816 0.0060443206 -200.51815 0 1996000 -200.51815 -200.51815 0.0015824912 -0.0005766561 0.004560182 0.00076394774 -200.51815 0 1996100 -200.51815 -200.51815 -0.0042622876 -0.0069558686 -0.0017908454 -0.0040401488 -200.51815 0 1996200 -200.51815 -200.51815 -8.6838742e-05 -8.208001e-05 8.3485358e-06 -0.00018678475 -200.51815 0 1996261 -200.51815 -200.51815 0.00033601127 0.0001708944 0.00044763029 0.0003895091 -200.51815 0 Loop time of 11.2523 on 1 procs for 1032 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.516086304 -200.518149923 -200.518149923 Force two-norm initial, final = 0.502119 2.53821e-06 Force max component initial, final = 0.467094 1.81338e-06 Final line search alpha, max atom move = 1 1.81338e-06 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.051 | 10.051 | 10.051 | 0.0 | 89.33 Neigh | 0.51632 | 0.51632 | 0.51632 | 0.0 | 4.59 Comm | 0.22052 | 0.22052 | 0.22052 | 0.0 | 1.96 Output | 0.00059319 | 0.00059319 | 0.00059319 | 0.0 | 0.01 Modify | 0.0021336 | 0.0021336 | 0.0021336 | 0.0 | 0.02 Other | | 0.4613 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74862 ave 74862 max 74862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74862 Ave neighs/atom = 645.362 Neighbor list builds = 162 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 : 1996261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1996261 -200.57229 -200.57229 -17.999484 22.81366 21.884614 -98.696725 -200.57229 0 1996300 -200.57372 -200.57372 0.22573244 1.2297827 0.54839896 -1.1009844 -200.57372 0 1996400 -200.57385 -200.57385 0.14044639 0.38201106 0.11494522 -0.075617096 -200.57385 0 1996500 -200.57385 -200.57385 0.074550882 -0.014642171 0.13022301 0.10807181 -200.57385 0 1996600 -200.57385 -200.57385 0.18432388 0.39031995 0.37196056 -0.20930886 -200.57385 0 1996700 -200.57385 -200.57385 0.0076356712 0.03493813 -0.010477874 -0.001553243 -200.57385 0 1996800 -200.57385 -200.57385 -0.0052449864 -0.0026017159 -0.0093684891 -0.0037647543 -200.57385 0 1996900 -200.57385 -200.57385 0.0086616707 0.00093750151 -0.00012508944 0.0251726 -200.57385 0 1997000 -200.57385 -200.57385 -0.0026184656 0.00020822402 -0.0055196011 -0.0025440196 -200.57385 0 1997100 -200.57385 -200.57385 -1.4769058e-05 -5.5178085e-05 1.5597494e-05 -4.726583e-06 -200.57385 0 1997200 -200.57385 -200.57385 1.0225133e-07 8.9136524e-08 3.6812833e-08 1.8080463e-07 -200.57385 0 1997300 -200.57385 -200.57385 1.9240365e-09 3.5419956e-09 2.1834307e-09 4.6683224e-11 -200.57385 0 1997333 -200.57385 -200.57385 3.6632312e-10 3.575562e-10 7.05563e-11 6.7085685e-10 -200.57385 0 Loop time of 11.4024 on 1 procs for 1072 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.572291925 -200.573850991 -200.573850991 Force two-norm initial, final = 0.427129 4.11269e-12 Force max component initial, final = 0.399827 2.71829e-12 Final line search alpha, max atom move = 1 2.71829e-12 Iterations, force evaluations = 1072 2144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.493 | 10.493 | 10.493 | 0.0 | 92.03 Neigh | 0.2389 | 0.2389 | 0.2389 | 0.0 | 2.10 Comm | 0.18176 | 0.18176 | 0.18176 | 0.0 | 1.59 Output | 0.00063992 | 0.00063992 | 0.00063992 | 0.0 | 0.01 Modify | 0.0021498 | 0.0021498 | 0.0021498 | 0.0 | 0.02 Other | | 0.4857 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74854 ave 74854 max 74854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74854 Ave neighs/atom = 645.293 Neighbor list builds = 96 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1997333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1997333 -200.61642 -200.61642 -14.168528 7.2841485 27.107731 -76.897464 -200.61642 0 1997400 -200.61731 -200.61731 -0.95792866 -1.5659552 2.4535111 -3.7613418 -200.61731 0 1997500 -200.61736 -200.61736 -0.0032556821 0.56101675 -2.6568032 2.0860195 -200.61736 0 1997600 -200.61738 -200.61738 -1.3493378 -1.6988394 -0.66055179 -1.6886223 -200.61738 0 1997700 -200.61738 -200.61738 -0.10825049 -0.14046543 -0.074466991 -0.10981906 -200.61738 0 1997800 -200.61739 -200.61739 0.10067497 0.10356817 0.056967601 0.14148913 -200.61739 0 1997900 -200.61739 -200.61739 -0.023783907 -0.0090602694 -0.094517895 0.032226443 -200.61739 0 1998000 -200.61739 -200.61739 0.012531422 -0.026456744 0.11050531 -0.046454298 -200.61739 0 1998100 -200.61739 -200.61739 0.021842388 0.016519404 0.018681978 0.030325783 -200.61739 0 1998200 -200.61739 -200.61739 -2.5042809e-06 2.1543636e-05 -1.1201874e-05 -1.7854605e-05 -200.61739 0 1998300 -200.61739 -200.61739 2.8158812e-06 -1.9674854e-05 2.0393837e-05 7.7286606e-06 -200.61739 0 1998400 -200.61739 -200.61739 4.8792297e-08 1.403849e-08 7.739386e-08 5.4944542e-08 -200.61739 0 1998500 -200.61739 -200.61739 -1.0662806e-09 5.7081961e-10 -7.790026e-10 -2.9906589e-09 -200.61739 0 1998600 -200.61739 -200.61739 -1.3962904e-09 7.0943604e-10 -5.3355498e-09 4.3724243e-10 -200.61739 0 1998645 -200.61739 -200.61739 8.8568465e-10 1.3313391e-09 1.1721136e-09 1.5360125e-10 -200.61739 0 Loop time of 14.564 on 1 procs for 1312 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.616423827 -200.617386066 -200.617386066 Force two-norm initial, final = 0.337246 7.71358e-12 Force max component initial, final = 0.311463 5.39133e-12 Final line search alpha, max atom move = 1 5.39133e-12 Iterations, force evaluations = 1312 2624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.93 | 12.93 | 12.93 | 0.0 | 88.78 Neigh | 0.82615 | 0.82615 | 0.82615 | 0.0 | 5.67 Comm | 0.283 | 0.283 | 0.283 | 0.0 | 1.94 Output | 0.00075746 | 0.00075746 | 0.00075746 | 0.0 | 0.01 Modify | 0.0026853 | 0.0026853 | 0.0026853 | 0.0 | 0.02 Other | | 0.5219 | | | 3.58 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: 74882 ave 74882 max 74882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74882 Ave neighs/atom = 645.534 Neighbor list builds = 306 Dangerous builds = 201 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1998645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1998645 -200.64567 -200.64567 -9.2387459 -9.6739162 32.351152 -50.393473 -200.64567 0 1998700 -200.64609 -200.64609 0.40236142 0.37163027 0.40536713 0.43008688 -200.64609 0 1998800 -200.6461 -200.6461 0.26505333 -0.02917381 0.88663268 -0.062298897 -200.6461 0 1998900 -200.6461 -200.6461 0.35621938 0.18004535 0.4718178 0.41679497 -200.6461 0 1999000 -200.6461 -200.6461 -0.02518343 -0.31470833 0.15907282 0.08008522 -200.6461 0 1999100 -200.6461 -200.6461 -0.0014912446 -0.0016258086 -0.00036148802 -0.0024864371 -200.6461 0 1999159 -200.6461 -200.6461 0.0018903381 0.0029432891 0.0015591076 0.0011686175 -200.6461 0 Loop time of 5.49863 on 1 procs for 514 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.645669926 -200.646102557 -200.646102557 Force two-norm initial, final = 0.249064 1.47412e-05 Force max component initial, final = 0.204085 1.19194e-05 Final line search alpha, max atom move = 1 1.19194e-05 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0423 | 5.0423 | 5.0423 | 0.0 | 91.70 Neigh | 0.15993 | 0.15993 | 0.15993 | 0.0 | 2.91 Comm | 0.077794 | 0.077794 | 0.077794 | 0.0 | 1.41 Output | 0.00033283 | 0.00033283 | 0.00033283 | 0.0 | 0.01 Modify | 0.0010393 | 0.0010393 | 0.0010393 | 0.0 | 0.02 Other | | 0.2172 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74890 ave 74890 max 74890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74890 Ave neighs/atom = 645.603 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 : 1999159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1999159 -200.65875 -200.65875 -3.8555565 -26.79634 36.983548 -21.753877 -200.65875 0 1999200 -200.65886 -200.65886 -0.67949546 -0.2982213 -0.6222881 -1.117977 -200.65886 0 1999300 -200.65887 -200.65887 -0.056696937 -0.065748147 -0.040679302 -0.063663361 -200.65887 0 1999400 -200.65887 -200.65887 0.084370192 0.067549803 0.094312683 0.091248091 -200.65887 0 1999500 -200.65887 -200.65887 0.013633131 -0.0033055309 -0.031445836 0.07565076 -200.65887 0 1999600 -200.65887 -200.65887 -0.0051489285 -0.0032695027 -0.0014658852 -0.010711398 -200.65887 0 1999700 -200.65887 -200.65887 0.0025488761 0.0024246529 0.0059957036 -0.00077372828 -200.65887 0 1999800 -200.65887 -200.65887 -2.0841125e-05 0.00059704072 4.6585408e-06 -0.00066422264 -200.65887 0 1999900 -200.65887 -200.65887 -1.0961709e-05 0.00040739929 -0.00040130364 -3.8980776e-05 -200.65887 0 1999964 -200.65887 -200.65887 -5.7855372e-09 3.6631318e-08 4.669574e-08 -1.0068367e-07 -200.65887 0 Loop time of 8.39843 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 = linesearch alpha is zero Energy initial, next-to-last, final = -200.658751793 -200.658866095 -200.658866095 Force two-norm initial, final = 0.205735 5.18345e-09 Force max component initial, final = 0.149765 1.11362e-09 Final line search alpha, max atom move = 0.5 5.5681e-10 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8575 | 7.8575 | 7.8575 | 0.0 | 93.56 Neigh | 0.098393 | 0.098393 | 0.098393 | 0.0 | 1.17 Comm | 0.1364 | 0.1364 | 0.1364 | 0.0 | 1.62 Output | 0.00046778 | 0.00046778 | 0.00046778 | 0.0 | 0.01 Modify | 0.0016134 | 0.0016134 | 0.0016134 | 0.0 | 0.02 Other | | 0.304 | | | 3.62 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: 74882 ave 74882 max 74882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74882 Ave neighs/atom = 645.534 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 : 1999964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1999964 -200.65626 -200.65626 0.83828023 -42.264232 39.814939 4.9641335 -200.65626 0 2000000 -200.65631 -200.65631 0.11516068 0.050553958 0.12558426 0.16934382 -200.65631 0 2000100 -200.65631 -200.65631 -0.069251803 0.021609204 -0.34388685 0.11452223 -200.65631 0 2000200 -200.65631 -200.65631 0.025012682 0.008312754 0.078440973 -0.01171568 -200.65631 0 2000300 -200.65631 -200.65631 -0.015606543 -0.048761248 -0.0051418033 0.0070834219 -200.65631 0 2000400 -200.65631 -200.65631 -0.002848926 -0.0038241617 -0.002998922 -0.0017236943 -200.65631 0 2000500 -200.65631 -200.65631 -0.00040053111 0.00040755871 -0.00070217751 -0.00090697454 -200.65631 0 2000600 -200.65631 -200.65631 -0.0011374711 -0.0010357312 -0.00087961214 -0.0014970698 -200.65631 0 2000700 -200.65631 -200.65631 -1.1033019e-05 -8.1228259e-05 -6.5909604e-05 0.00011403881 -200.65631 0 2000800 -200.65631 -200.65631 4.1365497e-09 1.5148956e-07 -1.6932102e-08 -1.2214781e-07 -200.65631 0 2000813 -200.65631 -200.65631 -1.4550652e-07 -2.9575053e-08 -2.7985325e-07 -1.2709126e-07 -200.65631 0 Loop time of 8.84584 on 1 procs for 849 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.656258115 -200.656314163 -200.656314163 Force two-norm initial, final = 0.236091 1.25239e-09 Force max component initial, final = 0.171143 1.13295e-09 Final line search alpha, max atom move = 1 1.13295e-09 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3687 | 8.3687 | 8.3687 | 0.0 | 94.61 Neigh | 0.042916 | 0.042916 | 0.042916 | 0.0 | 0.49 Comm | 0.11496 | 0.11496 | 0.11496 | 0.0 | 1.30 Output | 0.00050759 | 0.00050759 | 0.00050759 | 0.0 | 0.01 Modify | 0.001755 | 0.001755 | 0.001755 | 0.0 | 0.02 Other | | 0.317 | | | 3.58 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: 74770 ave 74770 max 74770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74770 Ave neighs/atom = 644.569 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 : 2000813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2000813 -200.64047 -200.64047 5.1849071 -54.259567 41.382518 28.43177 -200.64047 0 2000900 -200.64067 -200.64067 0.046876844 -0.25589023 0.35224491 0.04427585 -200.64067 0 2001000 -200.64067 -200.64067 -0.031206029 -0.11578762 -0.022306372 0.044475904 -200.64067 0 2001100 -200.64067 -200.64067 -0.076653573 -0.1163854 -0.04346941 -0.070105906 -200.64067 0 2001200 -200.64067 -200.64067 0.03371807 -0.010500492 0.042183439 0.069471264 -200.64067 0 2001300 -200.64067 -200.64067 -0.012563623 -0.0047887222 -0.0090508171 -0.023851331 -200.64067 0 2001400 -200.64067 -200.64067 -0.0004501149 -0.003661427 0.0025294591 -0.00021837681 -200.64067 0 2001500 -200.64067 -200.64067 0.00079113395 0.00034991113 7.2129415e-05 0.0019513613 -200.64067 0 2001600 -200.64067 -200.64067 9.3444069e-07 -1.5104021e-06 -1.7203981e-06 6.0341222e-06 -200.64067 0 2001650 -200.64067 -200.64067 2.8171352e-07 4.1292046e-07 -1.5385858e-07 5.8607869e-07 -200.64067 0 Loop time of 8.78997 on 1 procs for 837 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.640473988 -200.640668691 -200.640668691 Force two-norm initial, final = 0.300272 3.30786e-09 Force max component initial, final = 0.219718 2.3731e-09 Final line search alpha, max atom move = 1 2.3731e-09 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1786 | 8.1786 | 8.1786 | 0.0 | 93.04 Neigh | 0.11677 | 0.11677 | 0.11677 | 0.0 | 1.33 Comm | 0.15006 | 0.15006 | 0.15006 | 0.0 | 1.71 Output | 0.00046873 | 0.00046873 | 0.00046873 | 0.0 | 0.01 Modify | 0.0016854 | 0.0016854 | 0.0016854 | 0.0 | 0.02 Other | | 0.3424 | | | 3.90 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: 74790 ave 74790 max 74790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74790 Ave neighs/atom = 644.741 Neighbor list builds = 38 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2001650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2001650 -200.61486 -200.61486 8.1933671 -62.243764 40.71304 46.110825 -200.61486 0 2001700 -200.61525 -200.61525 -1.007887 -3.7626783 0.46294327 0.2760741 -200.61525 0 2001800 -200.61526 -200.61526 0.033419003 0.048207668 -0.056814753 0.10886409 -200.61526 0 2001900 -200.61527 -200.61527 -0.001641282 -0.053963901 0.043102874 0.0059371804 -200.61527 0 2002000 -200.61527 -200.61527 -0.036282046 0.052894288 -0.16235461 0.00061418491 -200.61527 0 2002100 -200.61527 -200.61527 0.0011938579 0.01198253 -0.00063919364 -0.0077617628 -200.61527 0 2002200 -200.61527 -200.61527 0.0061011785 0.0092987315 -0.0046809049 0.013685709 -200.61527 0 2002282 -200.61527 -200.61527 0.00041113105 -0.00057839037 0.0011575036 0.00065427993 -200.61527 0 Loop time of 6.7619 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 = -200.614860859 -200.615268267 -200.615268267 Force two-norm initial, final = 0.356343 6.63662e-06 Force max component initial, final = 0.252061 4.68648e-06 Final line search alpha, max atom move = 1 4.68648e-06 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2037 | 6.2037 | 6.2037 | 0.0 | 91.74 Neigh | 0.19154 | 0.19154 | 0.19154 | 0.0 | 2.83 Comm | 0.098916 | 0.098916 | 0.098916 | 0.0 | 1.46 Output | 0.00035357 | 0.00035357 | 0.00035357 | 0.0 | 0.01 Modify | 0.0013108 | 0.0013108 | 0.0013108 | 0.0 | 0.02 Other | | 0.2661 | | | 3.93 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: 74750 ave 74750 max 74750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74750 Ave neighs/atom = 644.397 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 : 2002282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2002282 -200.64262 -200.64262 -8.6660698 2.2665301 19.984645 -48.249385 -200.64262 0 2002300 -200.64293 -200.64293 12.29259 15.49349 9.4763045 11.907976 -200.64293 0 2002400 -200.643 -200.643 -2.4350016 -2.3713715 -2.9818486 -1.9517846 -200.643 0 2002500 -200.64301 -200.64301 -0.46436136 -1.1095068 -0.19642406 -0.087153227 -200.64301 0 2002600 -200.64301 -200.64301 -0.15603048 -0.3549493 -0.36247069 0.24932857 -200.64301 0 2002700 -200.64301 -200.64301 -0.051842921 -0.041645839 -0.10197339 -0.011909531 -200.64301 0 2002800 -200.64301 -200.64301 0.020629677 -0.039704303 0.046614813 0.05497852 -200.64301 0 2002900 -200.64301 -200.64301 -0.13812358 -0.14885579 -0.090912631 -0.17460232 -200.64301 0 2003000 -200.64301 -200.64301 0.0069302214 0.0067649097 0.0066096441 0.0074161104 -200.64301 0 2003100 -200.64301 -200.64301 0.001504137 0.0012458625 0.022882337 -0.019615789 -200.64301 0 2003200 -200.64301 -200.64301 -0.0017256053 -0.0032231182 -0.0010001681 -0.00095352955 -200.64301 0 2003300 -200.64301 -200.64301 0.0008853751 0.0012755927 -2.1559013e-05 0.0014020916 -200.64301 0 2003400 -200.64301 -200.64301 -8.0183609e-05 -7.3982487e-05 -8.3224815e-05 -8.3343525e-05 -200.64301 0 2003500 -200.64301 -200.64301 -4.1329504e-07 2.1215917e-07 -7.4383657e-07 -7.0820773e-07 -200.64301 0 2003579 -200.64301 -200.64301 3.3906944e-08 3.5387353e-07 -1.8573654e-07 -6.6416159e-08 -200.64301 0 Loop time of 14.0535 on 1 procs for 1297 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.642624699 -200.643014001 -200.643014001 Force two-norm initial, final = 0.215302 2.60477e-09 Force max component initial, final = 0.195403 1.43303e-09 Final line search alpha, max atom move = 1 1.43303e-09 Iterations, force evaluations = 1297 2593 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.731 | 12.731 | 12.731 | 0.0 | 90.59 Neigh | 0.54893 | 0.54893 | 0.54893 | 0.0 | 3.91 Comm | 0.24985 | 0.24985 | 0.24985 | 0.0 | 1.78 Output | 0.00072837 | 0.00072837 | 0.00072837 | 0.0 | 0.01 Modify | 0.010805 | 0.010805 | 0.010805 | 0.0 | 0.08 Other | | 0.5122 | | | 3.64 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: 74750 ave 74750 max 74750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74750 Ave neighs/atom = 644.397 Neighbor list builds = 190 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2003579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2003579 -200.61495 -200.61495 9.1141482 -65.909066 43.2356 50.01591 -200.61495 0 2003600 -200.61536 -200.61536 -1.7448352 -4.9285883 5.1233327 -5.4292501 -200.61536 0 2003700 -200.61541 -200.61541 1.0446123 1.8225907 0.94558775 0.36565838 -200.61541 0 2003800 -200.61542 -200.61542 -0.0098601464 -0.14219713 0.31264905 -0.20003236 -200.61542 0 2003900 -200.61542 -200.61542 -0.11681334 -0.24711316 0.2147503 -0.31807716 -200.61542 0 2004000 -200.61542 -200.61542 -0.036229598 -0.04823013 -0.12606585 0.065607184 -200.61542 0 2004100 -200.61542 -200.61542 0.055883321 0.055387688 -0.031377686 0.14363996 -200.61542 0 2004200 -200.61542 -200.61542 -0.037007707 0.025351351 -0.028549688 -0.10782478 -200.61542 0 2004300 -200.61542 -200.61542 -8.6273804e-05 -0.03632812 -0.0047500156 0.040819314 -200.61542 0 2004400 -200.61542 -200.61542 0.00042129414 -0.00098268765 -0.0039260974 0.0061726675 -200.61542 0 2004402 -200.61542 -200.61542 0.00012538467 9.8390624e-05 0.00020483526 7.2928138e-05 -200.61542 0 Loop time of 8.72286 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 = -200.614954917 -200.615422175 -200.615422175 Force two-norm initial, final = 0.380188 2.30461e-06 Force max component initial, final = 0.266901 8.29328e-07 Final line search alpha, max atom move = 1 8.29328e-07 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0792 | 8.0792 | 8.0792 | 0.0 | 92.62 Neigh | 0.17265 | 0.17265 | 0.17265 | 0.0 | 1.98 Comm | 0.14244 | 0.14244 | 0.14244 | 0.0 | 1.63 Output | 0.00051188 | 0.00051188 | 0.00051188 | 0.0 | 0.01 Modify | 0.0016582 | 0.0016582 | 0.0016582 | 0.0 | 0.02 Other | | 0.3264 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74390 ave 74390 max 74390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74390 Ave neighs/atom = 641.293 Neighbor list builds = 54 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2004402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2004402 -200.58438 -200.58438 10.220879 -63.949136 39.203172 55.408602 -200.58438 0 2004500 -200.58491 -200.58491 0.14451711 0.45610573 0.12489969 -0.14745409 -200.58491 0 2004600 -200.58492 -200.58492 0.00067928208 -0.16785204 0.060632393 0.10925749 -200.58492 0 2004700 -200.58492 -200.58492 0.0064303567 -0.032881072 0.11319128 -0.061019141 -200.58492 0 2004800 -200.58492 -200.58492 0.0045392976 -0.0085218031 -0.011788075 0.033927771 -200.58492 0 2004900 -200.58492 -200.58492 0.025977764 0.097269754 0.033004703 -0.052341167 -200.58492 0 2005000 -200.58492 -200.58492 0.02997386 0.049384595 0.06376199 -0.023225004 -200.58492 0 2005100 -200.58492 -200.58492 -0.0085443397 -0.012739297 -0.013138308 0.00024458534 -200.58492 0 2005200 -200.58492 -200.58492 -0.003151851 -0.0042091774 -0.0041844562 -0.0010619194 -200.58492 0 2005300 -200.58492 -200.58492 -0.0012957833 -0.0040891366 -0.0041172537 0.0043190403 -200.58492 0 2005400 -200.58492 -200.58492 0.0019009238 0.00010406666 0.00022908726 0.0053696174 -200.58492 0 2005500 -200.58492 -200.58492 -0.00014233002 0.00053854126 0.00049447196 -0.0014600033 -200.58492 0 2005600 -200.58492 -200.58492 -0.00080691869 3.415117e-05 -0.00012631763 -0.0023285896 -200.58492 0 2005700 -200.58492 -200.58492 -0.00018667411 -0.00042230466 -0.0012242981 0.0010865804 -200.58492 0 2005800 -200.58492 -200.58492 0.00048828434 0.00072042193 0.00057770257 0.00016672852 -200.58492 0 2005810 -200.58492 -200.58492 -1.8929107e-06 3.269565e-06 -7.0553585e-06 -1.8929385e-06 -200.58492 0 Loop time of 14.8487 on 1 procs for 1408 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.584381637 -200.584919768 -200.584919768 Force two-norm initial, final = 0.380291 1.10131e-06 Force max component initial, final = 0.258985 2.00255e-07 Final line search alpha, max atom move = 0.5 1.00128e-07 Iterations, force evaluations = 1408 2816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.821 | 13.821 | 13.821 | 0.0 | 93.08 Neigh | 0.18634 | 0.18634 | 0.18634 | 0.0 | 1.25 Comm | 0.24622 | 0.24622 | 0.24622 | 0.0 | 1.66 Output | 0.00086498 | 0.00086498 | 0.00086498 | 0.0 | 0.01 Modify | 0.0028369 | 0.0028369 | 0.0028369 | 0.0 | 0.02 Other | | 0.5911 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74130 ave 74130 max 74130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74130 Ave neighs/atom = 639.052 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 : 2005810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2005810 -200.55448 -200.55448 10.198181 -58.122176 33.805799 54.910919 -200.55448 0 2005900 -200.55496 -200.55496 -0.73725118 -1.6009757 -1.2375852 0.6268073 -200.55496 0 2006000 -200.55498 -200.55498 0.41414308 -0.4204374 1.5489563 0.11391033 -200.55498 0 2006100 -200.55498 -200.55498 -0.0021148981 0.011460742 -0.038538763 0.020733326 -200.55498 0 2006200 -200.55498 -200.55498 0.0052033634 0.01698167 -0.0042775552 0.0029059755 -200.55498 0 2006300 -200.55499 -200.55499 -0.0068071087 -0.00093106637 -0.017766452 -0.0017238073 -200.55499 0 2006400 -200.55499 -200.55499 0.000121514 -0.00017462362 0.0011454781 -0.00060631245 -200.55499 0 2006403 -200.55499 -200.55499 -0.0029989632 0.0071481667 -0.0071542554 -0.0089908008 -200.55499 0 Loop time of 6.48359 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 = -200.554480314 -200.554985028 -200.554985028 Force two-norm initial, final = 0.354314 5.49894e-05 Force max component initial, final = 0.235406 3.64098e-05 Final line search alpha, max atom move = 1 3.64098e-05 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8354 | 5.8354 | 5.8354 | 0.0 | 90.00 Neigh | 0.26222 | 0.26222 | 0.26222 | 0.0 | 4.04 Comm | 0.12054 | 0.12054 | 0.12054 | 0.0 | 1.86 Output | 0.00038004 | 0.00038004 | 0.00038004 | 0.0 | 0.01 Modify | 0.0093365 | 0.0093365 | 0.0093365 | 0.0 | 0.14 Other | | 0.2557 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74130 ave 74130 max 74130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74130 Ave neighs/atom = 639.052 Neighbor list builds = 101 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 : 2006403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2006403 -200.52812 -200.52812 8.5210526 -49.472125 27.220101 47.815181 -200.52812 0 2006500 -200.52849 -200.52849 -0.67349504 -1.6310862 0.28354128 -0.67294016 -200.52849 0 2006600 -200.5285 -200.5285 -0.33505337 -0.92329332 0.22074854 -0.30261534 -200.5285 0 2006700 -200.5285 -200.5285 -0.2220522 -0.18361872 -0.50805674 0.025518869 -200.5285 0 2006800 -200.5285 -200.5285 0.043901052 -0.073475682 0.053632129 0.15154671 -200.5285 0 2006900 -200.5285 -200.5285 -0.057289877 -0.14194146 -0.16497379 0.13504562 -200.5285 0 2007000 -200.5285 -200.5285 -0.14141988 -0.11386916 -0.14992651 -0.16046397 -200.5285 0 2007100 -200.5285 -200.5285 0.075800476 0.050733666 0.22408924 -0.047421481 -200.5285 0 2007200 -200.5285 -200.5285 0.0058995964 0.015896403 0.00071612576 0.0010862607 -200.5285 0 2007300 -200.5285 -200.5285 -0.0034432199 -0.0032448468 -0.00983592 0.002751107 -200.5285 0 2007400 -200.5285 -200.5285 0.0054142915 0.0059087265 0.0095478161 0.00078633182 -200.5285 0 2007500 -200.5285 -200.5285 2.1186813e-06 -5.5322933e-05 -4.1144297e-05 0.00010282327 -200.5285 0 2007564 -200.5285 -200.5285 3.0029658e-07 6.7337284e-07 6.2762789e-07 -4.0011099e-07 -200.5285 0 Loop time of 12.3162 on 1 procs for 1161 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.528116172 -200.528500317 -200.528500317 Force two-norm initial, final = 0.302183 7.49406e-09 Force max component initial, final = 0.200387 2.72843e-09 Final line search alpha, max atom move = 0.5 1.36422e-09 Iterations, force evaluations = 1161 2322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.382 | 11.382 | 11.382 | 0.0 | 92.42 Neigh | 0.24019 | 0.24019 | 0.24019 | 0.0 | 1.95 Comm | 0.20492 | 0.20492 | 0.20492 | 0.0 | 1.66 Output | 0.00063634 | 0.00063634 | 0.00063634 | 0.0 | 0.01 Modify | 0.0023999 | 0.0023999 | 0.0023999 | 0.0 | 0.02 Other | | 0.486 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74338 ave 74338 max 74338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74338 Ave neighs/atom = 640.845 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 : 2007564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2007564 -200.50747 -200.50747 7.0215111 -37.092127 20.329113 37.827547 -200.50747 0 2007600 -200.50769 -200.50769 -2.0274589 -0.98550397 -0.98482982 -4.1120429 -200.50769 0 2007700 -200.5077 -200.5077 1.0447198 0.54921233 0.58691022 1.9980369 -200.5077 0 2007800 -200.5077 -200.5077 0.53095638 0.75867221 0.78299401 0.05120291 -200.5077 0 2007900 -200.50771 -200.50771 0.3623098 0.54490461 0.53930547 0.0027193106 -200.50771 0 2008000 -200.50771 -200.50771 0.0074293042 0.014249814 0.0024349945 0.0056031044 -200.50771 0 2008100 -200.50771 -200.50771 0.049018027 0.029495618 0.055709408 0.061849054 -200.50771 0 2008200 -200.50771 -200.50771 -0.03755595 -0.052462476 -0.01768309 -0.042522282 -200.50771 0 2008300 -200.50771 -200.50771 -0.002322235 0.0064898572 0.014194147 -0.027650709 -200.50771 0 2008400 -200.50771 -200.50771 -0.00084815532 8.8656864e-05 -0.0024414562 -0.00019166668 -200.50771 0 2008414 -200.50771 -200.50771 0.0018685495 -0.0081469259 0.0063386234 0.0074139509 -200.50771 0 Loop time of 9.18616 on 1 procs for 850 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.507472076 -200.50770706 -200.50770706 Force two-norm initial, final = 0.231867 5.18551e-05 Force max component initial, final = 0.153233 3.30103e-05 Final line search alpha, max atom move = 1 3.30103e-05 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4081 | 8.4081 | 8.4081 | 0.0 | 91.53 Neigh | 0.31118 | 0.31118 | 0.31118 | 0.0 | 3.39 Comm | 0.13841 | 0.13841 | 0.13841 | 0.0 | 1.51 Output | 0.00051403 | 0.00051403 | 0.00051403 | 0.0 | 0.01 Modify | 0.0016971 | 0.0016971 | 0.0016971 | 0.0 | 0.02 Other | | 0.3262 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74322 ave 74322 max 74322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74322 Ave neighs/atom = 640.707 Neighbor list builds = 98 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2008414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2008414 -200.49408 -200.49408 4.736004 -23.56438 12.45082 25.321572 -200.49408 0 2008500 -200.49418 -200.49418 -0.095627323 -0.5192365 -0.022855842 0.25521037 -200.49418 0 2008600 -200.49418 -200.49418 -0.020917473 -0.037953866 0.041125679 -0.065924231 -200.49418 0 2008700 -200.49418 -200.49418 0.19599804 0.24539371 0.11047822 0.23212218 -200.49418 0 2008800 -200.49418 -200.49418 0.001965563 -0.0032302633 0.0017810915 0.0073458609 -200.49418 0 2008900 -200.49418 -200.49418 -0.0058721123 -0.007230681 -0.0098699267 -0.00051572923 -200.49418 0 2009000 -200.49418 -200.49418 0.0030224451 0.0030782257 0.0035339141 0.0024551957 -200.49418 0 2009027 -200.49418 -200.49418 0.0034610148 0.0016776674 3.9538838e-05 0.0086658381 -200.49418 0 Loop time of 6.53316 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 = -200.494082269 -200.494183967 -200.494183967 Force two-norm initial, final = 0.150254 3.63141e-05 Force max component initial, final = 0.10258 3.51043e-05 Final line search alpha, max atom move = 1 3.51043e-05 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0019 | 6.0019 | 6.0019 | 0.0 | 91.87 Neigh | 0.12533 | 0.12533 | 0.12533 | 0.0 | 1.92 Comm | 0.12718 | 0.12718 | 0.12718 | 0.0 | 1.95 Output | 0.00033784 | 0.00033784 | 0.00033784 | 0.0 | 0.01 Modify | 0.0012231 | 0.0012231 | 0.0012231 | 0.0 | 0.02 Other | | 0.2772 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9394 ave 9394 max 9394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74154 ave 74154 max 74154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74154 Ave neighs/atom = 639.259 Neighbor list builds = 44 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2009027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2009027 -200.48886 -200.48886 1.6810571 -9.378079 4.8726822 9.5485683 -200.48886 0 2009100 -200.48888 -200.48888 -0.21909557 -0.36819558 -0.32196399 0.032872841 -200.48888 0 2009200 -200.48888 -200.48888 -0.21501189 -0.21449275 -0.12685916 -0.30368375 -200.48888 0 2009300 -200.48888 -200.48888 -0.040033748 0.020353494 0.10814684 -0.24860158 -200.48888 0 2009400 -200.48888 -200.48888 -0.012152758 0.021682887 -0.034777358 -0.023363802 -200.48888 0 2009500 -200.48888 -200.48888 0.0033261444 0.006180368 -0.012111993 0.015910059 -200.48888 0 2009600 -200.48888 -200.48888 0.020325218 0.028757594 0.035265919 -0.0030478575 -200.48888 0 2009700 -200.48888 -200.48888 0.00022065043 0.0002076661 7.5062135e-05 0.00037922305 -200.48888 0 2009773 -200.48888 -200.48888 1.8602692e-07 -2.1941696e-07 8.4874549e-07 -7.1247774e-08 -200.48888 0 Loop time of 7.82036 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 = linesearch alpha is zero Energy initial, next-to-last, final = -200.48886408 -200.488882 -200.488882 Force two-norm initial, final = 0.0583182 1.69373e-07 Force max component initial, final = 0.0386838 3.58859e-08 Final line search alpha, max atom move = 0.5 1.79429e-08 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3557 | 7.3557 | 7.3557 | 0.0 | 94.06 Neigh | 0.035692 | 0.035692 | 0.035692 | 0.0 | 0.46 Comm | 0.11678 | 0.11678 | 0.11678 | 0.0 | 1.49 Output | 0.00041008 | 0.00041008 | 0.00041008 | 0.0 | 0.01 Modify | 0.0015576 | 0.0015576 | 0.0015576 | 0.0 | 0.02 Other | | 0.3102 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74170 ave 74170 max 74170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74170 Ave neighs/atom = 639.397 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 : 2009773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2009773 -200.49214 -200.49214 -0.962375 5.7321837 -2.8598317 -5.759477 -200.49214 0 2009800 -200.49214 -200.49214 -0.25255791 -0.30925598 -0.29847514 -0.14994259 -200.49214 0 2009900 -200.49214 -200.49214 -0.092576521 -0.37105593 0.21963405 -0.12630768 -200.49214 0 2010000 -200.49214 -200.49214 0.020880088 -0.046102028 0.090874075 0.017868216 -200.49214 0 2010100 -200.49214 -200.49214 -0.018877584 -0.051672105 0.040384153 -0.0453448 -200.49214 0 2010200 -200.49214 -200.49214 0.0469819 0.055484047 0.10727262 -0.021810966 -200.49214 0 2010300 -200.49214 -200.49214 -0.036172921 -0.063840934 -0.029830278 -0.014847552 -200.49214 0 2010400 -200.49214 -200.49214 0.003402475 0.013402183 0.0017064256 -0.0049011837 -200.49214 0 2010417 -200.49214 -200.49214 -0.0033231287 -0.0060439099 -0.0032422687 -0.00068320754 -200.49214 0 Loop time of 6.71311 on 1 procs for 644 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.492136644 -200.492144741 -200.492144741 Force two-norm initial, final = 0.0353749 2.93701e-05 Force max component initial, final = 0.0233335 2.44849e-05 Final line search alpha, max atom move = 1 2.44849e-05 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3127 | 6.3127 | 6.3127 | 0.0 | 94.03 Neigh | 0.011505 | 0.011505 | 0.011505 | 0.0 | 0.17 Comm | 0.10933 | 0.10933 | 0.10933 | 0.0 | 1.63 Output | 0.0004127 | 0.0004127 | 0.0004127 | 0.0 | 0.01 Modify | 0.0013285 | 0.0013285 | 0.0013285 | 0.0 | 0.02 Other | | 0.2779 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74142 ave 74142 max 74142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74142 Ave neighs/atom = 639.155 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 : 2010417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2010417 -200.50369 -200.50369 -3.9322098 19.850109 -10.681552 -20.965186 -200.50369 0 2010500 -200.50376 -200.50376 0.78836531 0.60957947 1.0651828 0.69033365 -200.50376 0 2010600 -200.50376 -200.50376 -0.35561014 -0.16973692 -0.77116612 -0.12592739 -200.50376 0 2010700 -200.50376 -200.50376 -0.19318427 -0.1286558 -0.11435781 -0.33653919 -200.50376 0 2010800 -200.50376 -200.50376 -0.061701463 -0.062854964 -0.081358664 -0.040890761 -200.50376 0 2010900 -200.50376 -200.50376 -0.036614235 -0.045598082 -0.047651829 -0.016592794 -200.50376 0 2011000 -200.50376 -200.50376 0.027150725 0.017978904 0.017064588 0.046408682 -200.50376 0 2011100 -200.50376 -200.50376 0.027751183 0.028284822 0.026985545 0.027983183 -200.50376 0 2011200 -200.50376 -200.50376 -0.0017564631 -0.0036324188 -0.0013760374 -0.00026093298 -200.50376 0 2011300 -200.50376 -200.50376 -0.0078380881 -0.0060532279 -0.010409224 -0.0070518121 -200.50376 0 2011371 -200.50376 -200.50376 -0.00092862896 -0.0030381475 -0.0014504094 0.00170267 -200.50376 0 Loop time of 10.018 on 1 procs for 954 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.503687659 -200.503760711 -200.503760711 Force two-norm initial, final = 0.125853 1.61188e-05 Force max component initial, final = 0.0849361 1.23067e-05 Final line search alpha, max atom move = 1 1.23067e-05 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3524 | 9.3524 | 9.3524 | 0.0 | 93.36 Neigh | 0.098227 | 0.098227 | 0.098227 | 0.0 | 0.98 Comm | 0.15293 | 0.15293 | 0.15293 | 0.0 | 1.53 Output | 0.0005095 | 0.0005095 | 0.0005095 | 0.0 | 0.01 Modify | 0.0019486 | 0.0019486 | 0.0019486 | 0.0 | 0.02 Other | | 0.412 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74322 ave 74322 max 74322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74322 Ave neighs/atom = 640.707 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 : 2011371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2011371 -200.52272 -200.52272 -6.264292 33.400257 -17.960749 -34.232384 -200.52272 0 2011400 -200.5229 -200.5229 -1.1859633 -0.20855557 -1.415572 -1.9337625 -200.5229 0 2011500 -200.52291 -200.52291 -0.38831135 -0.61774278 0.58050215 -1.1276934 -200.52291 0 2011600 -200.52292 -200.52292 0.18179605 0.48349294 -0.1568178 0.21871301 -200.52292 0 2011700 -200.52292 -200.52292 -0.20270055 -0.48278506 0.40821964 -0.53353623 -200.52292 0 2011800 -200.52292 -200.52292 0.045774601 0.20974105 -0.068781421 -0.0036358206 -200.52292 0 2011900 -200.52292 -200.52292 0.079787746 0.082559319 0.079910806 0.076893113 -200.52292 0 2012000 -200.52292 -200.52292 0.013287308 -0.06257226 0.0128613 0.089572884 -200.52292 0 2012100 -200.52292 -200.52292 -0.14202933 -0.11299476 -0.075700647 -0.23739258 -200.52292 0 2012200 -200.52292 -200.52292 0.0027878747 0.0042992458 0.0016590007 0.0024053777 -200.52292 0 2012300 -200.52292 -200.52292 -0.0040412243 -0.0093898208 -0.0039218652 0.0011880131 -200.52292 0 2012400 -200.52292 -200.52292 -6.5973814e-07 -0.00066635264 -6.9377187e-05 0.00073375061 -200.52292 0 2012500 -200.52292 -200.52292 -9.5133533e-08 0.00013443041 3.2912972e-05 -0.00016762878 -200.52292 0 2012600 -200.52292 -200.52292 1.8624488e-06 5.2173213e-06 -2.739045e-05 2.7760475e-05 -200.52292 0 2012688 -200.52292 -200.52292 -3.184094e-07 -3.7112154e-07 1.4251698e-07 -7.2662363e-07 -200.52292 0 Loop time of 13.8556 on 1 procs for 1317 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.522724829 -200.522919696 -200.522919696 Force two-norm initial, final = 0.208771 3.47838e-09 Force max component initial, final = 0.13868 2.94387e-09 Final line search alpha, max atom move = 1 2.94387e-09 Iterations, force evaluations = 1317 2633 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.004 | 13.004 | 13.004 | 0.0 | 93.86 Neigh | 0.10666 | 0.10666 | 0.10666 | 0.0 | 0.77 Comm | 0.22362 | 0.22362 | 0.22362 | 0.0 | 1.61 Output | 0.00078988 | 0.00078988 | 0.00078988 | 0.0 | 0.01 Modify | 0.010876 | 0.010876 | 0.010876 | 0.0 | 0.08 Other | | 0.5093 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74338 ave 74338 max 74338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74338 Ave neighs/atom = 640.845 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2012688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2012688 -200.54786 -200.54786 -8.361949 45.059333 -25.191966 -44.953214 -200.54786 0 2012700 -200.54812 -200.54812 -1.0672002 -1.9867345 -2.780206 1.5653399 -200.54812 0 2012800 -200.54818 -200.54818 0.44535861 0.053943166 1.3168461 -0.034713474 -200.54818 0 2012900 -200.5482 -200.5482 -0.8559189 -0.82293015 -0.46806174 -1.2767648 -200.5482 0 2013000 -200.5482 -200.5482 -0.03698022 -0.20451045 0.28134693 -0.18777713 -200.5482 0 2013100 -200.5482 -200.5482 0.037884219 0.033271606 0.057290025 0.023091026 -200.5482 0 2013200 -200.5482 -200.5482 0.04512781 -0.064931255 0.059244908 0.14106978 -200.5482 0 2013300 -200.5482 -200.5482 -0.0046273672 -0.0038257084 -0.0058546106 -0.0042017828 -200.5482 0 2013400 -200.5482 -200.5482 0.0031759147 -0.00035653548 0.0075125369 0.0023717426 -200.5482 0 2013500 -200.5482 -200.5482 0.00055675956 0.00093151484 0.0018818547 -0.0011430909 -200.5482 0 2013600 -200.5482 -200.5482 0.0014734889 0.0010422764 0.0019229695 0.0014552208 -200.5482 0 2013700 -200.5482 -200.5482 0.00016964721 -0.00015073084 -0.00095914117 0.0016188136 -200.5482 0 2013800 -200.5482 -200.5482 1.8533767e-05 5.0578457e-05 -1.4659274e-05 1.9682117e-05 -200.5482 0 2013900 -200.5482 -200.5482 -9.2584136e-08 -1.0903058e-07 1.125765e-07 -2.8129833e-07 -200.5482 0 2014000 -200.5482 -200.5482 3.6511593e-09 3.7723699e-09 2.9175953e-09 4.2635126e-09 -200.5482 0 2014054 -200.5482 -200.5482 -6.1448814e-10 -8.1838558e-10 -5.2437493e-10 -5.0070392e-10 -200.5482 0 Loop time of 14.5817 on 1 procs for 1366 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.547856673 -200.548197642 -200.548197642 Force two-norm initial, final = 0.279611 4.58916e-12 Force max component initial, final = 0.182531 3.31414e-12 Final line search alpha, max atom move = 1 3.31414e-12 Iterations, force evaluations = 1366 2731 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.376 | 13.376 | 13.376 | 0.0 | 91.73 Neigh | 0.34034 | 0.34034 | 0.34034 | 0.0 | 2.33 Comm | 0.26434 | 0.26434 | 0.26434 | 0.0 | 1.81 Output | 0.00087023 | 0.00087023 | 0.00087023 | 0.0 | 0.01 Modify | 0.0027814 | 0.0027814 | 0.0027814 | 0.0 | 0.02 Other | | 0.5971 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74154 ave 74154 max 74154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74154 Ave neighs/atom = 639.259 Neighbor list builds = 112 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2014054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2014054 -200.57705 -200.57705 -9.6001266 54.563568 -31.368959 -51.994989 -200.57705 0 2014100 -200.57748 -200.57748 0.83745491 0.3550206 1.2809326 0.87641156 -200.57748 0 2014200 -200.57752 -200.57752 0.079338807 -0.11855147 0.15771542 0.19885247 -200.57752 0 2014300 -200.57752 -200.57752 -0.055554495 -0.0044584657 -0.18053276 0.018327745 -200.57752 0 2014400 -200.57752 -200.57752 -0.0045985168 0.003270316 -0.0033992716 -0.013666595 -200.57752 0 2014500 -200.57752 -200.57752 0.0033124993 0.0035658173 -0.0043212329 0.010692913 -200.57752 0 2014600 -200.57752 -200.57752 0.0076516388 0.0091915318 0.014759921 -0.00099653644 -200.57752 0 2014700 -200.57752 -200.57752 -0.0063546583 -0.0045694284 -0.0063094827 -0.0081850638 -200.57752 0 2014800 -200.57752 -200.57752 0.00015779025 -0.00070335361 0.00076115883 0.00041556553 -200.57752 0 2014900 -200.57752 -200.57752 7.0913645e-05 -0.00010743946 0.00020378157 0.00011639882 -200.57752 0 2015000 -200.57752 -200.57752 3.3990711e-05 0.00011753333 -8.409187e-05 6.8530676e-05 -200.57752 0 2015100 -200.57752 -200.57752 3.6598144e-05 2.5166255e-05 0.00012293376 -3.8305588e-05 -200.57752 0 2015200 -200.57752 -200.57752 3.8679992e-07 -1.080667e-06 -2.3738414e-07 2.4784509e-06 -200.57752 0 2015263 -200.57752 -200.57752 -6.5398779e-09 -8.7131102e-09 -5.6599431e-09 -5.2465802e-09 -200.57752 0 Loop time of 12.7504 on 1 procs for 1209 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.577050325 -200.577517428 -200.577517428 Force two-norm initial, final = 0.333273 8.29687e-11 Force max component initial, final = 0.221015 3.52793e-11 Final line search alpha, max atom move = 1 3.52793e-11 Iterations, force evaluations = 1209 2417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.877 | 11.877 | 11.877 | 0.0 | 93.15 Neigh | 0.14652 | 0.14652 | 0.14652 | 0.0 | 1.15 Comm | 0.22348 | 0.22348 | 0.22348 | 0.0 | 1.75 Output | 0.00070095 | 0.00070095 | 0.00070095 | 0.0 | 0.01 Modify | 0.0024779 | 0.0024779 | 0.0024779 | 0.0 | 0.02 Other | | 0.5007 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74142 ave 74142 max 74142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74142 Ave neighs/atom = 639.155 Neighbor list builds = 50 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2015263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2015263 -200.60763 -200.60763 -10.006933 61.014936 -36.970571 -54.065164 -200.60763 0 2015300 -200.6081 -200.6081 -1.6539525 -1.9336712 -2.7164526 -0.31173361 -200.6081 0 2015400 -200.60815 -200.60815 0.13548868 0.80460348 -1.4620275 1.0638901 -200.60815 0 2015500 -200.60816 -200.60816 0.28705879 0.42088973 0.33703799 0.10324865 -200.60816 0 2015600 -200.60816 -200.60816 0.062681074 -0.12891542 0.12882013 0.18813852 -200.60816 0 2015700 -200.60816 -200.60816 0.012787805 -0.010606096 0.028847058 0.020122454 -200.60816 0 2015800 -200.60816 -200.60816 0.0033257268 -0.037077183 0.033132461 0.013921902 -200.60816 0 2015900 -200.60816 -200.60816 -0.021582417 -0.030474873 -0.02061876 -0.013653617 -200.60816 0 2016000 -200.60816 -200.60816 -0.016910129 -0.0064354072 -0.0097614596 -0.034533522 -200.60816 0 2016100 -200.60816 -200.60816 -0.011478285 -0.014109039 -0.00065404895 -0.019671766 -200.60816 0 2016200 -200.60816 -200.60816 -0.013359267 -0.01708356 -0.0220867 -0.00090753955 -200.60816 0 2016300 -200.60816 -200.60816 -0.0085839436 0.012053159 -0.030467753 -0.0073372368 -200.60816 0 2016400 -200.60816 -200.60816 0.05376698 0.080900528 0.048150779 0.032249634 -200.60816 0 2016500 -200.60816 -200.60816 0.0018422539 0.0027509385 0.0013148754 0.0014609476 -200.60816 0 2016579 -200.60816 -200.60816 -0.0029510266 -0.0044055739 -0.0013585221 -0.0030889837 -200.60816 0 Loop time of 14.0482 on 1 procs for 1316 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.607634191 -200.608158648 -200.608158648 Force two-norm initial, final = 0.36513 2.62147e-05 Force max component initial, final = 0.247128 1.78359e-05 Final line search alpha, max atom move = 1 1.78359e-05 Iterations, force evaluations = 1316 2632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.983 | 12.983 | 12.983 | 0.0 | 92.42 Neigh | 0.33076 | 0.33076 | 0.33076 | 0.0 | 2.35 Comm | 0.21888 | 0.21888 | 0.21888 | 0.0 | 1.56 Output | 0.00072765 | 0.00072765 | 0.00072765 | 0.0 | 0.01 Modify | 0.0026841 | 0.0026841 | 0.0026841 | 0.0 | 0.02 Other | | 0.5119 | | | 3.64 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: 74326 ave 74326 max 74326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74326 Ave neighs/atom = 640.741 Neighbor list builds = 128 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 : 2016579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2016579 -200.63629 -200.63629 -9.3909604 63.595954 -41.378401 -50.390435 -200.63629 0 2016600 -200.63672 -200.63672 0.50131914 -0.41692461 6.1773381 -4.2564561 -200.63672 0 2016700 -200.63677 -200.63677 -0.36651857 -0.60219864 0.86664082 -1.3639979 -200.63677 0 2016800 -200.63677 -200.63677 0.35737039 0.42729144 0.33999127 0.30482846 -200.63677 0 2016900 -200.63677 -200.63677 0.03855861 -0.045354369 0.3358585 -0.1748283 -200.63677 0 2017000 -200.63677 -200.63677 0.01683057 0.01556947 0.014194547 0.020727692 -200.63677 0 2017100 -200.63677 -200.63677 0.016943399 0.010789886 0.0014000875 0.038640223 -200.63677 0 2017200 -200.63677 -200.63677 0.0041139192 0.0029460856 0.00081793398 0.008577738 -200.63677 0 2017300 -200.63677 -200.63677 -2.4275369e-07 1.0420215e-05 7.6638405e-06 -1.8812316e-05 -200.63677 0 2017400 -200.63677 -200.63677 6.596695e-06 9.2006605e-06 9.3050183e-06 1.2844062e-06 -200.63677 0 2017500 -200.63677 -200.63677 2.5003256e-06 1.8095084e-06 1.6412131e-06 4.0502552e-06 -200.63677 0 2017600 -200.63677 -200.63677 1.2978051e-07 -2.8842088e-07 -3.6980765e-07 1.0475701e-06 -200.63677 0 2017700 -200.63677 -200.63677 2.9560391e-10 -4.8211701e-09 3.6355421e-09 2.0724397e-09 -200.63677 0 2017800 -200.63677 -200.63677 -3.6234248e-09 -1.2593941e-08 2.7561691e-09 -1.0325026e-09 -200.63677 0 2017871 -200.63677 -200.63677 3.4025665e-10 2.532635e-10 7.5234704e-10 1.5159417e-11 -200.63677 0 Loop time of 13.6065 on 1 procs for 1292 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.636294808 -200.636774473 -200.636774473 Force two-norm initial, final = 0.371091 5.71677e-12 Force max component initial, final = 0.25756 3.04751e-12 Final line search alpha, max atom move = 1 3.04751e-12 Iterations, force evaluations = 1292 2583 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.677 | 12.677 | 12.677 | 0.0 | 93.17 Neigh | 0.16516 | 0.16516 | 0.16516 | 0.0 | 1.21 Comm | 0.23312 | 0.23312 | 0.23312 | 0.0 | 1.71 Output | 0.00077629 | 0.00077629 | 0.00077629 | 0.0 | 0.01 Modify | 0.010814 | 0.010814 | 0.010814 | 0.0 | 0.08 Other | | 0.5193 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74626 ave 74626 max 74626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74626 Ave neighs/atom = 643.328 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2017871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2017871 -200.65927 -200.65927 -7.096863 62.810854 -44.227058 -39.874385 -200.65927 0 2017900 -200.65958 -200.65958 -0.48402549 -1.0664928 -1.2631114 0.87752777 -200.65958 0 2018000 -200.65961 -200.65961 0.29092784 0.23949654 0.23881225 0.39447472 -200.65961 0 2018100 -200.65961 -200.65961 0.22832736 -0.0032277788 0.22764874 0.46056114 -200.65961 0 2018200 -200.65961 -200.65961 -0.28004596 -0.29848858 -0.33832091 -0.20332838 -200.65961 0 2018300 -200.65961 -200.65961 -0.23837905 -0.10891851 -0.32313394 -0.28308471 -200.65961 0 2018400 -200.65961 -200.65961 0.016635219 0.059322761 0.0052826057 -0.014699711 -200.65961 0 2018500 -200.65961 -200.65961 0.063398465 0.073270522 0.036990967 0.079933907 -200.65961 0 2018600 -200.65961 -200.65961 -0.01884404 -0.008051284 -0.0010941005 -0.047386734 -200.65961 0 2018700 -200.65961 -200.65961 -0.00057164652 -0.0010165239 -0.013521797 0.012823382 -200.65961 0 2018800 -200.65961 -200.65961 0.0016730532 0.0022367636 0.0024150096 0.00036738619 -200.65961 0 2018900 -200.65961 -200.65961 -0.00021444703 -0.00023012684 -0.0002577087 -0.00015550556 -200.65961 0 2018951 -200.65961 -200.65961 0.0001571491 -0.00026402094 -0.00026983689 0.0010053051 -200.65961 0 Loop time of 11.3544 on 1 procs for 1080 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.659269241 -200.659609225 -200.659609225 Force two-norm initial, final = 0.352005 4.35779e-06 Force max component initial, final = 0.254359 4.0715e-06 Final line search alpha, max atom move = 1 4.0715e-06 Iterations, force evaluations = 1080 2160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.506 | 10.506 | 10.506 | 0.0 | 92.52 Neigh | 0.11527 | 0.11527 | 0.11527 | 0.0 | 1.02 Comm | 0.25774 | 0.25774 | 0.25774 | 0.0 | 2.27 Output | 0.00063705 | 0.00063705 | 0.00063705 | 0.0 | 0.01 Modify | 0.0022271 | 0.0022271 | 0.0022271 | 0.0 | 0.02 Other | | 0.473 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74690 ave 74690 max 74690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74690 Ave neighs/atom = 643.879 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 : 2018951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2018951 -200.67267 -200.67267 -4.1783329 56.431351 -45.525552 -23.440798 -200.67267 0 2019000 -200.67283 -200.67283 1.6993449 2.1245718 1.7967489 1.1767139 -200.67283 0 2019100 -200.67283 -200.67283 0.18558696 -0.53013746 -0.019654472 1.1065528 -200.67283 0 2019200 -200.67284 -200.67284 -0.056866836 -0.040997131 -0.15850165 0.028898277 -200.67284 0 2019300 -200.67284 -200.67284 -0.22638891 -0.048549002 -0.1562416 -0.47437612 -200.67284 0 2019400 -200.67284 -200.67284 -0.0035448081 -0.016345582 0.022239689 -0.016528531 -200.67284 0 2019500 -200.67284 -200.67284 -0.0003363823 -0.0013425034 -0.001388302 0.0017216585 -200.67284 0 2019600 -200.67284 -200.67284 -6.0485131e-06 -7.3075e-06 0.00010420148 -0.00011503952 -200.67284 0 2019700 -200.67284 -200.67284 6.4461153e-06 1.2422713e-05 1.2195337e-06 5.6960995e-06 -200.67284 0 2019800 -200.67284 -200.67284 -1.8446093e-09 -3.6778474e-09 1.2227573e-08 -1.4083554e-08 -200.67284 0 2019816 -200.67284 -200.67284 -5.9012993e-09 -3.5503074e-09 -1.7860212e-08 3.7066219e-09 -200.67284 0 Loop time of 9.08376 on 1 procs for 865 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.672672382 -200.672836345 -200.672836345 Force two-norm initial, final = 0.309178 8.60233e-11 Force max component initial, final = 0.228511 7.23412e-11 Final line search alpha, max atom move = 1 7.23412e-11 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4375 | 8.4375 | 8.4375 | 0.0 | 92.89 Neigh | 0.11918 | 0.11918 | 0.11918 | 0.0 | 1.31 Comm | 0.16934 | 0.16934 | 0.16934 | 0.0 | 1.86 Output | 0.00056171 | 0.00056171 | 0.00056171 | 0.0 | 0.01 Modify | 0.0017354 | 0.0017354 | 0.0017354 | 0.0 | 0.02 Other | | 0.3555 | | | 3.91 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: 74806 ave 74806 max 74806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74806 Ave neighs/atom = 644.879 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 : 2019816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2019816 -200.67303 -200.67303 -0.013944717 45.845036 -45.150684 -0.73618559 -200.67303 0 2019900 -200.67309 -200.67309 -0.2181489 0.10360693 -0.47978934 -0.27826429 -200.67309 0 2020000 -200.6731 -200.6731 -0.063679855 -0.020330285 -0.076257859 -0.09445142 -200.6731 0 2020100 -200.6731 -200.6731 -0.063184984 -0.08548766 0.041384742 -0.14545203 -200.6731 0 2020200 -200.6731 -200.6731 0.017034348 0.018958866 0.012999781 0.019144397 -200.6731 0 2020300 -200.6731 -200.6731 0.0027209816 0.0092279846 -0.010917768 0.0098527287 -200.6731 0 2020400 -200.6731 -200.6731 0.00022477769 -0.00058351365 0.00076890386 0.00048894285 -200.6731 0 2020488 -200.6731 -200.6731 -2.1289807e-07 1.7625434e-06 1.4550201e-06 -3.8562577e-06 -200.6731 0 Loop time of 7.0052 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 = -200.673034231 -200.673095627 -200.673095627 Force two-norm initial, final = 0.260632 7.21665e-08 Force max component initial, final = 0.185636 1.56149e-08 Final line search alpha, max atom move = 1 1.56149e-08 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5672 | 6.5672 | 6.5672 | 0.0 | 93.75 Neigh | 0.031976 | 0.031976 | 0.031976 | 0.0 | 0.46 Comm | 0.11183 | 0.11183 | 0.11183 | 0.0 | 1.60 Output | 0.00033927 | 0.00033927 | 0.00033927 | 0.0 | 0.00 Modify | 0.0013282 | 0.0013282 | 0.0013282 | 0.0 | 0.02 Other | | 0.2925 | | | 4.18 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: 74826 ave 74826 max 74826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74826 Ave neighs/atom = 645.052 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 : 2020488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2020488 -200.65796 -200.65796 5.0205199 31.462764 -42.839324 26.438119 -200.65796 0 2020500 -200.65808 -200.65808 0.27633546 0.82479768 1.7070329 -1.7028242 -200.65808 0 2020600 -200.65811 -200.65811 -0.11191684 1.5461786 -1.7838959 -0.098033175 -200.65811 0 2020700 -200.65812 -200.65812 -0.017094768 0.0089538863 -0.1064418 0.046203607 -200.65812 0 2020800 -200.65812 -200.65812 -0.091412757 -0.029160387 0.044207654 -0.28928554 -200.65812 0 2020900 -200.65812 -200.65812 -0.0033521885 0.0079964282 -0.015178377 -0.002874617 -200.65812 0 2020967 -200.65812 -200.65812 -0.0090249304 -0.012189828 -0.008049024 -0.0068359394 -200.65812 0 Loop time of 5.11459 on 1 procs for 479 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 = -200.657960808 -200.658116443 -200.658116443 Force two-norm initial, final = 0.241421 6.53895e-05 Force max component initial, final = 0.173466 4.9352e-05 Final line search alpha, max atom move = 1 4.9352e-05 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7031 | 4.7031 | 4.7031 | 0.0 | 91.96 Neigh | 0.13084 | 0.13084 | 0.13084 | 0.0 | 2.56 Comm | 0.079949 | 0.079949 | 0.079949 | 0.0 | 1.56 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.01 Modify | 0.0009644 | 0.0009644 | 0.0009644 | 0.0 | 0.02 Other | | 0.1994 | | | 3.90 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: 74918 ave 74918 max 74918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74918 Ave neighs/atom = 645.845 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2020967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2020967 -200.62668 -200.62668 10.305449 14.441159 -38.995642 55.470829 -200.62668 0 2021000 -200.62715 -200.62715 0.22633401 -0.38757479 0.63033588 0.43624093 -200.62715 0 2021100 -200.6272 -200.6272 -0.10168337 -0.26917533 -0.36727239 0.3313976 -200.6272 0 2021200 -200.6272 -200.6272 -0.10521709 -0.0078717462 0.10218832 -0.40996785 -200.6272 0 2021300 -200.6272 -200.6272 0.17944494 0.16495387 0.10464506 0.26873588 -200.6272 0 2021400 -200.6272 -200.6272 -0.026610775 -0.019250148 -0.022248602 -0.038333576 -200.6272 0 2021500 -200.6272 -200.6272 -0.02555171 -0.014294615 -0.02992424 -0.032436275 -200.6272 0 2021600 -200.6272 -200.6272 -0.00019879405 2.6070835e-05 0.0037466676 -0.0043691206 -200.6272 0 2021700 -200.6272 -200.6272 0.00048268774 0.00059946582 0.00055273315 0.00029586425 -200.6272 0 2021800 -200.6272 -200.6272 2.2660298e-06 -3.5053592e-05 2.6971964e-05 1.4879717e-05 -200.6272 0 2021900 -200.6272 -200.6272 1.5374991e-06 1.3288284e-06 1.5414838e-06 1.7421852e-06 -200.6272 0 2022000 -200.6272 -200.6272 -9.3192224e-11 2.4089587e-09 -3.1208482e-09 4.3231276e-10 -200.6272 0 2022100 -200.6272 -200.6272 -1.622214e-09 -1.9258174e-09 -8.7388632e-10 -2.0669382e-09 -200.6272 0 2022117 -200.6272 -200.6272 2.8407232e-10 3.7934571e-10 2.0464665e-10 2.6822459e-10 -200.6272 0 Loop time of 12.1569 on 1 procs for 1150 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.626684429 -200.627198028 -200.627198028 Force two-norm initial, final = 0.28438 3.15932e-12 Force max component initial, final = 0.224623 1.53614e-12 Final line search alpha, max atom move = 1 1.53614e-12 Iterations, force evaluations = 1150 2300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.268 | 11.268 | 11.268 | 0.0 | 92.69 Neigh | 0.15688 | 0.15688 | 0.15688 | 0.0 | 1.29 Comm | 0.21959 | 0.21959 | 0.21959 | 0.0 | 1.81 Output | 0.00074506 | 0.00074506 | 0.00074506 | 0.0 | 0.01 Modify | 0.0023556 | 0.0023556 | 0.0023556 | 0.0 | 0.02 Other | | 0.5094 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74898 ave 74898 max 74898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74898 Ave neighs/atom = 645.672 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 : 2022117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2022117 -200.5803 -200.5803 15.404563 -3.2213281 -34.086639 83.521658 -200.5803 0 2022200 -200.58136 -200.58136 1.3657375 1.8532517 -1.6701585 3.9141192 -200.58136 0 2022300 -200.58139 -200.58139 -1.3965307 -1.1403404 -1.8735976 -1.1756541 -200.58139 0 2022400 -200.58139 -200.58139 -0.36075015 -0.32616823 0.15601604 -0.91209824 -200.58139 0 2022500 -200.58139 -200.58139 0.36284021 0.83438861 0.21219952 0.041932512 -200.58139 0 2022600 -200.58139 -200.58139 -0.15631904 -0.14921087 -0.040367256 -0.27937898 -200.58139 0 2022700 -200.58139 -200.58139 -0.046392105 -0.045413807 -0.049552199 -0.044210308 -200.58139 0 2022800 -200.58139 -200.58139 -0.0063385353 -0.011728102 -0.007417331 0.00012982727 -200.58139 0 2022900 -200.58139 -200.58139 -0.0085983332 -0.00833318 -0.0050723681 -0.012389452 -200.58139 0 2023000 -200.58139 -200.58139 -1.3345065e-05 -4.0964701e-05 6.7050963e-05 -6.6121456e-05 -200.58139 0 2023100 -200.58139 -200.58139 -1.9575357e-08 -3.9324784e-07 1.7578791e-08 3.1694298e-07 -200.58139 0 2023200 -200.58139 -200.58139 -9.8870263e-09 -5.9116029e-10 -2.3224119e-08 -5.8457995e-09 -200.58139 0 2023300 -200.58139 -200.58139 -3.2537615e-09 -3.3025234e-09 4.1977924e-10 -6.8785404e-09 -200.58139 0 2023314 -200.58139 -200.58139 1.5137202e-10 6.1044112e-10 1.0851432e-09 -1.2414682e-09 -200.58139 0 Loop time of 12.8509 on 1 procs for 1197 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.580299942 -200.581394388 -200.581394388 Force two-norm initial, final = 0.371766 7.37939e-12 Force max component initial, final = 0.338242 5.02668e-12 Final line search alpha, max atom move = 1 5.02668e-12 Iterations, force evaluations = 1197 2394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.838 | 11.838 | 11.838 | 0.0 | 92.11 Neigh | 0.33913 | 0.33913 | 0.33913 | 0.0 | 2.64 Comm | 0.20738 | 0.20738 | 0.20738 | 0.0 | 1.61 Output | 0.00071764 | 0.00071764 | 0.00071764 | 0.0 | 0.01 Modify | 0.0024352 | 0.0024352 | 0.0024352 | 0.0 | 0.02 Other | | 0.4637 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74898 ave 74898 max 74898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74898 Ave neighs/atom = 645.672 Neighbor list builds = 124 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 : 2023314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2023314 -200.52154 -200.52154 19.610585 -20.367331 -28.625218 107.8243 -200.52154 0 2023400 -200.52324 -200.52324 0.5656397 2.3006717 0.49587921 -1.0996318 -200.52324 0 2023500 -200.52329 -200.52329 -0.15471349 -1.1533421 1.9054512 -1.2162496 -200.52329 0 2023600 -200.5233 -200.5233 -0.21000717 -1.4278818 0.088626195 0.7092341 -200.5233 0 2023700 -200.5233 -200.5233 -0.046018783 0.10503559 -0.034870329 -0.20822161 -200.5233 0 2023800 -200.5233 -200.5233 -0.12063152 -0.065290092 -0.20944963 -0.087154848 -200.5233 0 2023900 -200.5233 -200.5233 0.0043929977 -0.0043917132 0.0020943507 0.015476356 -200.5233 0 2024000 -200.5233 -200.5233 0.00020464161 0.00044738521 0.0002111868 -4.4647166e-05 -200.5233 0 2024006 -200.5233 -200.5233 0.00025174957 0.00029814412 0.00022694143 0.00023016315 -200.5233 0 Loop time of 7.63249 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 = -200.521543987 -200.523299982 -200.523299982 Force two-norm initial, final = 0.467407 2.29636e-06 Force max component initial, final = 0.436721 1.20796e-06 Final line search alpha, max atom move = 1 1.20796e-06 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7775 | 6.7775 | 6.7775 | 0.0 | 88.80 Neigh | 0.39124 | 0.39124 | 0.39124 | 0.0 | 5.13 Comm | 0.13054 | 0.13054 | 0.13054 | 0.0 | 1.71 Output | 0.00040269 | 0.00040269 | 0.00040269 | 0.0 | 0.01 Modify | 0.0014098 | 0.0014098 | 0.0014098 | 0.0 | 0.02 Other | | 0.3314 | | | 4.34 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: 74906 ave 74906 max 74906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74906 Ave neighs/atom = 645.741 Neighbor list builds = 132 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 : 2024006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2024006 -200.45418 -200.45418 22.973838 -34.59922 -23.024658 126.54539 -200.45418 0 2024100 -200.45643 -200.45643 1.4805283 3.0870896 1.0946517 0.25984351 -200.45643 0 2024200 -200.45651 -200.45651 -0.060039578 -0.49561319 0.33022689 -0.014732431 -200.45651 0 2024300 -200.45651 -200.45651 -0.097130533 -0.033858356 -0.031170309 -0.22636293 -200.45651 0 2024400 -200.45651 -200.45651 0.036878816 0.025809298 0.024919786 0.059907365 -200.45651 0 2024500 -200.45651 -200.45651 -0.032354183 -0.033817239 -0.01989988 -0.043345431 -200.45651 0 2024600 -200.45651 -200.45651 -2.0014734e-05 -7.1818522e-05 0.00033497067 -0.00032319635 -200.45651 0 2024700 -200.45651 -200.45651 3.3067836e-06 -3.0116993e-06 8.8349813e-06 4.0970687e-06 -200.45651 0 2024800 -200.45651 -200.45651 3.3225205e-07 6.2604376e-07 -2.2423491e-07 5.9494728e-07 -200.45651 0 2024900 -200.45651 -200.45651 3.7091207e-08 1.6968991e-07 -3.2949366e-08 -2.546692e-08 -200.45651 0 2025000 -200.45651 -200.45651 1.2379415e-09 -3.1079366e-11 2.1393949e-09 1.605509e-09 -200.45651 0 2025064 -200.45651 -200.45651 2.6398609e-09 6.5344652e-09 3.6927338e-10 1.0158442e-09 -200.45651 0 Loop time of 11.52 on 1 procs for 1058 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.454183942 -200.456511823 -200.456511823 Force two-norm initial, final = 0.548844 2.71151e-11 Force max component initial, final = 0.512637 2.64827e-11 Final line search alpha, max atom move = 1 2.64827e-11 Iterations, force evaluations = 1058 2115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.419 | 10.419 | 10.419 | 0.0 | 90.44 Neigh | 0.45799 | 0.45799 | 0.45799 | 0.0 | 3.98 Comm | 0.18108 | 0.18108 | 0.18108 | 0.0 | 1.57 Output | 0.00057507 | 0.00057507 | 0.00057507 | 0.0 | 0.00 Modify | 0.0021369 | 0.0021369 | 0.0021369 | 0.0 | 0.02 Other | | 0.4597 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9353 ave 9353 max 9353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74894 ave 74894 max 74894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74894 Ave neighs/atom = 645.638 Neighbor list builds = 155 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 : 2025064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2025064 -200.38236 -200.38236 24.719587 -45.406609 -18.155312 137.72068 -200.38236 0 2025100 -200.38475 -200.38475 1.6140342 1.8604057 3.6396821 -0.65798536 -200.38475 0 2025200 -200.385 -200.385 0.62414516 1.5032027 0.0299945 0.33923827 -200.385 0 2025300 -200.38503 -200.38503 -0.037782352 -0.2093266 0.16788482 -0.071905276 -200.38503 0 2025400 -200.38503 -200.38503 0.001678342 -0.11123232 -0.019965659 0.13623301 -200.38503 0 2025500 -200.38503 -200.38503 -0.028574792 0.0080727595 -0.073608761 -0.020188373 -200.38503 0 2025600 -200.38503 -200.38503 -0.0035706605 -0.0041822519 -1.2123419e-05 -0.0065176061 -200.38503 0 2025700 -200.38503 -200.38503 -0.00018415471 0.00037214721 4.950132e-05 -0.00097411264 -200.38503 0 2025800 -200.38503 -200.38503 8.8603133e-07 -1.6502065e-05 2.3396287e-05 -4.2361286e-06 -200.38503 0 2025832 -200.38503 -200.38503 -3.2999083e-08 -1.4988264e-06 1.3380041e-06 6.1825013e-08 -200.38503 0 Loop time of 8.42907 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 = linesearch alpha is zero Energy initial, next-to-last, final = -200.382360096 -200.385029015 -200.385029015 Force two-norm initial, final = 0.601984 1.07935e-08 Force max component initial, final = 0.558027 6.07612e-09 Final line search alpha, max atom move = 0.5 3.03806e-09 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5941 | 7.5941 | 7.5941 | 0.0 | 90.09 Neigh | 0.35158 | 0.35158 | 0.35158 | 0.0 | 4.17 Comm | 0.17989 | 0.17989 | 0.17989 | 0.0 | 2.13 Output | 0.00046253 | 0.00046253 | 0.00046253 | 0.0 | 0.01 Modify | 0.001545 | 0.001545 | 0.001545 | 0.0 | 0.02 Other | | 0.3015 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74838 ave 74838 max 74838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74838 Ave neighs/atom = 645.155 Neighbor list builds = 127 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 : 2025832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2025832 -200.30998 -200.30998 25.271874 -51.754578 -13.762186 141.33239 -200.30998 0 2025900 -200.31264 -200.31264 0.23921234 -4.9349893 1.9367295 3.7158969 -200.31264 0 2026000 -200.31271 -200.31271 -0.014997966 -0.81653706 0.29809063 0.47345253 -200.31271 0 2026100 -200.31272 -200.31272 0.026851565 0.081328714 0.041678121 -0.042452142 -200.31272 0 2026200 -200.31272 -200.31272 -0.042324897 -0.02530173 -0.063681752 -0.03799121 -200.31272 0 2026300 -200.31272 -200.31272 0.00026604015 0.0017915937 -0.00293947 0.0019459967 -200.31272 0 2026378 -200.31272 -200.31272 0.0018111487 0.0053140087 0.00011749664 1.9408131e-06 -200.31272 0 Loop time of 5.89248 on 1 procs for 546 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.309982589 -200.312715498 -200.312715498 Force two-norm initial, final = 0.622371 2.17048e-05 Force max component initial, final = 0.572798 2.15483e-05 Final line search alpha, max atom move = 1 2.15483e-05 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3308 | 5.3308 | 5.3308 | 0.0 | 90.47 Neigh | 0.21134 | 0.21134 | 0.21134 | 0.0 | 3.59 Comm | 0.099003 | 0.099003 | 0.099003 | 0.0 | 1.68 Output | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.00 Modify | 0.0010779 | 0.0010779 | 0.0010779 | 0.0 | 0.02 Other | | 0.25 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74958 ave 74958 max 74958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74958 Ave neighs/atom = 646.19 Neighbor list builds = 71 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2026378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2026378 -200.24046 -200.24046 24.591382 -54.347521 -10.125683 138.24735 -200.24046 0 2026400 -200.24267 -200.24267 -5.4513689 -5.0528588 -4.6348463 -6.6664016 -200.24267 0 2026500 -200.24295 -200.24295 -0.13976927 -1.5842829 -0.15965837 1.3246334 -200.24295 0 2026600 -200.24299 -200.24299 -0.14334535 -0.26484945 0.48985626 -0.65504285 -200.24299 0 2026700 -200.24299 -200.24299 0.04697834 -0.096449297 0.10771143 0.12967289 -200.24299 0 2026800 -200.24299 -200.24299 0.33604805 0.38227743 0.53616838 0.089698338 -200.24299 0 2026900 -200.24299 -200.24299 0.021540478 0.015132812 -0.027972006 0.077460629 -200.24299 0 2027000 -200.24299 -200.24299 0.12956256 0.15519153 0.11175094 0.12174522 -200.24299 0 2027100 -200.24299 -200.24299 0.00093949405 -0.001066127 0.0027525668 0.0011320423 -200.24299 0 2027168 -200.24299 -200.24299 -9.1241548e-06 8.3937545e-06 -1.853535e-05 -1.7230869e-05 -200.24299 0 Loop time of 8.76318 on 1 procs for 790 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.240455944 -200.242992974 -200.242992974 Force two-norm initial, final = 0.612934 4.28541e-07 Force max component initial, final = 0.560436 8.28907e-08 Final line search alpha, max atom move = 0.5 4.14453e-08 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.748 | 7.748 | 7.748 | 0.0 | 88.42 Neigh | 0.48248 | 0.48248 | 0.48248 | 0.0 | 5.51 Comm | 0.17823 | 0.17823 | 0.17823 | 0.0 | 2.03 Output | 0.00049496 | 0.00049496 | 0.00049496 | 0.0 | 0.01 Modify | 0.001651 | 0.001651 | 0.001651 | 0.0 | 0.02 Other | | 0.3523 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74866 ave 74866 max 74866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74866 Ave neighs/atom = 645.397 Neighbor list builds = 163 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 : 2027168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2027168 -200.17654 -200.17654 22.710696 -53.485477 -7.3020722 128.91964 -200.17654 0 2027200 -200.17849 -200.17849 -4.068843 -7.8767314 6.624848 -10.954646 -200.17849 0 2027300 -200.17869 -200.17869 -4.2849127 -2.192543 -4.28113 -6.3810651 -200.17869 0 2027400 -200.17869 -200.17869 0.2394199 0.44682613 0.066736849 0.20469672 -200.17869 0 2027500 -200.17869 -200.17869 0.034596189 -0.16507268 0.050831188 0.21803006 -200.17869 0 2027600 -200.17869 -200.17869 -0.0017065394 0.08950177 -0.024029996 -0.070591392 -200.17869 0 2027700 -200.17869 -200.17869 -0.036464593 -0.057594078 -0.071288343 0.019488643 -200.17869 0 2027800 -200.17869 -200.17869 0.0024325313 -0.0018027842 -0.0031366628 0.012237041 -200.17869 0 2027900 -200.17869 -200.17869 0.0054109543 0.0084289622 0.0035589738 0.0042449268 -200.17869 0 2028000 -200.17869 -200.17869 -0.0012563251 -0.0013853419 0.0017270841 -0.0041107175 -200.17869 0 2028100 -200.17869 -200.17869 -0.00026383753 0.00015206646 -0.00026928769 -0.00067429138 -200.17869 0 2028200 -200.17869 -200.17869 9.4395657e-06 3.1234818e-05 8.4671793e-06 -1.13833e-05 -200.17869 0 2028295 -200.17869 -200.17869 8.404661e-08 1.3751397e-07 8.2536469e-08 3.2089394e-08 -200.17869 0 Loop time of 12.0853 on 1 procs for 1127 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.176536101 -200.178692143 -200.178692143 Force two-norm initial, final = 0.575234 2.48632e-09 Force max component initial, final = 0.522755 6.85967e-10 Final line search alpha, max atom move = 0.5 3.42983e-10 Iterations, force evaluations = 1127 2254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.053 | 11.053 | 11.053 | 0.0 | 91.46 Neigh | 0.33249 | 0.33249 | 0.33249 | 0.0 | 2.75 Comm | 0.21128 | 0.21128 | 0.21128 | 0.0 | 1.75 Output | 0.00064993 | 0.00064993 | 0.00064993 | 0.0 | 0.01 Modify | 0.0023026 | 0.0023026 | 0.0023026 | 0.0 | 0.02 Other | | 0.4852 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74822 ave 74822 max 74822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74822 Ave neighs/atom = 645.017 Neighbor list builds = 116 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 : 2028295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2028295 -200.12037 -200.12037 20.07545 -49.002685 -4.9549061 114.18394 -200.12037 0 2028300 -200.12147 -200.12147 -15.644964 3.8926399 -34.73526 -16.092272 -200.12147 0 2028400 -200.12201 -200.12201 -0.533344 -1.9683275 -1.1993291 1.5676246 -200.12201 0 2028500 -200.12203 -200.12203 0.092192701 -1.0129312 0.56476687 0.72474247 -200.12203 0 2028600 -200.12204 -200.12204 -0.031249365 -0.42961868 -0.13048719 0.46635777 -200.12204 0 2028700 -200.12204 -200.12204 -0.23575984 -0.63508318 0.27582533 -0.34802167 -200.12204 0 2028800 -200.12204 -200.12204 -0.010585434 -0.0054214782 -0.027891403 0.0015565806 -200.12204 0 2028900 -200.12204 -200.12204 0.033590786 0.014547137 0.0608134 0.025411821 -200.12204 0 2029000 -200.12204 -200.12204 0.005589997 0.0061752916 0.0067301006 0.003864599 -200.12204 0 2029066 -200.12204 -200.12204 -1.8007573e-06 4.8239826e-05 0.00010341337 -0.00015705547 -200.12204 0 Loop time of 8.35576 on 1 procs for 771 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.120373041 -200.122042517 -200.122042517 Force two-norm initial, final = 0.511784 1.98618e-06 Force max component initial, final = 0.463113 6.36898e-07 Final line search alpha, max atom move = 0.5 3.18449e-07 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5707 | 7.5707 | 7.5707 | 0.0 | 90.60 Neigh | 0.32675 | 0.32675 | 0.32675 | 0.0 | 3.91 Comm | 0.14353 | 0.14353 | 0.14353 | 0.0 | 1.72 Output | 0.00047612 | 0.00047612 | 0.00047612 | 0.0 | 0.01 Modify | 0.0015593 | 0.0015593 | 0.0015593 | 0.0 | 0.02 Other | | 0.3127 | | | 3.74 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: 74778 ave 74778 max 74778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74778 Ave neighs/atom = 644.638 Neighbor list builds = 106 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2029066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2029066 -200.07356 -200.07356 16.890534 -41.938191 -3.3200471 95.929838 -200.07356 0 2029100 -200.07463 -200.07463 -0.96771753 -1.5530985 -1.1753076 -0.17474651 -200.07463 0 2029200 -200.07472 -200.07472 0.071425045 0.11662667 0.14761752 -0.049969058 -200.07472 0 2029300 -200.07472 -200.07472 0.13917279 0.16983757 -0.0083377036 0.25601849 -200.07472 0 2029400 -200.07472 -200.07472 -0.068416416 0.026028748 -0.12631524 -0.10496275 -200.07472 0 2029500 -200.07472 -200.07472 0.015018488 0.020059009 0.0044519084 0.020544546 -200.07472 0 2029600 -200.07472 -200.07472 0.039207993 0.027835685 0.037358784 0.05242951 -200.07472 0 2029700 -200.07472 -200.07472 -0.0038519626 -0.010885339 -0.012146795 0.011476246 -200.07472 0 2029800 -200.07472 -200.07472 0.0033114332 0.0039141041 0.0063812369 -0.00036104133 -200.07472 0 2029900 -200.07472 -200.07472 -0.0039605747 -0.0030335986 -0.0037068344 -0.005141291 -200.07472 0 2030000 -200.07472 -200.07472 0.00075687015 -0.00028280945 -0.00041166276 0.0029650826 -200.07472 0 2030100 -200.07472 -200.07472 0.00032951973 0.00075333788 0.00088360595 -0.00064838463 -200.07472 0 2030200 -200.07472 -200.07472 2.6526015e-06 -1.2275877e-05 -1.5988869e-05 3.6222551e-05 -200.07472 0 2030300 -200.07472 -200.07472 -9.0249953e-09 -5.0706081e-09 6.7029498e-09 -2.8707328e-08 -200.07472 0 2030400 -200.07472 -200.07472 -2.3915518e-09 -2.7204745e-09 -3.5341437e-09 -9.200373e-10 -200.07472 0 2030480 -200.07472 -200.07472 7.9160365e-09 1.1930188e-08 2.0528653e-09 9.7650556e-09 -200.07472 0 Loop time of 14.7774 on 1 procs for 1414 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.073558253 -200.074720461 -200.074720461 Force two-norm initial, final = 0.431085 6.32179e-11 Force max component initial, final = 0.389161 4.84152e-11 Final line search alpha, max atom move = 1 4.84152e-11 Iterations, force evaluations = 1414 2827 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.81 | 13.81 | 13.81 | 0.0 | 93.45 Neigh | 0.16223 | 0.16223 | 0.16223 | 0.0 | 1.10 Comm | 0.22079 | 0.22079 | 0.22079 | 0.0 | 1.49 Output | 0.00080609 | 0.00080609 | 0.00080609 | 0.0 | 0.01 Modify | 0.0028424 | 0.0028424 | 0.0028424 | 0.0 | 0.02 Other | | 0.5807 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74726 ave 74726 max 74726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74726 Ave neighs/atom = 644.19 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 : 2030480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2030480 -200.03723 -200.03723 13.12738 -33.26807 -2.1555453 74.805755 -200.03723 0 2030500 -200.03784 -200.03784 12.40203 -3.9013867 14.27576 26.831717 -200.03784 0 2030600 -200.03794 -200.03794 -0.1069137 -0.40120256 1.1444668 -1.0640053 -200.03794 0 2030700 -200.03794 -200.03794 -0.16540253 -0.11624803 -0.27268279 -0.10727678 -200.03794 0 2030800 -200.03794 -200.03794 -0.094166492 -0.027887488 -0.14562063 -0.10899135 -200.03794 0 2030900 -200.03794 -200.03794 0.031727825 0.013837291 0.002310493 0.079035692 -200.03794 0 2031000 -200.03794 -200.03794 -0.0084164915 -0.010811429 -0.010244401 -0.004193644 -200.03794 0 2031100 -200.03794 -200.03794 0.003910062 0.0088399606 0.0085152979 -0.0056250724 -200.03794 0 2031200 -200.03794 -200.03794 0.0010873248 0.0057728933 0.010105441 -0.01261636 -200.03794 0 2031300 -200.03794 -200.03794 0.00054815028 0.00066060182 0.0017259536 -0.00074210457 -200.03794 0 2031400 -200.03794 -200.03794 0.00018184021 0.00014306283 0.00028598915 0.00011646865 -200.03794 0 2031500 -200.03794 -200.03794 0.0002948219 4.7536148e-05 0.00027138979 0.00056553977 -200.03794 0 2031600 -200.03794 -200.03794 -1.1990585e-08 -5.6033552e-07 1.4654136e-07 3.7782241e-07 -200.03794 0 2031700 -200.03794 -200.03794 1.1136079e-09 2.3904808e-08 -7.7117825e-09 -1.2852202e-08 -200.03794 0 2031777 -200.03794 -200.03794 -3.0784772e-09 -8.5069573e-09 3.4057427e-09 -4.1342171e-09 -200.03794 0 Loop time of 13.6841 on 1 procs for 1297 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.037234475 -200.037937623 -200.037937623 Force two-norm initial, final = 0.337038 4.51934e-11 Force max component initial, final = 0.303523 3.45266e-11 Final line search alpha, max atom move = 1 3.45266e-11 Iterations, force evaluations = 1297 2594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.723 | 12.723 | 12.723 | 0.0 | 92.97 Neigh | 0.21633 | 0.21633 | 0.21633 | 0.0 | 1.58 Comm | 0.21794 | 0.21794 | 0.21794 | 0.0 | 1.59 Output | 0.00074601 | 0.00074601 | 0.00074601 | 0.0 | 0.01 Modify | 0.0026281 | 0.0026281 | 0.0026281 | 0.0 | 0.02 Other | | 0.5237 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74714 ave 74714 max 74714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74714 Ave neighs/atom = 644.086 Neighbor list builds = 65 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 : 2031777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2031777 -200.0122 -200.0122 8.8376115 -23.547933 -1.3884238 51.449192 -200.0122 0 2031800 -200.0125 -200.0125 -0.52472509 -1.6523378 0.48098298 -0.40282044 -200.0125 0 2031900 -200.01253 -200.01253 -0.37049253 -0.79027142 -0.13060849 -0.19059768 -200.01253 0 2032000 -200.01253 -200.01253 0.015018329 0.042692167 0.062921832 -0.060559011 -200.01253 0 2032100 -200.01253 -200.01253 -0.039178243 -0.12046445 -0.04318432 0.046114037 -200.01253 0 2032200 -200.01253 -200.01253 0.036728129 -0.019383554 0.059025483 0.070542456 -200.01253 0 2032300 -200.01253 -200.01253 0.031020344 0.03502666 -0.020330363 0.078364734 -200.01253 0 2032400 -200.01253 -200.01253 -0.025102574 -0.054427452 -0.0064500262 -0.014430243 -200.01253 0 2032500 -200.01253 -200.01253 -0.0041604103 0.030553648 -0.023710716 -0.019324163 -200.01253 0 2032600 -200.01253 -200.01253 0.0053073428 0.0054987874 0.010612743 -0.00018950241 -200.01253 0 2032700 -200.01253 -200.01253 -0.0016448936 -0.00058898919 -0.00084852739 -0.0034971642 -200.01253 0 2032732 -200.01253 -200.01253 0.0017359394 0.0021266133 0.0014444357 0.0016367692 -200.01253 0 Loop time of 10.0421 on 1 procs for 955 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.01219752 -200.012534118 -200.012534118 Force two-norm initial, final = 0.232953 1.27524e-05 Force max component initial, final = 0.208783 8.63158e-06 Final line search alpha, max atom move = 1 8.63158e-06 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3746 | 9.3746 | 9.3746 | 0.0 | 93.35 Neigh | 0.13885 | 0.13885 | 0.13885 | 0.0 | 1.38 Comm | 0.13834 | 0.13834 | 0.13834 | 0.0 | 1.38 Output | 0.00057101 | 0.00057101 | 0.00057101 | 0.0 | 0.01 Modify | 0.0019598 | 0.0019598 | 0.0019598 | 0.0 | 0.02 Other | | 0.3878 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74690 ave 74690 max 74690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74690 Ave neighs/atom = 643.879 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2032732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2032732 -199.99894 -199.99894 4.7533494 -12.500257 -0.4898988 27.250204 -199.99894 0 2032800 -199.99903 -199.99903 0.20177491 0.45524204 -0.79629771 0.94638039 -199.99903 0 2032900 -199.99904 -199.99904 0.052320527 -1.9482258e-05 0.049564938 0.10741613 -199.99904 0 2033000 -199.99904 -199.99904 0.085655936 0.14872524 0.0773507 0.030891873 -199.99904 0 2033100 -199.99904 -199.99904 0.0018833399 -0.016534635 0.010618428 0.011566227 -199.99904 0 2033200 -199.99904 -199.99904 -0.01947082 -0.023919326 -0.015527953 -0.01896518 -199.99904 0 2033300 -199.99904 -199.99904 0.00050500287 0.014286525 0.039356582 -0.052128098 -199.99904 0 2033400 -199.99904 -199.99904 -0.0051103441 -0.01426386 -0.017317247 0.016250075 -199.99904 0 2033500 -199.99904 -199.99904 0.0090468309 0.0066154588 0.020440512 8.4521675e-05 -199.99904 0 2033600 -199.99904 -199.99904 -0.00051110638 -0.00086970035 -0.00055763477 -0.00010598404 -199.99904 0 2033700 -199.99904 -199.99904 0.00063445278 0.00069136965 0.0010258922 0.00018609649 -199.99904 0 2033799 -199.99904 -199.99904 7.5191875e-07 6.3284844e-06 -1.5162779e-05 1.109005e-05 -199.99904 0 Loop time of 11.2237 on 1 procs for 1067 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -199.9989381 -199.999037069 -199.999037069 Force two-norm initial, final = 0.123497 5.96799e-07 Force max component initial, final = 0.110593 1.3773e-07 Final line search alpha, max atom move = 0.5 6.88649e-08 Iterations, force evaluations = 1067 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.472 | 10.472 | 10.472 | 0.0 | 93.30 Neigh | 0.11111 | 0.11111 | 0.11111 | 0.0 | 0.99 Comm | 0.15875 | 0.15875 | 0.15875 | 0.0 | 1.41 Output | 0.0005796 | 0.0005796 | 0.0005796 | 0.0 | 0.01 Modify | 0.010437 | 0.010437 | 0.010437 | 0.0 | 0.09 Other | | 0.4708 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74666 ave 74666 max 74666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74666 Ave neighs/atom = 643.672 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 : 2033799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2033799 -199.9977 -199.9977 0.29619662 -1.4157906 0.087111446 2.217269 -199.9977 0 2033800 -199.9977 -199.9977 -0.32335582 -0.085894728 0.032022581 -0.91619531 -199.9977 0 2033900 -199.99771 -199.99771 0.17724888 0.19940181 -0.010287196 0.34263201 -199.99771 0 2034000 -199.99771 -199.99771 0.029222955 0.0010681848 0.020392736 0.066207945 -199.99771 0 2034100 -199.99771 -199.99771 -0.038611013 -0.071942521 0.0017546033 -0.04564512 -199.99771 0 2034200 -199.99771 -199.99771 -0.014889068 0.0053913026 -0.00050588415 -0.049552623 -199.99771 0 2034300 -199.99771 -199.99771 0.0071945743 0.0027908518 0.0043535954 0.014439276 -199.99771 0 2034400 -199.99771 -199.99771 -0.00058735872 -0.00088566781 0.00013628237 -0.0010126907 -199.99771 0 2034500 -199.99771 -199.99771 -0.0087823098 -0.014978046 -0.0065154044 -0.0048534791 -199.99771 0 2034600 -199.99771 -199.99771 -0.0042165826 -0.002501477 -0.0026182025 -0.0075300683 -199.99771 0 2034700 -199.99771 -199.99771 0.00046061859 0.00045984681 0.00033204991 0.00058995905 -199.99771 0 2034800 -199.99771 -199.99771 0.0004645391 0.00016773002 0.00049721436 0.00072867292 -199.99771 0 2034900 -199.99771 -199.99771 3.2243099e-06 4.1079493e-05 2.1891973e-05 -5.3298536e-05 -199.99771 0 2035000 -199.99771 -199.99771 -1.4754945e-06 4.8636602e-07 5.8286687e-07 -5.4957163e-06 -199.99771 0 2035100 -199.99771 -199.99771 -4.1530537e-06 -4.2703243e-06 -2.1110806e-06 -6.0777563e-06 -199.99771 0 2035108 -199.99771 -199.99771 -7.1613995e-07 2.0174458e-06 2.7937772e-07 -4.4452434e-06 -199.99771 0 Loop time of 13.637 on 1 procs for 1309 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -199.997704866 -199.997711747 -199.997711747 Force two-norm initial, final = 0.0120407 2.2024e-08 Force max component initial, final = 0.00899907 1.80415e-08 Final line search alpha, max atom move = 1 1.80415e-08 Iterations, force evaluations = 1309 2617 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.858 | 12.858 | 12.858 | 0.0 | 94.29 Neigh | 0.031702 | 0.031702 | 0.031702 | 0.0 | 0.23 Comm | 0.20422 | 0.20422 | 0.20422 | 0.0 | 1.50 Output | 0.00084186 | 0.00084186 | 0.00084186 | 0.0 | 0.01 Modify | 0.0026672 | 0.0026672 | 0.0026672 | 0.0 | 0.02 Other | | 0.5396 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74642 ave 74642 max 74642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74642 Ave neighs/atom = 643.466 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 : 2035108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2035108 -200.00852 -200.00852 -3.6799322 9.9412112 0.40304043 -21.384048 -200.00852 0 2035200 -200.00858 -200.00858 0.70773314 -0.55994816 1.9831477 0.69999989 -200.00858 0 2035300 -200.00858 -200.00858 -0.095120142 0.37336622 -0.36094448 -0.29778217 -200.00858 0 2035400 -200.00858 -200.00858 -0.0040654108 0.052307107 -0.024286885 -0.040216454 -200.00858 0 2035500 -200.00858 -200.00858 -0.070574482 -0.07890654 -0.089163921 -0.043652984 -200.00858 0 2035600 -200.00858 -200.00858 -0.021281458 -0.04025881 0.0034334075 -0.027018971 -200.00858 0 2035700 -200.00858 -200.00858 0.0068992809 0.001579962 0.0094900331 0.0096278478 -200.00858 0 2035800 -200.00858 -200.00858 -0.0079035778 -0.030632922 0.0052332521 0.0016889366 -200.00858 0 2035851 -200.00858 -200.00858 0.0080082534 0.01209052 0.0035798083 0.0083544321 -200.00858 0 Loop time of 7.83521 on 1 procs for 743 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.008519267 -200.008584656 -200.008584656 Force two-norm initial, final = 0.0972255 6.34281e-05 Force max component initial, final = 0.0867903 4.9067e-05 Final line search alpha, max atom move = 1 4.9067e-05 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2889 | 7.2889 | 7.2889 | 0.0 | 93.03 Neigh | 0.10641 | 0.10641 | 0.10641 | 0.0 | 1.36 Comm | 0.10007 | 0.10007 | 0.10007 | 0.0 | 1.28 Output | 0.00041199 | 0.00041199 | 0.00041199 | 0.0 | 0.01 Modify | 0.0015285 | 0.0015285 | 0.0015285 | 0.0 | 0.02 Other | | 0.3379 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74638 ave 74638 max 74638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74638 Ave neighs/atom = 643.431 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 : 2035851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2035851 -200.03118 -200.03118 -7.8763951 20.765873 1.1162602 -45.511318 -200.03118 0 2035900 -200.03143 -200.03143 -2.7773174 -4.8079882 -1.6332624 -1.8907015 -200.03143 0 2036000 -200.03145 -200.03145 -0.11522762 -0.097301889 -0.057052937 -0.19132804 -200.03145 0 2036100 -200.03145 -200.03145 0.011819396 -0.13374447 0.056980709 0.11222195 -200.03145 0 2036200 -200.03145 -200.03145 0.060293546 0.09373086 0.094956766 -0.007806989 -200.03145 0 2036300 -200.03145 -200.03145 -0.017199995 -0.006082569 -0.00026020401 -0.045257211 -200.03145 0 2036400 -200.03145 -200.03145 -0.01336903 -0.012359616 -0.013766 -0.013981475 -200.03145 0 2036500 -200.03145 -200.03145 -0.00035262204 0.0003057311 0.00018364333 -0.0015472406 -200.03145 0 2036536 -200.03145 -200.03145 -0.00013788868 -0.00023567635 -0.00026881263 9.082294e-05 -200.03145 0 Loop time of 7.31876 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 = -200.031180896 -200.031449622 -200.031449622 Force two-norm initial, final = 0.205944 1.86569e-06 Force max component initial, final = 0.184708 1.09092e-06 Final line search alpha, max atom move = 1 1.09092e-06 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7497 | 6.7497 | 6.7497 | 0.0 | 92.22 Neigh | 0.15674 | 0.15674 | 0.15674 | 0.0 | 2.14 Comm | 0.07988 | 0.07988 | 0.07988 | 0.0 | 1.09 Output | 0.00040483 | 0.00040483 | 0.00040483 | 0.0 | 0.01 Modify | 0.0014031 | 0.0014031 | 0.0014031 | 0.0 | 0.02 Other | | 0.3306 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74658 ave 74658 max 74658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74658 Ave neighs/atom = 643.603 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 : 2036536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2036536 -200.06524 -200.06524 -12.061999 30.054662 1.851562 -68.092219 -200.06524 0 2036600 -200.06582 -200.06582 -1.7069415 -2.418975 -1.2228191 -1.4790304 -200.06582 0 2036700 -200.06583 -200.06583 0.17531615 0.16479153 0.19438503 0.16677187 -200.06583 0 2036800 -200.06584 -200.06584 0.3893198 0.54356159 1.2679716 -0.64357377 -200.06584 0 2036900 -200.06584 -200.06584 -0.10637529 -0.084403823 0.10252285 -0.33724489 -200.06584 0 2037000 -200.06584 -200.06584 0.029980329 0.05447183 0.029482834 0.0059863237 -200.06584 0 2037100 -200.06584 -200.06584 0.029687104 0.016382784 0.033695028 0.038983501 -200.06584 0 2037200 -200.06584 -200.06584 0.013790354 -0.014163945 0.023493072 0.032041934 -200.06584 0 2037300 -200.06584 -200.06584 0.0028846515 0.0048271143 0.0048830008 -0.0010561606 -200.06584 0 2037400 -200.06584 -200.06584 0.0065756867 0.0060109058 0.0020053453 0.011710809 -200.06584 0 2037500 -200.06584 -200.06584 -0.00014881075 -0.00025896883 -0.00020497734 1.7513899e-05 -200.06584 0 2037531 -200.06584 -200.06584 -4.2643389e-06 -4.6766467e-06 -4.06357e-06 -4.0528001e-06 -200.06584 0 Loop time of 10.5561 on 1 procs for 995 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.06523973 -200.065839972 -200.065839972 Force two-norm initial, final = 0.30639 1.69001e-07 Force max component initial, final = 0.276327 3.04512e-08 Final line search alpha, max atom move = 0.5 1.52256e-08 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6929 | 9.6929 | 9.6929 | 0.0 | 91.82 Neigh | 0.17761 | 0.17761 | 0.17761 | 0.0 | 1.68 Comm | 0.16139 | 0.16139 | 0.16139 | 0.0 | 1.53 Output | 0.0087507 | 0.0087507 | 0.0087507 | 0.0 | 0.08 Modify | 0.0019801 | 0.0019801 | 0.0019801 | 0.0 | 0.02 Other | | 0.5135 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74690 ave 74690 max 74690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74690 Ave neighs/atom = 643.879 Neighbor list builds = 65 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2037531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2037531 -200.10997 -200.10997 -15.489227 38.543222 3.0915141 -88.102417 -200.10997 0 2037600 -200.11094 -200.11094 -0.53835335 -0.79091568 -0.49671982 -0.32742456 -200.11094 0 2037700 -200.11099 -200.11099 -1.3964173 -3.2921949 -1.671539 0.77448201 -200.11099 0 2037800 -200.111 -200.111 0.86762206 0.79944427 0.87075457 0.93266733 -200.111 0 2037900 -200.111 -200.111 -0.11142427 0.22621077 -0.68184707 0.12136348 -200.111 0 2038000 -200.111 -200.111 -0.021432363 0.051323743 -0.026603276 -0.089017555 -200.111 0 2038100 -200.111 -200.111 -0.037543577 -0.16500243 -0.0392756 0.091647296 -200.111 0 2038200 -200.111 -200.111 0.00085727471 -0.0056388953 0.0014449333 0.0067657861 -200.111 0 2038300 -200.111 -200.111 0.0030391268 0.0051368421 0.001194169 0.0027863694 -200.111 0 2038400 -200.111 -200.111 -4.0882473e-06 -5.8493305e-06 -5.3956484e-06 -1.0197629e-06 -200.111 0 2038500 -200.111 -200.111 5.3015392e-09 7.3226676e-09 7.4902249e-08 -6.6320299e-08 -200.111 0 2038600 -200.111 -200.111 1.5694162e-08 1.9998281e-08 1.3147315e-08 1.3936889e-08 -200.111 0 2038610 -200.111 -200.111 -3.9928956e-09 -1.9948087e-08 -1.2637005e-08 2.0606405e-08 -200.111 0 Loop time of 11.5153 on 1 procs for 1079 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.109971876 -200.110996245 -200.110996245 Force two-norm initial, final = 0.395957 1.28836e-10 Force max component initial, final = 0.357485 8.36219e-11 Final line search alpha, max atom move = 1 8.36219e-11 Iterations, force evaluations = 1079 2158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.428 | 10.428 | 10.428 | 0.0 | 90.56 Neigh | 0.39992 | 0.39992 | 0.39992 | 0.0 | 3.47 Comm | 0.19215 | 0.19215 | 0.19215 | 0.0 | 1.67 Output | 0.00066423 | 0.00066423 | 0.00066423 | 0.0 | 0.01 Modify | 0.0022268 | 0.0022268 | 0.0022268 | 0.0 | 0.02 Other | | 0.4922 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74758 ave 74758 max 74758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74758 Ave neighs/atom = 644.466 Neighbor list builds = 110 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2038610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2038610 -200.16428 -200.16428 -18.479801 45.345527 4.6234775 -105.40841 -200.16428 0 2038700 -200.16573 -200.16573 -2.6033659 -1.4318164 -3.2189276 -3.1593536 -200.16573 0 2038800 -200.16576 -200.16576 -0.66238382 -0.16103103 -0.37028699 -1.4558335 -200.16576 0 2038900 -200.16578 -200.16578 0.13140651 0.89982084 -0.75517203 0.24957072 -200.16578 0 2039000 -200.16578 -200.16578 0.015720844 -0.0091553458 -0.092483459 0.14880134 -200.16578 0 2039100 -200.16578 -200.16578 -0.021964728 -0.0049928383 -0.0027231607 -0.058178186 -200.16578 0 2039200 -200.16578 -200.16578 -0.03241663 -0.021496154 -0.020447935 -0.055305802 -200.16578 0 2039300 -200.16578 -200.16578 -0.00080254054 -0.00042296584 -0.00038570637 -0.0015989494 -200.16578 0 2039367 -200.16578 -200.16578 -0.00058308232 -9.6766267e-05 -0.00037867023 -0.0012738105 -200.16578 0 Loop time of 8.26812 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 = -200.164282865 -200.165782509 -200.165782509 Force two-norm initial, final = 0.472632 5.58114e-06 Force max component initial, final = 0.42763 5.16844e-06 Final line search alpha, max atom move = 1 5.16844e-06 Iterations, force evaluations = 757 1513 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4029 | 7.4029 | 7.4029 | 0.0 | 89.54 Neigh | 0.4002 | 0.4002 | 0.4002 | 0.0 | 4.84 Comm | 0.15433 | 0.15433 | 0.15433 | 0.0 | 1.87 Output | 0.0004077 | 0.0004077 | 0.0004077 | 0.0 | 0.00 Modify | 0.0015171 | 0.0015171 | 0.0015171 | 0.0 | 0.02 Other | | 0.3087 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74826 ave 74826 max 74826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74826 Ave neighs/atom = 645.052 Neighbor list builds = 141 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 : 2039367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2039367 -200.22665 -200.22665 -20.929571 49.802133 6.5387082 -119.12956 -200.22665 0 2039400 -200.22841 -200.22841 0.75599421 -1.9148711 0.27047499 3.9123788 -200.22841 0 2039500 -200.22858 -200.22858 0.2549459 0.76138922 0.79989679 -0.7964483 -200.22858 0 2039600 -200.22862 -200.22862 -0.54063247 0.31946857 -0.57674104 -1.364625 -200.22862 0 2039700 -200.22862 -200.22862 0.040996996 -0.036624374 0.42984269 -0.27022733 -200.22862 0 2039800 -200.22862 -200.22862 0.051652999 0.058220057 0.054697271 0.04204167 -200.22862 0 2039900 -200.22862 -200.22862 0.0053346237 0.016611256 -0.007106513 0.0064991284 -200.22862 0 2040000 -200.22862 -200.22862 0.0035294267 -0.0013247353 -0.00090529109 0.012818307 -200.22862 0 2040075 -200.22862 -200.22862 -4.6818465e-05 -4.6920784e-05 -4.8113438e-05 -4.5421172e-05 -200.22862 0 Loop time of 7.80781 on 1 procs for 708 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.226652726 -200.228618076 -200.228618076 Force two-norm initial, final = 0.532135 1.01026e-06 Force max component initial, final = 0.483195 2.23412e-07 Final line search alpha, max atom move = 0.5 1.11706e-07 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9948 | 6.9948 | 6.9948 | 0.0 | 89.59 Neigh | 0.36258 | 0.36258 | 0.36258 | 0.0 | 4.64 Comm | 0.14064 | 0.14064 | 0.14064 | 0.0 | 1.80 Output | 0.00039458 | 0.00039458 | 0.00039458 | 0.0 | 0.01 Modify | 0.0014713 | 0.0014713 | 0.0014713 | 0.0 | 0.02 Other | | 0.3079 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74918 ave 74918 max 74918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74918 Ave neighs/atom = 645.845 Neighbor list builds = 134 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2040075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2040075 -200.29505 -200.29505 -22.964329 51.091827 8.9004735 -128.88529 -200.29505 0 2040100 -200.29717 -200.29717 10.584361 -12.697114 22.967947 21.48225 -200.29717 0 2040200 -200.29734 -200.29734 0.75022808 1.7679413 2.4913579 -2.0086149 -200.29734 0 2040300 -200.29738 -200.29738 -1.5628165 -1.7673565 -1.7144979 -1.2065949 -200.29738 0 2040400 -200.29739 -200.29739 1.0913362 1.216767 0.85610372 1.201138 -200.29739 0 2040500 -200.2974 -200.2974 -0.3802482 -0.43897144 -0.19207256 -0.50970062 -200.2974 0 2040600 -200.2974 -200.2974 -0.18467623 -0.44835014 -0.14734954 0.041670985 -200.2974 0 2040700 -200.2974 -200.2974 -0.25578428 -0.040611293 -0.31565583 -0.4110857 -200.2974 0 2040800 -200.29741 -200.29741 -0.10908381 -0.050010678 -0.13573994 -0.14150081 -200.29741 0 2040900 -200.29741 -200.29741 -0.068336203 0.057022544 -0.11870588 -0.14332528 -200.29741 0 2041000 -200.29741 -200.29741 -0.043800362 -0.02683622 -0.085477702 -0.019087165 -200.29741 0 2041100 -200.29741 -200.29741 0.038286073 0.064560496 0.02050277 0.029794953 -200.29741 0 2041200 -200.29741 -200.29741 5.9142256e-05 -3.1018746e-05 2.1436591e-05 0.00018700892 -200.29741 0 2041300 -200.29741 -200.29741 -0.00015428295 0.00013876203 -0.0001039885 -0.00049762237 -200.29741 0 2041400 -200.29741 -200.29741 6.6020186e-07 1.3492458e-06 7.5299973e-07 -1.2163994e-07 -200.29741 0 2041500 -200.29741 -200.29741 1.3571254e-08 2.3619449e-08 6.3050136e-10 1.6463813e-08 -200.29741 0 2041586 -200.29741 -200.29741 -1.9269162e-09 -3.1733606e-09 2.4313524e-09 -5.0387403e-09 -200.29741 0 Loop time of 16.7807 on 1 procs for 1511 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.295054306 -200.297407138 -200.297407138 Force two-norm initial, final = 0.571887 2.62924e-11 Force max component initial, final = 0.522644 2.04368e-11 Final line search alpha, max atom move = 1 2.04368e-11 Iterations, force evaluations = 1511 3022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.823 | 14.823 | 14.823 | 0.0 | 88.33 Neigh | 0.98792 | 0.98792 | 0.98792 | 0.0 | 5.89 Comm | 0.31384 | 0.31384 | 0.31384 | 0.0 | 1.87 Output | 0.00092149 | 0.00092149 | 0.00092149 | 0.0 | 0.01 Modify | 0.0030611 | 0.0030611 | 0.0030611 | 0.0 | 0.02 Other | | 0.6524 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74962 ave 74962 max 74962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74962 Ave neighs/atom = 646.224 Neighbor list builds = 346 Dangerous builds = 228 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2041586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2041586 -200.36687 -200.36687 -23.672666 49.500105 12.182909 -132.70101 -200.36687 0 2041600 -200.36887 -200.36887 4.1547701 4.5593945 1.9864787 5.9184371 -200.36887 0 2041700 -200.36943 -200.36943 -7.3260722 -8.1195996 -7.9017002 -5.956917 -200.36943 0 2041800 -200.36944 -200.36944 -0.020815268 0.0059360608 -0.0044407282 -0.063941137 -200.36944 0 2041900 -200.36944 -200.36944 -0.044736912 -0.073266379 -0.047572702 -0.013371655 -200.36944 0 2042000 -200.36944 -200.36944 -0.0010278909 0.0090919006 0.0049078315 -0.017083405 -200.36944 0 2042100 -200.36944 -200.36944 -5.7076027e-05 -7.7652698e-05 -9.7997432e-05 4.4220489e-06 -200.36944 0 2042200 -200.36944 -200.36944 2.8099815e-08 7.6849831e-08 -3.7778593e-07 3.8523555e-07 -200.36944 0 2042300 -200.36944 -200.36944 -1.0126282e-10 -5.4073786e-09 1.9466682e-10 4.9089233e-09 -200.36944 0 2042400 -200.36944 -200.36944 -4.1252705e-09 -3.6094205e-09 -3.7314098e-09 -5.0349811e-09 -200.36944 0 2042500 -200.36944 -200.36944 -3.9609392e-09 -7.599241e-09 -9.9261994e-10 -3.2909566e-09 -200.36944 0 2042590 -200.36944 -200.36944 2.6855395e-10 8.3945654e-11 4.8319662e-10 2.3851958e-10 -200.36944 0 Loop time of 10.724 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 = -200.366865976 -200.369442162 -200.369442162 Force two-norm initial, final = 0.585329 2.47055e-12 Force max component initial, final = 0.537982 1.95853e-12 Final line search alpha, max atom move = 1 1.95853e-12 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7425 | 9.7425 | 9.7425 | 0.0 | 90.85 Neigh | 0.3273 | 0.3273 | 0.3273 | 0.0 | 3.05 Comm | 0.1671 | 0.1671 | 0.1671 | 0.0 | 1.56 Output | 0.00059199 | 0.00059199 | 0.00059199 | 0.0 | 0.01 Modify | 0.002032 | 0.002032 | 0.002032 | 0.0 | 0.02 Other | | 0.4845 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74822 ave 74822 max 74822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74822 Ave neighs/atom = 645.017 Neighbor list builds = 98 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2042590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2042590 -200.43886 -200.43886 -23.508943 44.047472 16.054586 -130.62889 -200.43886 0 2042600 -200.44056 -200.44056 15.608649 36.232709 -26.613699 37.206936 -200.44056 0 2042700 -200.44134 -200.44134 0.54347712 2.0910176 1.2737511 -1.7343373 -200.44134 0 2042800 -200.44141 -200.44141 -1.0372623 -1.1115291 -0.39170305 -1.6085547 -200.44141 0 2042900 -200.44143 -200.44143 -0.17707587 -1.1377541 -0.18658043 0.79310694 -200.44143 0 2043000 -200.44143 -200.44143 0.075871932 0.030087847 0.13204198 0.065485966 -200.44143 0 2043100 -200.44143 -200.44143 -0.096198569 -0.0072423733 -0.19492378 -0.086429551 -200.44143 0 2043200 -200.44143 -200.44143 0.0033645581 0.0019224063 0.0055049949 0.0026662732 -200.44143 0 2043300 -200.44143 -200.44143 -0.016103208 -0.0094190658 -0.0086913765 -0.03019918 -200.44143 0 2043400 -200.44143 -200.44143 0.00049739725 0.00076553053 0.0001753843 0.00055127691 -200.44143 0 2043500 -200.44143 -200.44143 -3.306851e-07 -6.986807e-07 3.9922241e-07 -6.9259702e-07 -200.44143 0 2043600 -200.44143 -200.44143 -9.3089109e-09 -1.1277227e-08 -1.0075797e-08 -6.5737085e-09 -200.44143 0 2043700 -200.44143 -200.44143 -1.7698975e-09 1.329868e-09 -5.3583428e-09 -1.2812176e-09 -200.44143 0 2043800 -200.44143 -200.44143 -3.4481527e-10 3.8964676e-11 -6.7844964e-10 -3.9496086e-10 -200.44143 0 2043810 -200.44143 -200.44143 -2.5438975e-10 -6.8899833e-10 1.1599174e-10 -1.9016265e-10 -200.44143 0 Loop time of 13.4768 on 1 procs for 1220 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.438857824 -200.441431848 -200.441431848 Force two-norm initial, final = 0.571642 4.66131e-12 Force max component initial, final = 0.529447 2.79112e-12 Final line search alpha, max atom move = 1 2.79112e-12 Iterations, force evaluations = 1220 2440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.994 | 11.994 | 11.994 | 0.0 | 89.00 Neigh | 0.73955 | 0.73955 | 0.73955 | 0.0 | 5.49 Comm | 0.24416 | 0.24416 | 0.24416 | 0.0 | 1.81 Output | 0.00076008 | 0.00076008 | 0.00076008 | 0.0 | 0.01 Modify | 0.002466 | 0.002466 | 0.002466 | 0.0 | 0.02 Other | | 0.4957 | | | 3.68 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: 74866 ave 74866 max 74866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74866 Ave neighs/atom = 645.397 Neighbor list builds = 271 Dangerous builds = 195 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2043810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2043810 -200.50727 -200.50727 -22.222945 35.148971 20.593811 -122.41162 -200.50727 0 2043900 -200.5095 -200.5095 1.1485001 -0.98061812 3.2382941 1.1878244 -200.5095 0 2044000 -200.50958 -200.50958 -0.069214279 -0.63000081 0.032048355 0.39030962 -200.50958 0 2044100 -200.50958 -200.50958 0.1979802 0.27447042 0.18833454 0.13113565 -200.50958 0 2044200 -200.50958 -200.50958 -0.0082676246 -0.0073678618 -0.0093391465 -0.0080958654 -200.50958 0 2044300 -200.50958 -200.50958 -0.0013448894 -0.0025851286 -0.00065832776 -0.00079121174 -200.50958 0 2044400 -200.50958 -200.50958 -0.00012170246 -0.00010566635 -0.00030050473 4.1063696e-05 -200.50958 0 2044500 -200.50958 -200.50958 -1.4775709e-05 -1.9708729e-05 -2.1158267e-05 -3.4601309e-06 -200.50958 0 2044516 -200.50958 -200.50958 -1.2059765e-08 5.53732e-08 -6.8540523e-08 -2.3011972e-08 -200.50958 0 Loop time of 7.68349 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.507268624 -200.509584877 -200.509584877 Force two-norm initial, final = 0.531513 1.58842e-08 Force max component initial, final = 0.496022 3.74408e-09 Final line search alpha, max atom move = 0.5 1.87204e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9176 | 6.9176 | 6.9176 | 0.0 | 90.03 Neigh | 0.29879 | 0.29879 | 0.29879 | 0.0 | 3.89 Comm | 0.14603 | 0.14603 | 0.14603 | 0.0 | 1.90 Output | 0.00039768 | 0.00039768 | 0.00039768 | 0.0 | 0.01 Modify | 0.0014377 | 0.0014377 | 0.0014377 | 0.0 | 0.02 Other | | 0.3193 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74874 ave 74874 max 74874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74874 Ave neighs/atom = 645.466 Neighbor list builds = 118 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2044516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2044516 -200.56808 -200.56808 -19.539731 22.495989 25.876465 -106.99165 -200.56808 0 2044600 -200.56984 -200.56984 1.8315135 4.706718 -0.13407157 0.92189416 -200.56984 0 2044700 -200.56988 -200.56988 0.51379337 0.032550859 1.203179 0.3056503 -200.56988 0 2044800 -200.56989 -200.56989 0.35385637 0.30285124 1.3450372 -0.58631936 -200.56989 0 2044900 -200.5699 -200.5699 0.52414431 0.3380639 0.5708981 0.66347094 -200.5699 0 2045000 -200.5699 -200.5699 -0.10274722 -0.29355455 -0.2654476 0.25076049 -200.5699 0 2045100 -200.5699 -200.5699 -0.25193768 -0.46283627 -0.048921881 -0.24405489 -200.5699 0 2045200 -200.5699 -200.5699 -0.10483706 0.022309736 -0.15943629 -0.17738463 -200.5699 0 2045300 -200.5699 -200.5699 0.010225116 -0.036048886 0.006756579 0.059967655 -200.5699 0 2045400 -200.5699 -200.5699 0.0066921043 -0.025514557 0.0098217279 0.035769142 -200.5699 0 2045500 -200.5699 -200.5699 0.013798277 0.015428582 0.029393558 -0.0034273074 -200.5699 0 2045600 -200.5699 -200.5699 -0.00033843619 0.0005211402 -0.00079457422 -0.00074187455 -200.5699 0 2045700 -200.5699 -200.5699 3.6375884e-07 -4.084576e-06 -3.9958336e-06 9.1716861e-06 -200.5699 0 2045800 -200.5699 -200.5699 6.6592926e-07 6.9228541e-07 1.3342889e-06 -2.8786501e-08 -200.5699 0 2045836 -200.5699 -200.5699 -8.965614e-10 6.4076709e-09 -1.4750587e-09 -7.6222964e-09 -200.5699 0 Loop time of 14.0831 on 1 procs for 1320 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.568080322 -200.569898545 -200.569898545 Force two-norm initial, final = 0.463006 7.07493e-11 Force max component initial, final = 0.433442 3.08866e-11 Final line search alpha, max atom move = 1 3.08866e-11 Iterations, force evaluations = 1320 2640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.975 | 12.975 | 12.975 | 0.0 | 92.14 Neigh | 0.33385 | 0.33385 | 0.33385 | 0.0 | 2.37 Comm | 0.25305 | 0.25305 | 0.25305 | 0.0 | 1.80 Output | 0.00075459 | 0.00075459 | 0.00075459 | 0.0 | 0.01 Modify | 0.0027769 | 0.0027769 | 0.0027769 | 0.0 | 0.02 Other | | 0.5172 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74866 ave 74866 max 74866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74866 Ave neighs/atom = 645.397 Neighbor list builds = 115 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 : 2045836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2045836 -200.61744 -200.61744 -15.501861 7.1739629 31.834878 -85.514425 -200.61744 0 2045900 -200.61856 -200.61856 -3.4913885 -4.7164943 4.5566039 -10.314275 -200.61856 0 2046000 -200.61862 -200.61862 -1.2126776 -2.2388205 -0.24841903 -1.1507933 -200.61862 0 2046100 -200.61863 -200.61863 -0.1474745 -0.54991911 0.35763052 -0.25013491 -200.61863 0 2046200 -200.61863 -200.61863 -1.1148782 -1.8544784 0.24650118 -1.7366575 -200.61863 0 2046300 -200.61864 -200.61864 0.0035344406 0.015989983 -0.015852429 0.010465768 -200.61864 0 2046400 -200.61864 -200.61864 -0.010012241 0.0036603603 -0.0057773626 -0.02791972 -200.61864 0 2046500 -200.61864 -200.61864 8.3763214e-05 4.8934761e-05 0.00013282647 6.9528407e-05 -200.61864 0 2046542 -200.61864 -200.61864 7.183478e-09 -9.9347296e-07 4.4863598e-08 9.7015979e-07 -200.61864 0 Loop time of 7.69027 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.617436237 -200.618635444 -200.618635444 Force two-norm initial, final = 0.377042 6.74409e-08 Force max component initial, final = 0.346369 1.73617e-08 Final line search alpha, max atom move = 0.5 8.68086e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.855 | 6.855 | 6.855 | 0.0 | 89.14 Neigh | 0.40953 | 0.40953 | 0.40953 | 0.0 | 5.33 Comm | 0.12132 | 0.12132 | 0.12132 | 0.0 | 1.58 Output | 0.00039649 | 0.00039649 | 0.00039649 | 0.0 | 0.01 Modify | 0.0014172 | 0.0014172 | 0.0014172 | 0.0 | 0.02 Other | | 0.3026 | | | 3.93 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: 74890 ave 74890 max 74890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74890 Ave neighs/atom = 645.603 Neighbor list builds = 116 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2046542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2046542 -200.65231 -200.65231 -10.806905 -9.8881143 37.125049 -59.657648 -200.65231 0 2046600 -200.65289 -200.65289 -1.0762184 -0.08024867 -1.026013 -2.1223936 -200.65289 0 2046700 -200.65292 -200.65292 -0.21478563 0.41652338 0.057649408 -1.1185297 -200.65292 0 2046800 -200.65292 -200.65292 -0.31022819 -0.2951198 -0.075319354 -0.56024541 -200.65292 0 2046900 -200.65292 -200.65292 -0.072409588 -0.029548917 -0.086073454 -0.10160639 -200.65292 0 2047000 -200.65292 -200.65292 -0.0032154745 -0.01270492 -0.028087697 0.031146194 -200.65292 0 2047100 -200.65292 -200.65292 -5.3094738e-05 0.00026082691 -0.00015330632 -0.0002668048 -200.65292 0 2047200 -200.65292 -200.65292 6.1069443e-07 7.2807439e-07 7.2985144e-07 3.7415747e-07 -200.65292 0 2047300 -200.65292 -200.65292 1.8767934e-08 -1.0719847e-07 4.5270576e-07 -2.8920349e-07 -200.65292 0 2047400 -200.65292 -200.65292 8.2144816e-09 8.2737843e-09 5.3033715e-09 1.1066289e-08 -200.65292 0 2047500 -200.65292 -200.65292 -3.4528428e-10 -1.1246937e-09 -1.3780903e-09 1.4669312e-09 -200.65292 0 2047518 -200.65292 -200.65292 -2.0433735e-10 3.9077462e-10 -4.4110706e-10 -5.6267961e-10 -200.65292 0 Loop time of 10.3873 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 = -200.652311944 -200.65292119 -200.65292119 Force two-norm initial, final = 0.291456 3.92582e-12 Force max component initial, final = 0.241603 2.27909e-12 Final line search alpha, max atom move = 1 2.27909e-12 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4557 | 9.4557 | 9.4557 | 0.0 | 91.03 Neigh | 0.29063 | 0.29063 | 0.29063 | 0.0 | 2.80 Comm | 0.19529 | 0.19529 | 0.19529 | 0.0 | 1.88 Output | 0.00061536 | 0.00061536 | 0.00061536 | 0.0 | 0.01 Modify | 0.0019884 | 0.0019884 | 0.0019884 | 0.0 | 0.02 Other | | 0.4431 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74910 ave 74910 max 74910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74910 Ave neighs/atom = 645.776 Neighbor list builds = 88 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2047518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2047518 -200.67113 -200.67113 -5.9133932 -27.33039 41.394152 -31.803942 -200.67113 0 2047600 -200.67134 -200.67134 -0.13608585 -0.51229189 -0.093652073 0.19768641 -200.67134 0 2047700 -200.67134 -200.67134 -0.21649406 -0.26944674 -0.28223316 -0.097802273 -200.67134 0 2047800 -200.67134 -200.67134 0.043962762 0.31283683 -0.027302145 -0.1536464 -200.67134 0 2047900 -200.67134 -200.67134 0.090880476 0.1429035 -0.10196843 0.23170636 -200.67134 0 2048000 -200.67134 -200.67134 -0.0093057348 -0.0091333019 -0.0030616133 -0.015722289 -200.67134 0 2048100 -200.67134 -200.67134 0.0015198439 0.0027752083 0.0014562943 0.0003280291 -200.67134 0 2048150 -200.67134 -200.67134 0.001454242 0.0022381412 0.00074354782 0.0013810368 -200.67134 0 Loop time of 6.66206 on 1 procs for 632 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.671131956 -200.671338419 -200.671338419 Force two-norm initial, final = 0.240091 1.11318e-05 Force max component initial, final = 0.167623 9.06422e-06 Final line search alpha, max atom move = 1 9.06422e-06 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2543 | 6.2543 | 6.2543 | 0.0 | 93.88 Neigh | 0.092823 | 0.092823 | 0.092823 | 0.0 | 1.39 Comm | 0.10394 | 0.10394 | 0.10394 | 0.0 | 1.56 Output | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.01 Modify | 0.0012932 | 0.0012932 | 0.0012932 | 0.0 | 0.02 Other | | 0.2094 | | | 3.14 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: 74902 ave 74902 max 74902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74902 Ave neighs/atom = 645.707 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 : 2048150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2048150 -200.67415 -200.67415 -0.74278846 -42.406182 44.70268 -4.5248634 -200.67415 0 2048200 -200.67421 -200.67421 0.1297432 0.020561267 -0.13839843 0.50706676 -200.67421 0 2048300 -200.67421 -200.67421 0.21558594 0.32259176 0.094508331 0.22965771 -200.67421 0 2048400 -200.67421 -200.67421 -0.05896727 -0.26109592 -0.033124024 0.11731814 -200.67421 0 2048500 -200.67421 -200.67421 0.0089882077 0.0046296172 0.0065846001 0.015750406 -200.67421 0 2048600 -200.67421 -200.67421 4.1435751e-05 0.00077482735 0.00062283486 -0.001273355 -200.67421 0 2048700 -200.67421 -200.67421 9.1651623e-07 1.5769259e-05 -9.5031756e-06 -3.5165351e-06 -200.67421 0 2048800 -200.67421 -200.67421 -4.851042e-08 -6.530182e-08 -1.8514271e-08 -6.1715168e-08 -200.67421 0 2048900 -200.67421 -200.67421 -1.504585e-08 -2.1026967e-08 -2.2628084e-09 -2.1847775e-08 -200.67421 0 2049000 -200.67421 -200.67421 -2.7038317e-10 -7.6191269e-10 4.9351716e-10 -5.4275397e-10 -200.67421 0 2049095 -200.67421 -200.67421 1.6174163e-09 2.6103338e-09 -1.1843762e-09 3.4262914e-09 -200.67421 0 Loop time of 9.84408 on 1 procs for 945 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.674149804 -200.674210141 -200.674210141 Force two-norm initial, final = 0.250272 1.83353e-11 Force max component initial, final = 0.181011 1.38739e-11 Final line search alpha, max atom move = 1 1.38739e-11 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2801 | 9.2801 | 9.2801 | 0.0 | 94.27 Neigh | 0.059238 | 0.059238 | 0.059238 | 0.0 | 0.60 Comm | 0.10933 | 0.10933 | 0.10933 | 0.0 | 1.11 Output | 0.00052547 | 0.00052547 | 0.00052547 | 0.0 | 0.01 Modify | 0.0019197 | 0.0019197 | 0.0019197 | 0.0 | 0.02 Other | | 0.3929 | | | 3.99 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: 74818 ave 74818 max 74818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74818 Ave neighs/atom = 644.983 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 : 2049095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2049095 -200.66338 -200.66338 3.2814885 -55.307782 45.936871 19.215376 -200.66338 0 2049100 -200.66347 -200.66347 -13.414637 -8.1325381 -0.14926978 -31.962102 -200.66347 0 2049200 -200.66351 -200.66351 -0.28328839 -0.60237064 -0.088013347 -0.15948117 -200.66351 0 2049300 -200.66351 -200.66351 0.23573699 0.2790655 0.11968714 0.30845835 -200.66351 0 2049400 -200.66351 -200.66351 0.032119872 0.10558586 -0.021579305 0.01235306 -200.66351 0 2049500 -200.66351 -200.66351 -0.023701063 -0.071354249 0.060718405 -0.060467346 -200.66351 0 2049600 -200.66351 -200.66351 -0.0087238248 0.01470612 -0.016953228 -0.023924367 -200.66351 0 2049700 -200.66351 -200.66351 0.0083354481 0.017552972 0.017871129 -0.010417757 -200.66351 0 2049800 -200.66351 -200.66351 -0.0029193386 -0.0024106567 -0.0022795741 -0.004067785 -200.66351 0 2049900 -200.66351 -200.66351 -0.00097554184 -0.0011557206 -0.00071254188 -0.0010583631 -200.66351 0 2050000 -200.66351 -200.66351 -0.0003346287 -0.0003924983 -0.0012023361 0.00059094826 -200.66351 0 2050100 -200.66351 -200.66351 0.00074705191 0.00018750834 0.0011649417 0.00088870568 -200.66351 0 2050200 -200.66351 -200.66351 -6.4733413e-09 -8.0337508e-07 -7.4682341e-07 1.5307785e-06 -200.66351 0 2050300 -200.66351 -200.66351 2.0936936e-06 3.790914e-06 3.5966399e-06 -1.106473e-06 -200.66351 0 2050400 -200.66351 -200.66351 1.3960411e-07 4.8572708e-07 1.4183387e-07 -2.0874863e-07 -200.66351 0 2050500 -200.66351 -200.66351 1.1632153e-08 -1.1493947e-07 9.5243197e-08 5.4592737e-08 -200.66351 0 2050600 -200.66351 -200.66351 2.0802763e-09 1.8845075e-09 1.9482894e-09 2.4080321e-09 -200.66351 0 2050700 -200.66351 -200.66351 6.9502762e-10 1.8493796e-10 1.3379102e-09 5.6223469e-10 -200.66351 0 2050704 -200.66351 -200.66351 1.4755142e-10 -1.9616662e-10 4.9602843e-11 5.8921802e-10 -200.66351 0 Loop time of 16.8015 on 1 procs for 1609 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.66337822 -200.663511313 -200.663511313 Force two-norm initial, final = 0.301792 3.04971e-12 Force max component initial, final = 0.223952 2.38573e-12 Final line search alpha, max atom move = 1 2.38573e-12 Iterations, force evaluations = 1609 3216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.805 | 15.805 | 15.805 | 0.0 | 94.07 Neigh | 0.068669 | 0.068669 | 0.068669 | 0.0 | 0.41 Comm | 0.23873 | 0.23873 | 0.23873 | 0.0 | 1.42 Output | 0.0010307 | 0.0010307 | 0.0010307 | 0.0 | 0.01 Modify | 0.0033298 | 0.0033298 | 0.0033298 | 0.0 | 0.02 Other | | 0.6851 | | | 4.08 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: 74806 ave 74806 max 74806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74806 Ave neighs/atom = 644.879 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 : 2050704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2050704 -200.6421 -200.6421 6.9245593 -62.887653 45.683657 37.977673 -200.6421 0 2050800 -200.6424 -200.6424 -0.3353149 -1.7553006 0.23065972 0.51869617 -200.6424 0 2050900 -200.64241 -200.64241 -0.065690988 0.17764898 -0.84111812 0.46639618 -200.64241 0 2051000 -200.64241 -200.64241 0.028243636 0.51932425 -0.3532963 -0.08129704 -200.64241 0 2051100 -200.64241 -200.64241 0.19660096 0.31300892 0.050072168 0.2267218 -200.64241 0 2051200 -200.64241 -200.64241 0.0061092765 -0.02398461 0.077681703 -0.035369264 -200.64241 0 2051300 -200.64241 -200.64241 -0.0033034571 0.015873143 0.007643172 -0.033426687 -200.64241 0 2051400 -200.64241 -200.64241 0.0044382686 0.010731308 -0.017129923 0.019713421 -200.64241 0 2051500 -200.64241 -200.64241 0.0013784964 0.0023159567 0.0011603751 0.00065915757 -200.64241 0 2051600 -200.64241 -200.64241 0.003660179 0.0065718335 -0.0071376281 0.011546332 -200.64241 0 2051700 -200.64241 -200.64241 -0.00052724435 -0.0015700173 0.0019347924 -0.0019465081 -200.64241 0 2051717 -200.64241 -200.64241 -0.00069413319 -0.00099677608 0.00074363132 -0.0018292548 -200.64241 0 Loop time of 10.616 on 1 procs for 1013 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.642103368 -200.64241291 -200.64241291 Force two-norm initial, final = 0.351679 9.44842e-06 Force max component initial, final = 0.254652 7.40652e-06 Final line search alpha, max atom move = 1 7.40652e-06 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8782 | 9.8782 | 9.8782 | 0.0 | 93.05 Neigh | 0.1119 | 0.1119 | 0.1119 | 0.0 | 1.05 Comm | 0.14545 | 0.14545 | 0.14545 | 0.0 | 1.37 Output | 0.00060368 | 0.00060368 | 0.00060368 | 0.0 | 0.01 Modify | 0.002059 | 0.002059 | 0.002059 | 0.0 | 0.02 Other | | 0.4778 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74758 ave 74758 max 74758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74758 Ave neighs/atom = 644.466 Neighbor list builds = 46 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2051717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2051717 -200.66702 -200.66702 -7.9165976 1.7894183 17.434167 -42.973378 -200.66702 0 2051800 -200.66731 -200.66731 0.70826527 -0.72352502 1.0967754 1.7515455 -200.66731 0 2051900 -200.66733 -200.66733 0.2543269 -0.057236942 0.95560588 -0.13538824 -200.66733 0 2052000 -200.66733 -200.66733 -0.12893552 0.15641126 0.11158831 -0.65480612 -200.66733 0 2052100 -200.66733 -200.66733 0.0020620364 0.0051091112 0.076221729 -0.075144731 -200.66733 0 2052200 -200.66734 -200.66734 0.035991196 -0.017169891 0.078806495 0.046336984 -200.66734 0 2052300 -200.66734 -200.66734 -0.0065733331 0.060646227 -0.017280865 -0.063085361 -200.66734 0 2052400 -200.66734 -200.66734 -0.0042511776 -0.0098318889 -0.016429808 0.013508164 -200.66734 0 2052500 -200.66734 -200.66734 -0.00018449273 0.00041875018 -9.4071292e-05 -0.00087815708 -200.66734 0 2052600 -200.66734 -200.66734 -1.3210606e-06 4.3588745e-06 4.4980461e-06 -1.2820102e-05 -200.66734 0 2052700 -200.66734 -200.66734 9.2253717e-07 1.3994524e-06 1.3062429e-06 6.1916162e-08 -200.66734 0 2052791 -200.66734 -200.66734 1.1866568e-08 7.8680103e-10 1.8006928e-08 1.6805975e-08 -200.66734 0 Loop time of 11.6345 on 1 procs for 1074 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.667020637 -200.66733512 -200.66733512 Force two-norm initial, final = 0.191203 1.00315e-10 Force max component initial, final = 0.174022 7.29065e-11 Final line search alpha, max atom move = 1 7.29065e-11 Iterations, force evaluations = 1074 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.536 | 10.536 | 10.536 | 0.0 | 90.56 Neigh | 0.45125 | 0.45125 | 0.45125 | 0.0 | 3.88 Comm | 0.19814 | 0.19814 | 0.19814 | 0.0 | 1.70 Output | 0.00058436 | 0.00058436 | 0.00058436 | 0.0 | 0.01 Modify | 0.0021443 | 0.0021443 | 0.0021443 | 0.0 | 0.02 Other | | 0.4459 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74574 ave 74574 max 74574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74574 Ave neighs/atom = 642.879 Neighbor list builds = 156 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2052791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2052791 -200.64265 -200.64265 8.0957062 -66.796929 47.394002 43.690045 -200.64265 0 2052800 -200.64293 -200.64293 -12.766155 -26.912579 -0.06818887 -11.317698 -200.64293 0 2052900 -200.64303 -200.64303 1.031472 0.4732234 1.7162937 0.90489876 -200.64303 0 2053000 -200.64303 -200.64303 0.18319142 -0.80133247 0.29810304 1.0528037 -200.64303 0 2053100 -200.64303 -200.64303 0.071198486 0.08491034 0.020770333 0.10791479 -200.64303 0 2053200 -200.64303 -200.64303 0.05854274 0.12220639 0.039531151 0.013890682 -200.64303 0 2053300 -200.64303 -200.64303 0.0033327451 0.025131815 0.02847589 -0.04360947 -200.64303 0 2053400 -200.64303 -200.64303 -0.026800953 -0.04825942 -0.047388439 0.015244999 -200.64303 0 2053500 -200.64303 -200.64303 0.046583048 0.028492588 -0.063802037 0.17505859 -200.64303 0 2053600 -200.64303 -200.64303 -0.0054813825 0.0077200911 0.012466228 -0.036630467 -200.64303 0 2053700 -200.64303 -200.64303 0.00011201685 0.00015265971 0.00022593287 -4.2542036e-05 -200.64303 0 2053800 -200.64303 -200.64303 3.1993608e-05 3.7815049e-05 2.7744503e-05 3.0421274e-05 -200.64303 0 2053900 -200.64303 -200.64303 -7.7563513e-06 -1.5001271e-05 -6.4306964e-06 -1.8370863e-06 -200.64303 0 2054000 -200.64303 -200.64303 -4.1151489e-06 6.7620604e-06 -5.1472652e-06 -1.3960242e-05 -200.64303 0 2054100 -200.64303 -200.64303 6.9438405e-06 5.7561245e-06 1.6440153e-05 -1.3647556e-06 -200.64303 0 2054200 -200.64303 -200.64303 6.2064033e-07 -6.9320539e-07 -1.3119547e-07 2.6863219e-06 -200.64303 0 2054270 -200.64303 -200.64303 -2.1358054e-06 -2.0399575e-06 -3.116019e-06 -1.2514395e-06 -200.64303 0 Loop time of 15.5735 on 1 procs for 1479 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.642649066 -200.643034176 -200.643034176 Force two-norm initial, final = 0.377543 1.60531e-08 Force max component initial, final = 0.270477 1.26147e-08 Final line search alpha, max atom move = 1 1.26147e-08 Iterations, force evaluations = 1479 2956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.422 | 14.422 | 14.422 | 0.0 | 92.60 Neigh | 0.19838 | 0.19838 | 0.19838 | 0.0 | 1.27 Comm | 0.26183 | 0.26183 | 0.26183 | 0.0 | 1.68 Output | 0.00086546 | 0.00086546 | 0.00086546 | 0.0 | 0.01 Modify | 0.0030088 | 0.0030088 | 0.0030088 | 0.0 | 0.02 Other | | 0.6878 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74406 ave 74406 max 74406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74406 Ave neighs/atom = 641.431 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 : 2054270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2054270 -200.61475 -200.61475 9.3034667 -65.127341 42.909179 50.128562 -200.61475 0 2054300 -200.61517 -200.61517 -1.9495164 -0.12968432 -3.3806688 -2.3381961 -200.61517 0 2054400 -200.61521 -200.61521 -0.052164866 -0.10168032 -0.4442949 0.38948063 -200.61521 0 2054500 -200.61521 -200.61521 -0.043641361 -0.1004213 -0.063600728 0.033097944 -200.61521 0 2054600 -200.61521 -200.61521 0.23486481 0.1872782 0.22332963 0.29398661 -200.61521 0 2054700 -200.61521 -200.61521 0.021265925 0.053080401 -0.05697164 0.067689014 -200.61521 0 2054800 -200.61521 -200.61521 0.062008554 0.07934245 0.013362256 0.093320954 -200.61521 0 2054900 -200.61521 -200.61521 0.013434739 0.003521247 0.014541421 0.022241547 -200.61521 0 2055000 -200.61521 -200.61521 0.0054501075 0.0065461699 0.009017642 0.00078651052 -200.61521 0 2055100 -200.61521 -200.61521 -0.0013894318 -0.00040888377 0.0012320784 -0.0049914899 -200.61521 0 2055200 -200.61521 -200.61521 -0.00014721408 -6.4983739e-05 -2.6017678e-05 -0.00035064081 -200.61521 0 2055300 -200.61521 -200.61521 -0.00071038503 -0.00056348799 -0.0001534384 -0.0014142287 -200.61521 0 2055399 -200.61521 -200.61521 -4.3613829e-07 -3.9327255e-07 -1.7823031e-07 -7.3691202e-07 -200.61521 0 Loop time of 11.9225 on 1 procs for 1129 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.614748367 -200.615211887 -200.615211887 Force two-norm initial, final = 0.377616 6.09966e-08 Force max component initial, final = 0.263735 1.27063e-08 Final line search alpha, max atom move = 0.5 6.35313e-09 Iterations, force evaluations = 1129 2258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.082 | 11.082 | 11.082 | 0.0 | 92.95 Neigh | 0.17733 | 0.17733 | 0.17733 | 0.0 | 1.49 Comm | 0.17747 | 0.17747 | 0.17747 | 0.0 | 1.49 Output | 0.00063872 | 0.00063872 | 0.00063872 | 0.0 | 0.01 Modify | 0.0023379 | 0.0023379 | 0.0023379 | 0.0 | 0.02 Other | | 0.4825 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74182 ave 74182 max 74182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74182 Ave neighs/atom = 639.5 Neighbor list builds = 72 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 : 2055399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2055399 -200.58694 -200.58694 9.2891978 -58.936746 36.790635 50.013705 -200.58694 0 2055400 -200.58702 -200.58702 -10.670248 -13.520298 0.8633721 -19.353817 -200.58702 0 2055500 -200.58737 -200.58737 0.042005026 2.0214784 -1.6144999 -0.28096346 -200.58737 0 2055600 -200.58738 -200.58738 0.31210788 1.3969849 -0.27358091 -0.18708041 -200.58738 0 2055700 -200.58738 -200.58738 -0.22992568 -0.40825432 0.078585837 -0.36010857 -200.58738 0 2055800 -200.58739 -200.58739 -0.20421516 -0.16652616 -0.18484464 -0.26127469 -200.58739 0 2055900 -200.58739 -200.58739 0.017060617 0.012624263 0.0073564869 0.0312011 -200.58739 0 2056000 -200.58739 -200.58739 0.0057868679 0.0011322554 0.0049387711 0.011289577 -200.58739 0 2056100 -200.58739 -200.58739 0.00025016216 0.0012013997 0.0016651128 -0.002116026 -200.58739 0 2056148 -200.58739 -200.58739 -7.8957768e-06 6.6478604e-05 3.2585512e-05 -0.00012275145 -200.58739 0 Loop time of 8.13309 on 1 procs for 749 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.586941363 -200.587385384 -200.587385384 Force two-norm initial, final = 0.349041 1.27019e-06 Force max component initial, final = 0.238683 4.97061e-07 Final line search alpha, max atom move = 0.5 2.48531e-07 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3163 | 7.3163 | 7.3163 | 0.0 | 89.96 Neigh | 0.30928 | 0.30928 | 0.30928 | 0.0 | 3.80 Comm | 0.13264 | 0.13264 | 0.13264 | 0.0 | 1.63 Output | 0.00043917 | 0.00043917 | 0.00043917 | 0.0 | 0.01 Modify | 0.001581 | 0.001581 | 0.001581 | 0.0 | 0.02 Other | | 0.3728 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74166 ave 74166 max 74166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74166 Ave neighs/atom = 639.362 Neighbor list builds = 98 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2056148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2056148 -200.56216 -200.56216 8.0526704 -50.204451 29.762357 44.600104 -200.56216 0 2056200 -200.56249 -200.56249 0.079921869 0.34976965 0.48681998 -0.59682403 -200.56249 0 2056300 -200.5625 -200.5625 0.11377364 -0.98128323 0.80440089 0.51820326 -200.5625 0 2056400 -200.5625 -200.5625 -0.23875596 -0.4295905 0.24008553 -0.5267629 -200.5625 0 2056500 -200.56251 -200.56251 0.11951022 -0.30570014 0.31654635 0.34768445 -200.56251 0 2056600 -200.56251 -200.56251 0.017710581 0.045141728 0.020319945 -0.012329929 -200.56251 0 2056700 -200.56251 -200.56251 0.0028352865 0.0224066 0.027872116 -0.041772856 -200.56251 0 2056800 -200.56251 -200.56251 -0.0049696854 -0.018239402 -0.0028496459 0.0061799914 -200.56251 0 2056900 -200.56251 -200.56251 0.00038885153 0.00096122297 -0.0023698347 0.0025751663 -200.56251 0 2056964 -200.56251 -200.56251 -0.0025542263 0.0011266307 -0.0028071142 -0.0059821953 -200.56251 0 Loop time of 8.73312 on 1 procs for 816 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.562163277 -200.562507654 -200.562507654 Force two-norm initial, final = 0.299679 3.0348e-05 Force max component initial, final = 0.203333 2.42261e-05 Final line search alpha, max atom move = 1 2.42261e-05 Iterations, force evaluations = 816 1631 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0802 | 8.0802 | 8.0802 | 0.0 | 92.52 Neigh | 0.18132 | 0.18132 | 0.18132 | 0.0 | 2.08 Comm | 0.13539 | 0.13539 | 0.13539 | 0.0 | 1.55 Output | 0.00049329 | 0.00049329 | 0.00049329 | 0.0 | 0.01 Modify | 0.0017092 | 0.0017092 | 0.0017092 | 0.0 | 0.02 Other | | 0.334 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74186 ave 74186 max 74186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74186 Ave neighs/atom = 639.534 Neighbor list builds = 60 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2056964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2056964 -200.54267 -200.54267 6.7338714 -37.539886 21.996521 35.744979 -200.54267 0 2057000 -200.54286 -200.54286 -0.29374448 -0.28458841 0.29717002 -0.89381507 -200.54286 0 2057100 -200.54288 -200.54288 -0.23994294 -0.5484003 1.2223455 -1.393774 -200.54288 0 2057200 -200.54288 -200.54288 0.11352788 0.2148247 0.092950278 0.032808667 -200.54288 0 2057300 -200.54288 -200.54288 0.041454776 0.019324105 -0.029888516 0.13492874 -200.54288 0 2057400 -200.54288 -200.54288 -0.05884744 0.034183142 -0.061664456 -0.14906101 -200.54288 0 2057500 -200.54288 -200.54288 0.018915562 0.024834455 0.020301223 0.011611009 -200.54288 0 2057600 -200.54288 -200.54288 -0.00019893334 -0.0028377731 0.003901686 -0.0016607129 -200.54288 0 2057676 -200.54288 -200.54288 -0.00017898379 -0.0001432673 -0.00017195264 -0.00022173143 -200.54288 0 Loop time of 7.6406 on 1 procs for 712 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.542666216 -200.542879147 -200.542879147 Force two-norm initial, final = 0.229856 3.13476e-06 Force max component initial, final = 0.152051 9.23184e-07 Final line search alpha, max atom move = 0.5 4.61592e-07 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0468 | 7.0468 | 7.0468 | 0.0 | 92.23 Neigh | 0.14421 | 0.14421 | 0.14421 | 0.0 | 1.89 Comm | 0.13313 | 0.13313 | 0.13313 | 0.0 | 1.74 Output | 0.0004046 | 0.0004046 | 0.0004046 | 0.0 | 0.01 Modify | 0.0014765 | 0.0014765 | 0.0014765 | 0.0 | 0.02 Other | | 0.3146 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74154 ave 74154 max 74154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74154 Ave neighs/atom = 639.259 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 : 2057676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2057676 -200.53004 -200.53004 4.5302909 -23.511553 13.54952 23.552905 -200.53004 0 2057700 -200.53012 -200.53012 -0.38968941 -0.14465426 -0.046601074 -0.9778129 -200.53012 0 2057800 -200.53013 -200.53013 -0.092731933 -0.04836429 -0.08536194 -0.14446957 -200.53013 0 2057900 -200.53013 -200.53013 0.15723947 0.21117299 0.34317415 -0.082628742 -200.53013 0 2058000 -200.53013 -200.53013 0.11492831 0.19462545 0.091025315 0.059134149 -200.53013 0 2058100 -200.53013 -200.53013 0.032499577 0.072026609 0.018678206 0.0067939157 -200.53013 0 2058200 -200.53013 -200.53013 0.0042284852 0.0137531 0.011636822 -0.012704467 -200.53013 0 2058241 -200.53013 -200.53013 -1.4660154e-05 -0.0018436357 -0.0010741465 0.0028738017 -200.53013 0 Loop time of 5.94912 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 = -200.530036699 -200.530127732 -200.530127732 Force two-norm initial, final = 0.146744 1.92193e-05 Force max component initial, final = 0.0954043 1.16402e-05 Final line search alpha, max atom move = 1 1.16402e-05 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5677 | 5.5677 | 5.5677 | 0.0 | 93.59 Neigh | 0.078795 | 0.078795 | 0.078795 | 0.0 | 1.32 Comm | 0.086992 | 0.086992 | 0.086992 | 0.0 | 1.46 Output | 0.00034595 | 0.00034595 | 0.00034595 | 0.0 | 0.01 Modify | 0.0011497 | 0.0011497 | 0.0011497 | 0.0 | 0.02 Other | | 0.2142 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74142 ave 74142 max 74142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74142 Ave neighs/atom = 639.155 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 : 2058241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2058241 -200.52523 -200.52523 1.4747177 -9.2264545 5.0086134 8.6419942 -200.52523 0 2058300 -200.52524 -200.52524 -0.090791421 -0.067280227 -0.082852215 -0.12224182 -200.52524 0 2058400 -200.52524 -200.52524 -0.011662825 -0.013078548 -0.041589214 0.019679286 -200.52524 0 2058500 -200.52524 -200.52524 -0.0076343192 -0.10766853 -0.026261606 0.11102718 -200.52524 0 2058600 -200.52524 -200.52524 0.0029050775 0.019908885 -0.006468938 -0.0047247142 -200.52524 0 2058700 -200.52524 -200.52524 0.0025320369 0.001944605 0.0020417806 0.0036097251 -200.52524 0 2058800 -200.52524 -200.52524 0.0033349545 -0.0016311687 -0.004340814 0.015976846 -200.52524 0 2058900 -200.52524 -200.52524 0.0010392972 0.0016743043 0.00093812634 0.00050546112 -200.52524 0 2059000 -200.52524 -200.52524 0.00041291649 0.00047638703 8.0174728e-05 0.0006821877 -200.52524 0 2059100 -200.52524 -200.52524 0.00040674282 0.00048264389 0.00047374086 0.00026384371 -200.52524 0 2059200 -200.52524 -200.52524 0.0001504906 -0.00013559096 0.00016256878 0.00042449399 -200.52524 0 2059300 -200.52524 -200.52524 4.4550635e-05 0.0029131654 0.00051187661 -0.0032913901 -200.52524 0 2059400 -200.52524 -200.52524 8.7428701e-05 0.00041513038 -0.00044331249 0.0002904682 -200.52524 0 2059500 -200.52524 -200.52524 0.00015567639 0.00017692242 3.4304818e-05 0.00025580194 -200.52524 0 2059600 -200.52524 -200.52524 2.1722396e-06 2.9635181e-05 3.6739783e-05 -5.9858245e-05 -200.52524 0 2059678 -200.52524 -200.52524 5.7863173e-06 -1.8243974e-05 -1.3919664e-05 4.9522589e-05 -200.52524 0 Loop time of 15.0143 on 1 procs for 1437 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.525229395 -200.525244864 -200.525244864 Force two-norm initial, final = 0.0556309 3.14754e-07 Force max component initial, final = 0.0373746 2.00603e-07 Final line search alpha, max atom move = 1 2.00603e-07 Iterations, force evaluations = 1437 2873 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.192 | 14.192 | 14.192 | 0.0 | 94.52 Neigh | 0.011515 | 0.011515 | 0.011515 | 0.0 | 0.08 Comm | 0.22582 | 0.22582 | 0.22582 | 0.0 | 1.50 Output | 0.00089574 | 0.00089574 | 0.00089574 | 0.0 | 0.01 Modify | 0.0029955 | 0.0029955 | 0.0029955 | 0.0 | 0.02 Other | | 0.5811 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74134 ave 74134 max 74134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74134 Ave neighs/atom = 639.086 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2059678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2059678 -200.52856 -200.52856 -0.94794352 6.1260129 -3.3708653 -5.5989781 -200.52856 0 2059700 -200.52857 -200.52857 0.00028141611 0.023625646 0.077830406 -0.1006118 -200.52857 0 2059800 -200.52857 -200.52857 0.036951705 0.027096762 0.041255214 0.042503138 -200.52857 0 2059900 -200.52857 -200.52857 -0.010595189 -0.072437164 0.0033486593 0.037302937 -200.52857 0 2060000 -200.52857 -200.52857 0.047491859 -0.0041141969 0.097252827 0.049336948 -200.52857 0 2060100 -200.52857 -200.52857 0.010377225 0.0089390172 0.022678847 -0.00048618919 -200.52857 0 2060200 -200.52857 -200.52857 0.022871828 0.038878566 -0.0027409743 0.032477891 -200.52857 0 2060300 -200.52857 -200.52857 0.0024966433 0.0040643862 0.0012588596 0.0021666843 -200.52857 0 2060389 -200.52857 -200.52857 1.1747429e-06 1.1480699e-05 9.8249126e-07 -8.9389615e-06 -200.52857 0 Loop time of 7.47572 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.528559784 -200.528567863 -200.528567863 Force two-norm initial, final = 0.0367362 1.33919e-06 Force max component initial, final = 0.0248156 2.77829e-07 Final line search alpha, max atom move = 0.5 1.38914e-07 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0386 | 7.0386 | 7.0386 | 0.0 | 94.15 Neigh | 0.031496 | 0.031496 | 0.031496 | 0.0 | 0.42 Comm | 0.12494 | 0.12494 | 0.12494 | 0.0 | 1.67 Output | 0.00043845 | 0.00043845 | 0.00043845 | 0.0 | 0.01 Modify | 0.0014534 | 0.0014534 | 0.0014534 | 0.0 | 0.02 Other | | 0.2788 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74154 ave 74154 max 74154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74154 Ave neighs/atom = 639.259 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2060389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2060389 -200.5398 -200.5398 -3.5774776 20.882404 -11.739567 -19.87527 -200.5398 0 2060400 -200.53985 -200.53985 -0.79143797 0.39180254 -2.2345059 -0.53161053 -200.53985 0 2060500 -200.53987 -200.53987 0.30228335 0.029331649 0.34009972 0.53741867 -200.53987 0 2060600 -200.53987 -200.53987 0.0045653498 0.077440012 0.0038248452 -0.067568808 -200.53987 0 2060700 -200.53987 -200.53987 0.034921412 0.046372556 0.015502288 0.042889392 -200.53987 0 2060800 -200.53987 -200.53987 8.6078015e-06 9.5851474e-05 0.00010887758 -0.00017890565 -200.53987 0 2060900 -200.53987 -200.53987 7.6627306e-08 2.1063637e-07 -3.2058276e-08 5.1303819e-08 -200.53987 0 2061000 -200.53987 -200.53987 7.8705179e-09 1.3841389e-08 2.7485835e-08 -1.771567e-08 -200.53987 0 2061093 -200.53987 -200.53987 -2.552212e-10 -8.6352574e-10 -1.8822548e-09 1.9801169e-09 -200.53987 0 Loop time of 7.39993 on 1 procs for 704 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 = -200.539796159 -200.539865305 -200.539865305 Force two-norm initial, final = 0.127141 1.16703e-11 Force max component initial, final = 0.0845909 8.02144e-12 Final line search alpha, max atom move = 1 8.02144e-12 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9157 | 6.9157 | 6.9157 | 0.0 | 93.46 Neigh | 0.082863 | 0.082863 | 0.082863 | 0.0 | 1.12 Comm | 0.15477 | 0.15477 | 0.15477 | 0.0 | 2.09 Output | 0.0003891 | 0.0003891 | 0.0003891 | 0.0 | 0.01 Modify | 0.0014093 | 0.0014093 | 0.0014093 | 0.0 | 0.02 Other | | 0.2448 | | | 3.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74146 ave 74146 max 74146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74146 Ave neighs/atom = 639.19 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2061093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2061093 -200.55809 -200.55809 -6.1521893 34.268715 -20.083706 -32.641576 -200.55809 0 2061100 -200.55821 -200.55821 1.2067546 1.6693504 0.49788538 1.4530281 -200.55821 0 2061200 -200.55827 -200.55827 -0.39054973 1.0042354 -2.1089917 -0.066892892 -200.55827 0 2061300 -200.55827 -200.55827 0.028545515 0.40603297 -0.057602515 -0.26279391 -200.55827 0 2061400 -200.55827 -200.55827 -0.047984445 0.0038849331 -0.074719023 -0.073119244 -200.55827 0 2061500 -200.55827 -200.55827 -0.0072313149 0.040569892 -0.031143056 -0.031120781 -200.55827 0 2061600 -200.55827 -200.55827 0.0023817081 0.0020071878 -0.00049161811 0.0056295545 -200.55827 0 2061700 -200.55827 -200.55827 -0.00011527663 -0.0013102369 -0.00095189791 0.001916305 -200.55827 0 2061800 -200.55827 -200.55827 -0.00013689502 -0.0011679049 -0.00079675249 0.0015539723 -200.55827 0 2061900 -200.55827 -200.55827 1.7735735e-05 6.7647779e-06 1.4538132e-05 3.1904294e-05 -200.55827 0 2062000 -200.55827 -200.55827 -2.546065e-06 1.439461e-06 3.8867633e-07 -9.4663324e-06 -200.55827 0 2062100 -200.55827 -200.55827 -3.9613166e-08 -7.4293929e-07 -1.7547606e-06 2.3788604e-06 -200.55827 0 2062124 -200.55827 -200.55827 -2.7260335e-08 -3.9777275e-08 -5.5242861e-08 1.323913e-08 -200.55827 0 Loop time of 10.9587 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 = -200.558088531 -200.558270651 -200.558270651 Force two-norm initial, final = 0.209894 4.67947e-10 Force max component initial, final = 0.138812 2.23785e-10 Final line search alpha, max atom move = 1 2.23785e-10 Iterations, force evaluations = 1031 2061 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.136 | 10.136 | 10.136 | 0.0 | 92.49 Neigh | 0.14591 | 0.14591 | 0.14591 | 0.0 | 1.33 Comm | 0.16537 | 0.16537 | 0.16537 | 0.0 | 1.51 Output | 0.00063372 | 0.00063372 | 0.00063372 | 0.0 | 0.01 Modify | 0.0021262 | 0.0021262 | 0.0021262 | 0.0 | 0.02 Other | | 0.5089 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74118 ave 74118 max 74118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74118 Ave neighs/atom = 638.948 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 : 2062124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2062124 -200.58197 -200.58197 -7.8997096 46.345867 -27.767864 -42.277132 -200.58197 0 2062200 -200.58226 -200.58226 2.9029926 3.7738537 3.2794105 1.6557135 -200.58226 0 2062300 -200.58228 -200.58228 -0.13584518 -0.17396629 0.024991653 -0.25856089 -200.58228 0 2062400 -200.58228 -200.58228 0.10742842 0.27198999 0.15163008 -0.10133482 -200.58228 0 2062500 -200.58228 -200.58228 0.0051082974 -0.012930954 0.018341112 0.0099147351 -200.58228 0 2062600 -200.58228 -200.58228 0.00088016044 0.0071865373 0.006065776 -0.010611832 -200.58228 0 2062700 -200.58228 -200.58228 -0.00205391 -0.0077373177 -0.0043598865 0.0059354743 -200.58228 0 2062800 -200.58228 -200.58228 0.00054680918 0.0043788054 -0.00098566635 -0.0017527115 -200.58228 0 2062860 -200.58228 -200.58228 -9.5712146e-06 -0.0008449588 -0.00062340052 0.0014396457 -200.58228 0 Loop time of 7.96125 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 = -200.5819668 -200.582279071 -200.582279071 Force two-norm initial, final = 0.27994 8.94129e-06 Force max component initial, final = 0.187722 5.83177e-06 Final line search alpha, max atom move = 1 5.83177e-06 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3122 | 7.3122 | 7.3122 | 0.0 | 91.85 Neigh | 0.23765 | 0.23765 | 0.23765 | 0.0 | 2.99 Comm | 0.12969 | 0.12969 | 0.12969 | 0.0 | 1.63 Output | 0.00045776 | 0.00045776 | 0.00045776 | 0.0 | 0.01 Modify | 0.0015469 | 0.0015469 | 0.0015469 | 0.0 | 0.02 Other | | 0.2797 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74110 ave 74110 max 74110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74110 Ave neighs/atom = 638.879 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 : 2062860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2062860 -200.6093 -200.6093 -9.0018834 55.89086 -34.662264 -48.234246 -200.6093 0 2062900 -200.60969 -200.60969 1.6035696 4.5023013 0.26190497 0.046502643 -200.60969 0 2063000 -200.60972 -200.60972 -0.79310137 -0.33794213 -1.6784249 -0.36293709 -200.60972 0 2063100 -200.60972 -200.60972 0.0027248749 0.0040663914 -0.1853225 0.18943073 -200.60972 0 2063200 -200.60972 -200.60972 -0.054495334 -0.1014126 0.058900418 -0.12097382 -200.60972 0 2063300 -200.60972 -200.60972 -0.022590705 -0.019507221 -0.0263848 -0.021880093 -200.60972 0 2063400 -200.60972 -200.60972 -0.0051023627 -0.021522004 -0.030962488 0.037177404 -200.60972 0 2063500 -200.60972 -200.60972 0.00079489028 -0.0020535611 -0.00017875693 0.0046169889 -200.60972 0 2063600 -200.60972 -200.60972 0.00021537375 -0.00095148597 0.0014760736 0.00012153357 -200.60972 0 2063634 -200.60972 -200.60972 -2.9476303e-07 -1.0469275e-06 1.8455202e-07 -2.1913582e-08 -200.60972 0 Loop time of 8.28862 on 1 procs for 774 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.609303338 -200.60972114 -200.60972114 Force two-norm initial, final = 0.332584 1.29421e-07 Force max component initial, final = 0.226368 3.78663e-08 Final line search alpha, max atom move = 0.5 1.89331e-08 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6337 | 7.6337 | 7.6337 | 0.0 | 92.10 Neigh | 0.19546 | 0.19546 | 0.19546 | 0.0 | 2.36 Comm | 0.12701 | 0.12701 | 0.12701 | 0.0 | 1.53 Output | 0.00045848 | 0.00045848 | 0.00045848 | 0.0 | 0.01 Modify | 0.0015538 | 0.0015538 | 0.0015538 | 0.0 | 0.02 Other | | 0.3304 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74138 ave 74138 max 74138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74138 Ave neighs/atom = 639.121 Neighbor list builds = 66 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2063634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2063634 -200.63732 -200.63732 -9.3264567 62.126053 -40.880104 -49.225319 -200.63732 0 2063700 -200.63776 -200.63776 -0.16598333 0.048703315 -0.18162999 -0.36502331 -200.63776 0 2063800 -200.63777 -200.63777 -0.0076517913 -0.066607915 -0.071293352 0.11494589 -200.63777 0 2063900 -200.63777 -200.63777 -0.20621961 -0.10218614 -0.1786062 -0.33786649 -200.63777 0 2064000 -200.63777 -200.63777 -0.0010107826 0.0067224674 -0.04020617 0.030451355 -200.63777 0 2064100 -200.63777 -200.63777 -0.0010552526 0.00017836754 0.0043737669 -0.0077178922 -200.63777 0 2064200 -200.63777 -200.63777 -0.00036606014 -0.0029895876 -0.00012499858 0.0020164057 -200.63777 0 2064300 -200.63777 -200.63777 0.002289942 0.002795299 0.0020640929 0.002010434 -200.63777 0 2064354 -200.63777 -200.63777 2.0230876e-06 -4.9100559e-05 5.7281793e-05 -2.1119714e-06 -200.63777 0 Loop time of 7.62207 on 1 procs for 720 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.637315838 -200.637771037 -200.637771037 Force two-norm initial, final = 0.363345 3.42205e-07 Force max component initial, final = 0.251604 2.32027e-07 Final line search alpha, max atom move = 1 2.32027e-07 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.082 | 7.082 | 7.082 | 0.0 | 92.91 Neigh | 0.10272 | 0.10272 | 0.10272 | 0.0 | 1.35 Comm | 0.10489 | 0.10489 | 0.10489 | 0.0 | 1.38 Output | 0.00041294 | 0.00041294 | 0.00041294 | 0.0 | 0.01 Modify | 0.0014472 | 0.0014472 | 0.0014472 | 0.0 | 0.02 Other | | 0.3306 | | | 4.34 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: 74314 ave 74314 max 74314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74314 Ave neighs/atom = 640.638 Neighbor list builds = 40 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2064354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2064354 -200.66262 -200.66262 -8.228188 64.894969 -45.468758 -44.110775 -200.66262 0 2064400 -200.66299 -200.66299 -1.1673489 -0.16958645 -2.2061153 -1.1263449 -200.66299 0 2064500 -200.66301 -200.66301 0.69813553 0.93004317 -0.22610556 1.390469 -200.66301 0 2064600 -200.66301 -200.66301 -0.24907825 -0.22831416 -0.11120306 -0.40771752 -200.66301 0 2064700 -200.66302 -200.66302 0.017048211 -0.021590963 -0.077322284 0.15005788 -200.66302 0 2064800 -200.66302 -200.66302 0.0028779345 0.0095688346 0.0043676562 -0.0053026874 -200.66302 0 2064900 -200.66302 -200.66302 -0.026097269 -0.04108225 -0.043985073 0.006775516 -200.66302 0 2065000 -200.66302 -200.66302 -0.0012773741 -0.00011108252 -0.0013060376 -0.0024150023 -200.66302 0 2065100 -200.66302 -200.66302 1.7107016e-05 -0.00011190836 -0.000198472 0.00036170141 -200.66302 0 2065127 -200.66302 -200.66302 -3.3785822e-05 0.0011101018 -0.0012868529 7.5393637e-05 -200.66302 0 Loop time of 8.24482 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 = -200.662619953 -200.663015102 -200.663015102 Force two-norm initial, final = 0.36898 6.89913e-06 Force max component initial, final = 0.262798 5.21235e-06 Final line search alpha, max atom move = 1 5.21235e-06 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5652 | 7.5652 | 7.5652 | 0.0 | 91.76 Neigh | 0.21758 | 0.21758 | 0.21758 | 0.0 | 2.64 Comm | 0.1303 | 0.1303 | 0.1303 | 0.0 | 1.58 Output | 0.00047469 | 0.00047469 | 0.00047469 | 0.0 | 0.01 Modify | 0.0015564 | 0.0015564 | 0.0015564 | 0.0 | 0.02 Other | | 0.3297 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74342 ave 74342 max 74342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74342 Ave neighs/atom = 640.879 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2065127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2065127 -200.68141 -200.68141 -5.8876993 63.587035 -48.651514 -32.598619 -200.68141 0 2065200 -200.68165 -200.68165 0.15412036 1.0479188 0.04043825 -0.62599602 -200.68165 0 2065300 -200.68167 -200.68167 -0.34546993 -0.72462689 -0.35285175 0.041068841 -200.68167 0 2065400 -200.68167 -200.68167 -0.080833463 -0.052433916 -0.18295179 -0.0071146797 -200.68167 0 2065500 -200.68167 -200.68167 -0.082549823 -0.088375262 -0.1432661 -0.016008109 -200.68167 0 2065600 -200.68167 -200.68167 -0.026652922 -0.03397926 -0.017307217 -0.028672288 -200.68167 0 2065700 -200.68167 -200.68167 0.00054349105 -0.0046335666 -0.00051093597 0.0067749757 -200.68167 0 2065783 -200.68167 -200.68167 -0.010803076 -0.0026845327 -0.0049261474 -0.024798549 -200.68167 0 Loop time of 6.90095 on 1 procs for 656 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.681406389 -200.681666608 -200.681666608 Force two-norm initial, final = 0.351057 0.000105854 Force max component initial, final = 0.257483 0.000100425 Final line search alpha, max atom move = 1 0.000100425 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3994 | 6.3994 | 6.3994 | 0.0 | 92.73 Neigh | 0.13102 | 0.13102 | 0.13102 | 0.0 | 1.90 Comm | 0.11396 | 0.11396 | 0.11396 | 0.0 | 1.65 Output | 0.00034499 | 0.00034499 | 0.00034499 | 0.0 | 0.00 Modify | 0.0013027 | 0.0013027 | 0.0013027 | 0.0 | 0.02 Other | | 0.2549 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74730 ave 74730 max 74730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74730 Ave neighs/atom = 644.224 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 : 2065783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2065783 -200.68986 -200.68986 -2.6232017 56.954571 -50.116935 -14.707242 -200.68986 0 2065800 -200.68996 -200.68996 -0.94266217 -0.31640499 0.11667824 -2.6282598 -200.68996 0 2065900 -200.68997 -200.68997 0.013197156 0.028562179 0.083276856 -0.072247567 -200.68997 0 2066000 -200.68997 -200.68997 -0.0023250907 0.0034822329 -0.021272016 0.010814511 -200.68997 0 2066100 -200.68997 -200.68997 -0.01243858 -0.011256762 -0.0096270479 -0.016431929 -200.68997 0 2066200 -200.68997 -200.68997 0.0012958532 -0.00036141689 0.0013087529 0.0029402235 -200.68997 0 2066281 -200.68997 -200.68997 3.5022472e-08 2.5664444e-07 -6.7845961e-07 5.2688259e-07 -200.68997 0 Loop time of 5.19902 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 = -200.689855158 -200.689971157 -200.689971157 Force two-norm initial, final = 0.313169 4.70069e-09 Force max component initial, final = 0.230616 2.74798e-09 Final line search alpha, max atom move = 1 2.74798e-09 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8601 | 4.8601 | 4.8601 | 0.0 | 93.48 Neigh | 0.063528 | 0.063528 | 0.063528 | 0.0 | 1.22 Comm | 0.090991 | 0.090991 | 0.090991 | 0.0 | 1.75 Output | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.01 Modify | 0.001035 | 0.001035 | 0.001035 | 0.0 | 0.02 Other | | 0.1831 | | | 3.52 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: 74734 ave 74734 max 74734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74734 Ave neighs/atom = 644.259 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 : 2066281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2066281 -200.68468 -200.68468 1.7993013 46.039744 -49.631007 8.9891672 -200.68468 0 2066300 -200.68475 -200.68475 1.7808891 1.5057597 1.5886116 2.2482959 -200.68475 0 2066400 -200.68475 -200.68475 0.18430073 0.319746 0.59246812 -0.35931192 -200.68475 0 2066500 -200.68475 -200.68475 0.37455184 0.5245601 0.40833855 0.19075686 -200.68475 0 2066600 -200.68476 -200.68476 -0.12533589 -0.11961022 -0.036640026 -0.21975742 -200.68476 0 2066700 -200.68476 -200.68476 -0.26427361 -0.22417773 -0.18957938 -0.37906372 -200.68476 0 2066800 -200.68476 -200.68476 0.0084515349 0.0082350726 0.0075987259 0.0095208061 -200.68476 0 2066897 -200.68476 -200.68476 0.0001145741 0.00011068087 0.00010398193 0.00012905949 -200.68476 0 Loop time of 6.43599 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 = -200.68467597 -200.684755494 -200.684755494 Force two-norm initial, final = 0.276676 8.23147e-07 Force max component initial, final = 0.200957 5.22554e-07 Final line search alpha, max atom move = 1 5.22554e-07 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9893 | 5.9893 | 5.9893 | 0.0 | 93.06 Neigh | 0.03606 | 0.03606 | 0.03606 | 0.0 | 0.56 Comm | 0.09076 | 0.09076 | 0.09076 | 0.0 | 1.41 Output | 0.00033617 | 0.00033617 | 0.00033617 | 0.0 | 0.01 Modify | 0.001246 | 0.001246 | 0.001246 | 0.0 | 0.02 Other | | 0.3183 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74762 ave 74762 max 74762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74762 Ave neighs/atom = 644.5 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 : 2066897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2066897 -200.66377 -200.66377 6.9745174 31.368937 -47.187666 36.742281 -200.66377 0 2066900 -200.66383 -200.66383 -3.7436462 -12.183355 -1.7551228 2.7075388 -200.66383 0 2067000 -200.66403 -200.66403 0.26476191 -0.98983215 0.27623083 1.507887 -200.66403 0 2067100 -200.66404 -200.66404 -0.11076371 -0.063016934 -0.1829099 -0.086364307 -200.66404 0 2067200 -200.66404 -200.66404 -0.022563742 -0.016360698 0.0091727113 -0.060503239 -200.66404 0 2067300 -200.66404 -200.66404 -0.01281733 -0.012465717 -0.09170048 0.065714207 -200.66404 0 2067400 -200.66404 -200.66404 -0.0049103407 -0.0067640902 -0.014277859 0.006310927 -200.66404 0 2067500 -200.66404 -200.66404 1.1500061e-05 0.00031800454 -0.00038985356 0.0001063492 -200.66404 0 2067600 -200.66404 -200.66404 -4.0257031e-05 -9.345917e-05 0.00027732292 -0.00030463484 -200.66404 0 2067659 -200.66404 -200.66404 4.1610135e-07 4.3761784e-07 4.3622292e-07 3.7446329e-07 -200.66404 0 Loop time of 8.09442 on 1 procs for 762 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.663774154 -200.664038277 -200.664038277 Force two-norm initial, final = 0.275147 6.75507e-09 Force max component initial, final = 0.191067 1.77173e-09 Final line search alpha, max atom move = 0.5 8.85863e-10 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4976 | 7.4976 | 7.4976 | 0.0 | 92.63 Neigh | 0.19453 | 0.19453 | 0.19453 | 0.0 | 2.40 Comm | 0.10426 | 0.10426 | 0.10426 | 0.0 | 1.29 Output | 0.00048423 | 0.00048423 | 0.00048423 | 0.0 | 0.01 Modify | 0.0015802 | 0.0015802 | 0.0015802 | 0.0 | 0.02 Other | | 0.296 | | | 3.66 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: 74906 ave 74906 max 74906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74906 Ave neighs/atom = 645.741 Neighbor list builds = 52 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2067659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2067659 -200.62675 -200.62675 12.220878 13.998414 -43.134698 65.79892 -200.62675 0 2067700 -200.62741 -200.62741 0.84934239 -2.220769 -0.35189645 5.1206927 -200.62741 0 2067800 -200.62746 -200.62746 0.2303867 -0.48266173 0.4241483 0.74967354 -200.62746 0 2067900 -200.62746 -200.62746 -0.34931948 -0.58618999 -0.30444468 -0.15732376 -200.62746 0 2068000 -200.62746 -200.62746 0.017187751 -0.32174992 0.03432005 0.33899312 -200.62746 0 2068100 -200.62746 -200.62746 0.090318255 0.10924759 0.060815626 0.10089155 -200.62746 0 2068200 -200.62747 -200.62747 -0.006517831 -0.01182373 -0.013824634 0.0060948712 -200.62747 0 2068300 -200.62747 -200.62747 -0.010501868 -0.011423461 -0.026973714 0.0068915713 -200.62747 0 2068400 -200.62747 -200.62747 -0.0014447091 -0.031949171 -0.011445566 0.03906061 -200.62747 0 2068500 -200.62747 -200.62747 -0.00019292211 -0.00020272815 -0.0002342805 -0.00014175767 -200.62747 0 2068600 -200.62747 -200.62747 7.5099999e-08 -3.0034406e-07 7.4293945e-07 -2.1729539e-07 -200.62747 0 2068700 -200.62747 -200.62747 4.6589083e-08 -6.153787e-09 -2.8249266e-09 1.4874596e-07 -200.62747 0 2068722 -200.62747 -200.62747 4.2072332e-10 -1.2079529e-09 2.8392529e-09 -3.6913002e-10 -200.62747 0 Loop time of 11.2897 on 1 procs for 1063 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.626751936 -200.627465079 -200.627465079 Force two-norm initial, final = 0.328019 3.7248e-11 Force max component initial, final = 0.266441 1.15008e-11 Final line search alpha, max atom move = 1 1.15008e-11 Iterations, force evaluations = 1063 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.441 | 10.441 | 10.441 | 0.0 | 92.48 Neigh | 0.17743 | 0.17743 | 0.17743 | 0.0 | 1.57 Comm | 0.14586 | 0.14586 | 0.14586 | 0.0 | 1.29 Output | 0.00066805 | 0.00066805 | 0.00066805 | 0.0 | 0.01 Modify | 0.0022061 | 0.0022061 | 0.0022061 | 0.0 | 0.02 Other | | 0.5226 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74902 ave 74902 max 74902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74902 Ave neighs/atom = 645.707 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 : 2068722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2068722 -200.57507 -200.57507 17.210482 -3.9130401 -37.918517 93.463004 -200.57507 0 2068800 -200.57637 -200.57637 3.5540331 4.175421 3.217002 3.2696763 -200.57637 0 2068900 -200.57642 -200.57642 -0.082247459 -0.52121853 -0.22197174 0.49644789 -200.57642 0 2069000 -200.57643 -200.57643 -0.12630807 -0.25209861 0.10533294 -0.23215855 -200.57643 0 2069100 -200.57643 -200.57643 -0.10651398 -0.13264109 -0.080855682 -0.10604517 -200.57643 0 2069200 -200.57643 -200.57643 4.5060538e-06 6.8165152e-05 -6.4924357e-05 1.0277366e-05 -200.57643 0 2069271 -200.57643 -200.57643 6.6942992e-07 2.7814617e-06 -2.699975e-06 1.9268031e-06 -200.57643 0 Loop time of 6.16678 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 = linesearch alpha is zero Energy initial, next-to-last, final = -200.575069038 -200.576428247 -200.576428247 Force two-norm initial, final = 0.415691 8.89873e-08 Force max component initial, final = 0.378502 1.89146e-08 Final line search alpha, max atom move = 0.5 9.45731e-09 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4967 | 5.4967 | 5.4967 | 0.0 | 89.13 Neigh | 0.35067 | 0.35067 | 0.35067 | 0.0 | 5.69 Comm | 0.11556 | 0.11556 | 0.11556 | 0.0 | 1.87 Output | 0.008472 | 0.008472 | 0.008472 | 0.0 | 0.14 Modify | 0.0011103 | 0.0011103 | 0.0011103 | 0.0 | 0.02 Other | | 0.1943 | | | 3.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74862 ave 74862 max 74862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74862 Ave neighs/atom = 645.362 Neighbor list builds = 130 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 : 2069271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2069271 -200.51172 -200.51172 21.202345 -20.80897 -32.196549 116.61255 -200.51172 0 2069300 -200.51356 -200.51356 -12.988274 -0.60137586 -24.158418 -14.205028 -200.51356 0 2069400 -200.51372 -200.51372 -0.25787664 -0.63934329 1.6164686 -1.7507553 -200.51372 0 2069500 -200.51375 -200.51375 -0.14454859 0.33742274 -0.80024436 0.029175846 -200.51375 0 2069600 -200.51375 -200.51375 0.26001727 0.57014769 0.53854451 -0.32864038 -200.51375 0 2069700 -200.51376 -200.51376 -0.064428722 -0.10696764 0.10863576 -0.19495429 -200.51376 0 2069800 -200.51376 -200.51376 -0.022878103 0.095688904 -0.055613715 -0.1087095 -200.51376 0 2069900 -200.51376 -200.51376 0.0035005777 0.087457535 -0.037866321 -0.03908948 -200.51376 0 2070000 -200.51376 -200.51376 0.1171077 0.079574301 0.15596704 0.11578177 -200.51376 0 2070100 -200.51376 -200.51376 0.0024735545 -0.0095136446 0.023119223 -0.0061849148 -200.51376 0 2070200 -200.51376 -200.51376 0.0011862088 0.0035054747 -0.0017304168 0.0017835684 -200.51376 0 2070216 -200.51376 -200.51376 -0.00014731946 0.00021108199 -0.00059164401 -6.1396373e-05 -200.51376 0 Loop time of 10.3634 on 1 procs for 945 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.511717504 -200.513759102 -200.513759102 Force two-norm initial, final = 0.505923 3.30328e-06 Force max component initial, final = 0.472323 2.39706e-06 Final line search alpha, max atom move = 1 2.39706e-06 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.295 | 9.295 | 9.295 | 0.0 | 89.69 Neigh | 0.43802 | 0.43802 | 0.43802 | 0.0 | 4.23 Comm | 0.20925 | 0.20925 | 0.20925 | 0.0 | 2.02 Output | 0.00061011 | 0.00061011 | 0.00061011 | 0.0 | 0.01 Modify | 0.0019023 | 0.0019023 | 0.0019023 | 0.0 | 0.02 Other | | 0.4187 | | | 4.04 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: 74850 ave 74850 max 74850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74850 Ave neighs/atom = 645.259 Neighbor list builds = 158 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 : 2070216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2070216 -200.44059 -200.44059 24.261208 -34.948134 -26.265507 133.99727 -200.44059 0 2070300 -200.44311 -200.44311 -0.75598066 -4.5903399 5.7147133 -3.3923154 -200.44311 0 2070400 -200.44318 -200.44318 0.21128424 0.56398687 0.24955243 -0.17968657 -200.44318 0 2070500 -200.44318 -200.44318 -0.031593848 -0.074834171 -0.32830492 0.30835755 -200.44318 0 2070600 -200.44318 -200.44318 0.079578141 -0.068564721 0.52505055 -0.2177514 -200.44318 0 2070700 -200.44318 -200.44318 0.059959407 0.11680808 0.079943874 -0.016873735 -200.44318 0 2070800 -200.44318 -200.44318 0.0054804022 -0.0257034 0.022241562 0.019903044 -200.44318 0 2070900 -200.44318 -200.44318 0.00072790409 0.0026481688 -0.00079041401 0.00032595743 -200.44318 0 2070983 -200.44318 -200.44318 1.3626654e-05 1.1422169e-05 4.8647072e-06 2.4593087e-05 -200.44318 0 Loop time of 8.33803 on 1 procs for 767 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.440588572 -200.443184351 -200.443184351 Force two-norm initial, final = 0.580822 2.64785e-07 Force max component initial, final = 0.542841 9.96039e-08 Final line search alpha, max atom move = 0.5 4.9802e-08 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.586 | 7.586 | 7.586 | 0.0 | 90.98 Neigh | 0.27022 | 0.27022 | 0.27022 | 0.0 | 3.24 Comm | 0.13497 | 0.13497 | 0.13497 | 0.0 | 1.62 Output | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 0.00 Modify | 0.0097404 | 0.0097404 | 0.0097404 | 0.0 | 0.12 Other | | 0.3367 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9353 ave 9353 max 9353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74894 ave 74894 max 74894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74894 Ave neighs/atom = 645.638 Neighbor list builds = 106 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 : 2070983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2070983 -200.36582 -200.36582 25.986989 -45.321277 -20.969135 144.25138 -200.36582 0 2071000 -200.36832 -200.36832 -12.511296 -36.076509 -27.081855 25.624477 -200.36832 0 2071100 -200.36863 -200.36863 -0.79457293 -3.9698232 3.5303148 -1.9442105 -200.36863 0 2071200 -200.36871 -200.36871 -0.62982396 -1.2879491 -1.2691471 0.66762429 -200.36871 0 2071300 -200.36871 -200.36871 -0.2239044 -0.28541665 -0.39767621 0.011379664 -200.36871 0 2071400 -200.36871 -200.36871 0.12187874 0.12207985 0.088098474 0.15545789 -200.36871 0 2071500 -200.36871 -200.36871 -0.026459594 -0.07172195 0.033305063 -0.040961896 -200.36871 0 2071600 -200.36871 -200.36871 -0.0051826766 0.0068099173 0.038584089 -0.060942036 -200.36871 0 2071700 -200.36871 -200.36871 0.010589454 -0.0037263955 -0.0034257036 0.038920461 -200.36871 0 2071800 -200.36871 -200.36871 -0.00088210538 -0.0012233363 -0.00065989072 -0.00076308913 -200.36871 0 2071900 -200.36871 -200.36871 -0.00017942553 -9.9968752e-05 -8.0121984e-05 -0.00035818585 -200.36871 0 2072000 -200.36871 -200.36871 -2.502991e-05 0.0001307434 -0.00016088493 -4.4948198e-05 -200.36871 0 2072100 -200.36871 -200.36871 1.001967e-05 4.1430566e-06 1.8127712e-05 7.7882415e-06 -200.36871 0 2072200 -200.36871 -200.36871 1.3699867e-07 2.3522917e-07 -3.9149839e-08 2.1491667e-07 -200.36871 0 2072300 -200.36871 -200.36871 2.1765131e-08 6.6705824e-08 -3.3951306e-09 1.9846989e-09 -200.36871 0 2072308 -200.36871 -200.36871 2.5802703e-09 8.1564745e-09 -9.6178891e-10 5.4612538e-10 -200.36871 0 Loop time of 14.4336 on 1 procs for 1325 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.365820105 -200.368714672 -200.368714672 Force two-norm initial, final = 0.6288 3.58747e-11 Force max component initial, final = 0.584514 3.30675e-11 Final line search alpha, max atom move = 1 3.30675e-11 Iterations, force evaluations = 1325 2648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.951 | 12.951 | 12.951 | 0.0 | 89.73 Neigh | 0.643 | 0.643 | 0.643 | 0.0 | 4.45 Comm | 0.24716 | 0.24716 | 0.24716 | 0.0 | 1.71 Output | 0.00082421 | 0.00082421 | 0.00082421 | 0.0 | 0.01 Modify | 0.0026822 | 0.0026822 | 0.0026822 | 0.0 | 0.02 Other | | 0.5885 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74862 ave 74862 max 74862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74862 Ave neighs/atom = 645.362 Neighbor list builds = 208 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2072308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2072308 -200.29124 -200.29124 26.293333 -51.440631 -16.355686 146.67632 -200.29124 0 2072400 -200.2941 -200.2941 -1.2315683 -5.0406278 -2.9625451 4.3084681 -200.2941 0 2072500 -200.29414 -200.29414 0.44817071 2.2601149 0.62930712 -1.5449098 -200.29414 0 2072600 -200.29414 -200.29414 -0.020891536 -0.096763694 -0.4683493 0.50243839 -200.29414 0 2072700 -200.29415 -200.29415 0.160124 0.43543522 -0.03451156 0.079448326 -200.29415 0 2072800 -200.29415 -200.29415 0.082872661 0.071198269 0.023171289 0.15424842 -200.29415 0 2072900 -200.29415 -200.29415 0.000408637 -0.023414705 0.009657291 0.014983325 -200.29415 0 2073000 -200.29415 -200.29415 0.0046339562 0.00092154807 0.0090146326 0.0039656881 -200.29415 0 2073100 -200.29415 -200.29415 -3.736155e-05 -4.3185177e-05 -3.9505878e-05 -2.9393595e-05 -200.29415 0 2073117 -200.29415 -200.29415 -7.2165878e-06 -5.7085582e-05 3.6259866e-05 -8.2404742e-07 -200.29415 0 Loop time of 8.71954 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 = -200.291239852 -200.294145418 -200.294145418 Force two-norm initial, final = 0.643618 2.74928e-07 Force max component initial, final = 0.594489 2.31497e-07 Final line search alpha, max atom move = 1 2.31497e-07 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9917 | 7.9917 | 7.9917 | 0.0 | 91.65 Neigh | 0.2363 | 0.2363 | 0.2363 | 0.0 | 2.71 Comm | 0.14548 | 0.14548 | 0.14548 | 0.0 | 1.67 Output | 0.00046086 | 0.00046086 | 0.00046086 | 0.0 | 0.01 Modify | 0.0016448 | 0.0016448 | 0.0016448 | 0.0 | 0.02 Other | | 0.3439 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74946 ave 74946 max 74946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74946 Ave neighs/atom = 646.086 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 : 2073117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2073117 -200.22014 -200.22014 25.206789 -53.994346 -12.441986 142.0567 -200.22014 0 2073200 -200.22273 -200.22273 -1.7692032 1.173669 -1.4881002 -4.9931783 -200.22273 0 2073300 -200.22279 -200.22279 -0.11762997 -0.099742953 -0.79518593 0.54203897 -200.22279 0 2073400 -200.22279 -200.22279 0.18880115 -0.2115501 -0.15575968 0.93371325 -200.22279 0 2073500 -200.22279 -200.22279 0.092517794 0.16851467 0.036062332 0.072976382 -200.22279 0 2073600 -200.22279 -200.22279 0.0078827561 -0.097346301 -0.12016231 0.24115688 -200.22279 0 2073700 -200.22279 -200.22279 -0.052489802 -0.067148072 -0.074124948 -0.016196385 -200.22279 0 2073800 -200.22279 -200.22279 -0.058997611 -0.13235624 -0.06497008 0.020333485 -200.22279 0 2073900 -200.22279 -200.22279 0.0086076896 0.010423062 0.023141693 -0.0077416867 -200.22279 0 2074000 -200.22279 -200.22279 9.9753484e-05 0.0026866942 -0.00013967315 -0.0022477606 -200.22279 0 2074100 -200.22279 -200.22279 -0.00032898995 -0.0001281502 -4.4674834e-05 -0.00081414483 -200.22279 0 2074200 -200.22279 -200.22279 2.0704575e-05 2.476758e-05 2.9066219e-05 8.2799277e-06 -200.22279 0 2074300 -200.22279 -200.22279 3.8312041e-09 -1.3576994e-07 1.5169523e-07 -4.4316731e-09 -200.22279 0 2074314 -200.22279 -200.22279 4.1056643e-09 -3.0603966e-09 -2.2552526e-09 1.7632642e-08 -200.22279 0 Loop time of 12.9351 on 1 procs for 1197 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.220142468 -200.222794718 -200.222794718 Force two-norm initial, final = 0.627772 8.54872e-11 Force max component initial, final = 0.575917 7.14701e-11 Final line search alpha, max atom move = 1 7.14701e-11 Iterations, force evaluations = 1197 2394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.785 | 11.785 | 11.785 | 0.0 | 91.11 Neigh | 0.44533 | 0.44533 | 0.44533 | 0.0 | 3.44 Comm | 0.2217 | 0.2217 | 0.2217 | 0.0 | 1.71 Output | 0.0007236 | 0.0007236 | 0.0007236 | 0.0 | 0.01 Modify | 0.0024133 | 0.0024133 | 0.0024133 | 0.0 | 0.02 Other | | 0.4803 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74866 ave 74866 max 74866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74866 Ave neighs/atom = 645.397 Neighbor list builds = 148 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 : 2074314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2074314 -200.15515 -200.15515 23.346635 -52.599521 -9.203712 131.84314 -200.15515 0 2074400 -200.15734 -200.15734 -1.33563 -5.7122709 -4.9895177 6.6948987 -200.15734 0 2074500 -200.15738 -200.15738 -0.032738506 -0.38956541 0.6042778 -0.31292791 -200.15738 0 2074600 -200.15738 -200.15738 0.19452196 0.27123579 0.081007923 0.23132217 -200.15738 0 2074700 -200.15738 -200.15738 0.033103507 0.027852449 0.040884115 0.030573956 -200.15738 0 2074800 -200.15738 -200.15738 0.035725481 0.14475174 0.075738594 -0.11331389 -200.15738 0 2074900 -200.15738 -200.15738 0.026611952 0.034841095 0.024762533 0.020232228 -200.15738 0 2075000 -200.15738 -200.15738 -0.00017858837 0.02222344 0.038063199 -0.060822404 -200.15738 0 2075100 -200.15738 -200.15738 0.010024939 0.013576065 -0.0023780483 0.018876799 -200.15738 0 2075200 -200.15738 -200.15738 0.007812587 0.0074771068 0.00092043304 0.015040221 -200.15738 0 2075209 -200.15738 -200.15738 -0.0059171122 -0.0096970504 -0.0065451951 -0.001509091 -200.15738 0 Loop time of 9.59684 on 1 procs for 895 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 = -200.15515006 -200.157379073 -200.157379073 Force two-norm initial, final = 0.585517 4.84349e-05 Force max component initial, final = 0.534648 3.93427e-05 Final line search alpha, max atom move = 1 3.93427e-05 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7525 | 8.7525 | 8.7525 | 0.0 | 91.20 Neigh | 0.32343 | 0.32343 | 0.32343 | 0.0 | 3.37 Comm | 0.13955 | 0.13955 | 0.13955 | 0.0 | 1.45 Output | 0.00052071 | 0.00052071 | 0.00052071 | 0.0 | 0.01 Modify | 0.0018022 | 0.0018022 | 0.0018022 | 0.0 | 0.02 Other | | 0.3791 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74818 ave 74818 max 74818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74818 Ave neighs/atom = 644.983 Neighbor list builds = 108 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2075209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2075209 -200.0983 -200.0983 20.497456 -48.280609 -6.5500523 116.32303 -200.0983 0 2075300 -200.09999 -200.09999 -0.40900681 -0.54402484 0.015229848 -0.69822545 -200.09999 0 2075400 -200.10001 -200.10001 0.25649647 0.43094994 0.44008379 -0.10154431 -200.10001 0 2075500 -200.10001 -200.10001 -0.12524485 -0.38270839 -0.42091161 0.42788547 -200.10001 0 2075600 -200.10001 -200.10001 -0.037212571 -0.010435004 0.0062722975 -0.10747501 -200.10001 0 2075700 -200.10001 -200.10001 -0.040551005 -0.11401146 0.012496985 -0.02013854 -200.10001 0 2075800 -200.10001 -200.10001 0.0043182689 -0.010439256 0.012552531 0.010841531 -200.10001 0 2075900 -200.10001 -200.10001 -0.020302492 -0.03373312 -0.0070512354 -0.020123121 -200.10001 0 2076000 -200.10001 -200.10001 0.0013723344 -0.0012796308 0.0025594829 0.0028371511 -200.10001 0 2076100 -200.10001 -200.10001 -0.0075313623 -0.011621969 -0.012209921 0.0012378021 -200.10001 0 2076200 -200.10001 -200.10001 0.0067137972 0.022094792 -0.0072038765 0.0052504764 -200.10001 0 2076300 -200.10001 -200.10001 -0.0012964672 -0.00093584215 -0.00068528444 -0.002268275 -200.10001 0 2076400 -200.10001 -200.10001 0.00014695927 0.0001991981 -0.00019738088 0.0004390606 -200.10001 0 2076500 -200.10001 -200.10001 -6.7384053e-05 6.0510428e-06 4.2328384e-05 -0.00025053159 -200.10001 0 2076600 -200.10001 -200.10001 -2.5715207e-06 -1.6164655e-05 -2.1772197e-05 3.022229e-05 -200.10001 0 2076700 -200.10001 -200.10001 -9.5354517e-06 -7.1297674e-06 -1.5637094e-05 -5.8394942e-06 -200.10001 0 2076800 -200.10001 -200.10001 8.2554958e-06 4.3240366e-06 3.5397031e-06 1.6902748e-05 -200.10001 0 2076900 -200.10001 -200.10001 -6.5699672e-07 8.1733752e-06 -1.3115843e-06 -8.8327811e-06 -200.10001 0 2077000 -200.10001 -200.10001 -3.0443104e-07 4.3214033e-07 -8.7779681e-07 -4.6763666e-07 -200.10001 0 2077066 -200.10001 -200.10001 -1.810583e-10 8.0547345e-10 1.2168959e-09 -2.5655443e-09 -200.10001 0 Loop time of 19.5225 on 1 procs for 1857 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.098303382 -200.100014316 -200.100014316 Force two-norm initial, final = 0.519078 3.20464e-11 Force max component initial, final = 0.471826 1.04048e-11 Final line search alpha, max atom move = 1 1.04048e-11 Iterations, force evaluations = 1857 3713 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.235 | 18.235 | 18.235 | 0.0 | 93.41 Neigh | 0.26568 | 0.26568 | 0.26568 | 0.0 | 1.36 Comm | 0.30428 | 0.30428 | 0.30428 | 0.0 | 1.56 Output | 0.0011103 | 0.0011103 | 0.0011103 | 0.0 | 0.01 Modify | 0.0037854 | 0.0037854 | 0.0037854 | 0.0 | 0.02 Other | | 0.7123 | | | 3.65 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: 74726 ave 74726 max 74726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74726 Ave neighs/atom = 644.19 Neighbor list builds = 89 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2077066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2077066 -200.0511 -200.0511 17.111012 -41.382874 -4.5867702 97.302681 -200.0511 0 2077100 -200.05221 -200.05221 -1.1664356 0.17232724 -1.6986379 -1.9729961 -200.05221 0 2077200 -200.05228 -200.05228 -0.35344323 -1.3930728 0.90796995 -0.57522688 -200.05228 0 2077300 -200.05228 -200.05228 0.054658006 0.024010438 0.0022869322 0.13767665 -200.05228 0 2077400 -200.05228 -200.05228 0.32298935 0.31221298 0.44979509 0.20695998 -200.05228 0 2077500 -200.05228 -200.05228 0.056001614 0.11713497 0.061661062 -0.010791193 -200.05228 0 2077600 -200.05228 -200.05228 0.0087217673 0.0047283902 -0.0017950242 0.023231936 -200.05228 0 2077700 -200.05228 -200.05228 -0.0077556244 -0.011997153 -0.0057580222 -0.0055116979 -200.05228 0 2077800 -200.05228 -200.05228 -2.7780915e-05 -4.3862279e-05 -1.9074177e-05 -2.0406288e-05 -200.05228 0 2077804 -200.05228 -200.05228 -2.5451963e-07 -9.4723334e-06 8.4157335e-06 2.9304106e-07 -200.05228 0 Loop time of 7.88961 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 = linesearch alpha is zero Energy initial, next-to-last, final = -200.051102142 -200.052284743 -200.052284743 Force two-norm initial, final = 0.435593 9.01574e-07 Force max component initial, final = 0.394764 1.85416e-07 Final line search alpha, max atom move = 0.5 9.27078e-08 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3404 | 7.3404 | 7.3404 | 0.0 | 93.04 Neigh | 0.13226 | 0.13226 | 0.13226 | 0.0 | 1.68 Comm | 0.13513 | 0.13513 | 0.13513 | 0.0 | 1.71 Output | 0.00047493 | 0.00047493 | 0.00047493 | 0.0 | 0.01 Modify | 0.001539 | 0.001539 | 0.001539 | 0.0 | 0.02 Other | | 0.2798 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74734 ave 74734 max 74734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74734 Ave neighs/atom = 644.259 Neighbor list builds = 64 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2077804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2077804 -200.01462 -200.01462 13.222684 -32.642598 -3.0687959 75.379446 -200.01462 0 2077900 -200.01531 -200.01531 -0.82544648 -0.075400868 -1.350709 -1.0502296 -200.01531 0 2078000 -200.01533 -200.01533 0.52467921 0.5613104 0.6347907 0.37793654 -200.01533 0 2078100 -200.01533 -200.01533 0.0033883589 -0.30763802 0.13391979 0.18388331 -200.01533 0 2078200 -200.01533 -200.01533 0.091146151 0.035172401 -0.0011731238 0.23943918 -200.01533 0 2078300 -200.01533 -200.01533 0.048403066 0.075289822 0.0898585 -0.019939125 -200.01533 0 2078400 -200.01533 -200.01533 0.052284198 0.036651625 0.029697554 0.090503417 -200.01533 0 2078500 -200.01533 -200.01533 0.016582601 0.001541241 0.0027191022 0.04548746 -200.01533 0 2078600 -200.01533 -200.01533 -0.016279188 -0.0059149874 -0.0042659205 -0.038656656 -200.01533 0 2078700 -200.01533 -200.01533 0.0034168194 -0.0014142801 -0.0022530684 0.013917807 -200.01533 0 2078800 -200.01533 -200.01533 -0.00030391744 -0.0013916584 -0.0013432552 0.0018231613 -200.01533 0 2078868 -200.01533 -200.01533 -1.4866093e-05 -7.1073617e-06 -2.0542748e-05 -1.6948168e-05 -200.01533 0 Loop time of 11.3201 on 1 procs for 1064 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.014622067 -200.01533062 -200.01533062 Force two-norm initial, final = 0.338337 1.06722e-06 Force max component initial, final = 0.305877 3.31412e-07 Final line search alpha, max atom move = 0.5 1.65706e-07 Iterations, force evaluations = 1064 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.442 | 10.442 | 10.442 | 0.0 | 92.24 Neigh | 0.26096 | 0.26096 | 0.26096 | 0.0 | 2.31 Comm | 0.17958 | 0.17958 | 0.17958 | 0.0 | 1.59 Output | 0.00057602 | 0.00057602 | 0.00057602 | 0.0 | 0.01 Modify | 0.0021238 | 0.0021238 | 0.0021238 | 0.0 | 0.02 Other | | 0.4351 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74690 ave 74690 max 74690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74690 Ave neighs/atom = 643.879 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 : 2078868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2078868 -199.9896 -199.9896 8.888373 -23.044145 -1.8995966 51.608861 -199.9896 0 2078900 -199.98992 -199.98992 0.055127142 -0.95205453 -2.6777765 3.7952124 -199.98992 0 2079000 -199.98994 -199.98994 0.14370412 0.080261861 0.074446242 0.27640425 -199.98994 0 2079100 -199.98994 -199.98994 0.11850793 0.004903825 0.074303499 0.27631646 -199.98994 0 2079200 -199.98994 -199.98994 0.079420788 0.078997928 -0.029927975 0.18919241 -199.98994 0 2079300 -199.98994 -199.98994 0.020262433 0.037990534 -0.047151777 0.069948541 -199.98994 0 2079400 -199.98994 -199.98994 0.058102727 0.010116461 0.064421999 0.099769722 -199.98994 0 2079500 -199.98994 -199.98994 0.0011201213 -0.010382444 -0.0032218783 0.016964686 -199.98994 0 2079600 -199.98994 -199.98994 0.0011154124 0.00063957234 0.0057718228 -0.0030651579 -199.98994 0 2079700 -199.98994 -199.98994 0.00064929305 0.0019986443 0.00065054057 -0.00070130572 -199.98994 0 2079760 -199.98994 -199.98994 0.000300857 0.0003211128 0.0001208394 0.00046061879 -199.98994 0 Loop time of 9.42932 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 = -199.98960151 -199.989937351 -199.989937351 Force two-norm initial, final = 0.232791 2.41376e-06 Force max component initial, final = 0.20945 1.86927e-06 Final line search alpha, max atom move = 1 1.86927e-06 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7927 | 8.7927 | 8.7927 | 0.0 | 93.25 Neigh | 0.14576 | 0.14576 | 0.14576 | 0.0 | 1.55 Comm | 0.18277 | 0.18277 | 0.18277 | 0.0 | 1.94 Output | 0.00055599 | 0.00055599 | 0.00055599 | 0.0 | 0.01 Modify | 0.0018189 | 0.0018189 | 0.0018189 | 0.0 | 0.02 Other | | 0.3057 | | | 3.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74654 ave 74654 max 74654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74654 Ave neighs/atom = 643.569 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 : 2079760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2079760 -199.97651 -199.97651 4.823929 -11.819977 -0.78657275 27.078337 -199.97651 0 2079800 -199.9766 -199.9766 0.61907268 0.079256083 1.0428059 0.73515609 -199.9766 0 2079900 -199.9766 -199.9766 -0.083726639 0.042843353 -0.042085986 -0.25193729 -199.9766 0 2080000 -199.9766 -199.9766 -0.041739422 -0.050957838 -0.079133702 0.0048732756 -199.9766 0 2080100 -199.9766 -199.9766 -0.072397075 0.050806345 -0.36184671 0.093849137 -199.9766 0 2080200 -199.9766 -199.9766 0.0019071009 0.0055303702 -0.0038122988 0.0040032312 -199.9766 0 2080300 -199.9766 -199.9766 0.075449699 0.096993281 0.02187146 0.10748436 -199.9766 0 2080400 -199.9766 -199.9766 0.023087525 0.01480335 -0.0063061377 0.060765363 -199.9766 0 2080500 -199.9766 -199.9766 0.005205752 0.010494791 0.0078347961 -0.0027123307 -199.9766 0 2080586 -199.9766 -199.9766 -4.6650744e-05 -0.00024340832 0.00053389307 -0.00043043698 -199.9766 0 Loop time of 8.6771 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 = -199.976505845 -199.976602934 -199.976602934 Force two-norm initial, final = 0.121762 4.67686e-06 Force max component initial, final = 0.109906 2.16705e-06 Final line search alpha, max atom move = 1 2.16705e-06 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0469 | 8.0469 | 8.0469 | 0.0 | 92.74 Neigh | 0.062483 | 0.062483 | 0.062483 | 0.0 | 0.72 Comm | 0.14706 | 0.14706 | 0.14706 | 0.0 | 1.69 Output | 0.00047731 | 0.00047731 | 0.00047731 | 0.0 | 0.01 Modify | 0.0016532 | 0.0016532 | 0.0016532 | 0.0 | 0.02 Other | | 0.4185 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74646 ave 74646 max 74646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74646 Ave neighs/atom = 643.5 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 : 2080586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2080586 -199.97556 -199.97556 0.19386308 -1.3266516 -0.071241837 1.9794826 -199.97556 0 2080600 -199.97557 -199.97557 -0.12824842 -0.022799118 -0.27582346 -0.086122691 -199.97557 0 2080700 -199.97557 -199.97557 -0.0067008943 0.0066691339 0.01613394 -0.042905757 -199.97557 0 2080800 -199.97557 -199.97557 -0.049350055 -0.092909459 -0.00067956646 -0.05446114 -199.97557 0 2080900 -199.97557 -199.97557 -0.045819064 -0.014059407 -0.061978104 -0.06141968 -199.97557 0 2081000 -199.97557 -199.97557 0.03711225 0.058126496 0.04221754 0.010992714 -199.97557 0 2081100 -199.97557 -199.97557 -0.013467583 -0.025025904 -0.019172628 0.0037957823 -199.97557 0 2081200 -199.97557 -199.97557 -0.0096271958 -0.013075598 -0.012710163 -0.0030958267 -199.97557 0 2081300 -199.97557 -199.97557 0.0071615506 0.0088327081 0.0089431361 0.0037088076 -199.97557 0 2081392 -199.97557 -199.97557 -0.00069862793 -0.00075093982 -0.0031940775 0.0018491335 -199.97557 0 Loop time of 8.38844 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 = -199.975560291 -199.975566874 -199.975566874 Force two-norm initial, final = 0.0111186 1.97391e-05 Force max component initial, final = 0.00803479 1.29648e-05 Final line search alpha, max atom move = 1 1.29648e-05 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9042 | 7.9042 | 7.9042 | 0.0 | 94.23 Neigh | 0.0076678 | 0.0076678 | 0.0076678 | 0.0 | 0.09 Comm | 0.11862 | 0.11862 | 0.11862 | 0.0 | 1.41 Output | 0.00046015 | 0.00046015 | 0.00046015 | 0.0 | 0.01 Modify | 0.001641 | 0.001641 | 0.001641 | 0.0 | 0.02 Other | | 0.3559 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74638 ave 74638 max 74638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74638 Ave neighs/atom = 643.431 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 : 2081392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2081392 -199.98678 -199.98678 -4.0456612 10.051393 0.66192543 -22.850302 -199.98678 0 2081400 -199.98683 -199.98683 1.0532799 0.79595135 1.1880834 1.1758051 -199.98683 0 2081500 -199.98685 -199.98685 -0.36889568 -0.71182997 0.39551116 -0.79036825 -199.98685 0 2081600 -199.98685 -199.98685 0.045024555 0.06684825 -0.13740833 0.20563374 -199.98685 0 2081700 -199.98685 -199.98685 -0.048681344 0.035469728 -0.14008135 -0.041432409 -199.98685 0 2081800 -199.98685 -199.98685 -0.066551992 -0.058857584 -0.062122483 -0.078675908 -199.98685 0 2081900 -199.98685 -199.98685 0.080256539 0.0076812816 0.074570613 0.15851772 -199.98685 0 2082000 -199.98685 -199.98685 -0.010494448 -0.0035851827 -0.014982439 -0.012915723 -199.98685 0 2082100 -199.98685 -199.98685 -0.030874285 -0.029411678 -0.019849798 -0.04336138 -199.98685 0 2082200 -199.98685 -199.98685 0.031785152 0.024255317 0.027034014 0.044066125 -199.98685 0 2082300 -199.98685 -199.98685 -0.0017006925 -0.00016728063 -0.001089296 -0.003845501 -199.98685 0 2082400 -199.98685 -199.98685 0.0009269324 0.0015207787 0.0023342643 -0.0010742458 -199.98685 0 2082489 -199.98685 -199.98685 7.0721198e-08 -2.1651464e-06 3.6365125e-06 -1.2592025e-06 -199.98685 0 Loop time of 11.4351 on 1 procs for 1097 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -199.986781267 -199.986852111 -199.986852111 Force two-norm initial, final = 0.102884 3.48651e-07 Force max component initial, final = 0.0927498 9.39423e-08 Final line search alpha, max atom move = 0.5 4.69712e-08 Iterations, force evaluations = 1097 2194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.764 | 10.764 | 10.764 | 0.0 | 94.13 Neigh | 0.058658 | 0.058658 | 0.058658 | 0.0 | 0.51 Comm | 0.15016 | 0.15016 | 0.15016 | 0.0 | 1.31 Output | 0.00063634 | 0.00063634 | 0.00063634 | 0.0 | 0.01 Modify | 0.0022614 | 0.0022614 | 0.0022614 | 0.0 | 0.02 Other | | 0.4592 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74610 ave 74610 max 74610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74610 Ave neighs/atom = 643.19 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2082489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2082489 -200.00997 -200.00997 -8.1506896 20.604913 1.6258648 -46.682846 -200.00997 0 2082500 -200.01018 -200.01018 0.050986878 -2.4703568 6.508579 -3.8852616 -200.01018 0 2082600 -200.01025 -200.01025 -0.0055581245 -0.3137919 -0.94626136 1.2433789 -200.01025 0 2082700 -200.01025 -200.01025 0.74428293 -0.029392663 1.1547025 1.107539 -200.01025 0 2082800 -200.01025 -200.01025 0.10951811 0.018149329 0.078353434 0.23205158 -200.01025 0 2082900 -200.01025 -200.01025 -0.042632425 -0.034551183 -0.002512684 -0.090833408 -200.01025 0 2083000 -200.01025 -200.01025 0.027156001 0.026541068 0.023150283 0.031776654 -200.01025 0 2083100 -200.01025 -200.01025 -0.0033126858 0.001217619 0.0027361407 -0.013891817 -200.01025 0 2083200 -200.01025 -200.01025 0.0037050123 0.006306971 0.0067960455 -0.0019879797 -200.01025 0 2083300 -200.01025 -200.01025 9.2401562e-05 0.0011976459 0.0013137782 -0.0022342194 -200.01025 0 2083400 -200.01025 -200.01025 -0.0021146146 -0.001545036 -0.0015776045 -0.0032212033 -200.01025 0 2083500 -200.01025 -200.01025 9.7918848e-05 0.00010324995 7.2743565e-05 0.00011776302 -200.01025 0 2083528 -200.01025 -200.01025 2.0622096e-05 2.941199e-05 1.1992082e-05 2.0462217e-05 -200.01025 0 Loop time of 10.9775 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 = -200.009972494 -200.010253795 -200.010253795 Force two-norm initial, final = 0.210169 1.94544e-07 Force max component initial, final = 0.189479 1.19358e-07 Final line search alpha, max atom move = 1 1.19358e-07 Iterations, force evaluations = 1039 2078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.242 | 10.242 | 10.242 | 0.0 | 93.30 Neigh | 0.16865 | 0.16865 | 0.16865 | 0.0 | 1.54 Comm | 0.11601 | 0.11601 | 0.11601 | 0.0 | 1.06 Output | 0.00065112 | 0.00065112 | 0.00065112 | 0.0 | 0.01 Modify | 0.0020881 | 0.0020881 | 0.0020881 | 0.0 | 0.02 Other | | 0.4481 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74642 ave 74642 max 74642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74642 Ave neighs/atom = 643.466 Neighbor list builds = 58 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2083528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2083528 -200.04471 -200.04471 -12.150944 30.018393 2.8857046 -69.35693 -200.04471 0 2083600 -200.0453 -200.0453 -3.0513747 -1.2528211 -4.4031226 -3.4981803 -200.0453 0 2083700 -200.04532 -200.04532 -0.44645798 -0.93677268 -0.48106346 0.078462197 -200.04532 0 2083800 -200.04533 -200.04533 -0.10779887 -0.070319948 0.17445572 -0.42753239 -200.04533 0 2083900 -200.04533 -200.04533 0.021931194 -0.0015829829 0.07408788 -0.0067113166 -200.04533 0 2084000 -200.04533 -200.04533 -0.025375896 -0.099174735 0.037967704 -0.014920658 -200.04533 0 2084100 -200.04533 -200.04533 0.029848817 0.012732551 0.027423648 0.049390253 -200.04533 0 2084200 -200.04533 -200.04533 -0.02006413 -0.011082807 -0.016936649 -0.032172934 -200.04533 0 2084300 -200.04533 -200.04533 0.025520516 0.016534853 0.026649874 0.033376822 -200.04533 0 2084400 -200.04533 -200.04533 -0.010836907 -0.0067434886 -0.010317363 -0.015449871 -200.04533 0 2084500 -200.04533 -200.04533 0.0012386533 0.0034195709 0.0018122849 -0.0015158959 -200.04533 0 2084600 -200.04533 -200.04533 -0.0024352614 -0.0024823029 -0.0023135802 -0.0025099011 -200.04533 0 2084700 -200.04533 -200.04533 -0.00016729462 -0.00033626845 -0.00014747561 -1.8139804e-05 -200.04533 0 2084800 -200.04533 -200.04533 -1.0352137e-05 -8.1700232e-05 -6.8501518e-05 0.00011914534 -200.04533 0 2084900 -200.04533 -200.04533 -0.00040697991 -0.00063823812 -0.00048084035 -0.00010186125 -200.04533 0 2085000 -200.04533 -200.04533 -9.9391847e-08 8.1458037e-07 -7.4902172e-07 -3.6373419e-07 -200.04533 0 2085100 -200.04533 -200.04533 -1.3873409e-08 -5.7480015e-08 -4.6749816e-08 6.2609605e-08 -200.04533 0 2085200 -200.04533 -200.04533 2.5213357e-09 6.1427096e-10 3.7309799e-09 3.2187563e-09 -200.04533 0 2085208 -200.04533 -200.04533 -4.0964152e-10 -1.4139694e-10 -5.9001476e-10 -4.9751285e-10 -200.04533 0 Loop time of 17.8385 on 1 procs for 1680 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.044708588 -200.045331346 -200.045331346 Force two-norm initial, final = 0.311293 4.12767e-12 Force max component initial, final = 0.281484 2.39437e-12 Final line search alpha, max atom move = 1 2.39437e-12 Iterations, force evaluations = 1680 3360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.426 | 16.426 | 16.426 | 0.0 | 92.08 Neigh | 0.38441 | 0.38441 | 0.38441 | 0.0 | 2.15 Comm | 0.29004 | 0.29004 | 0.29004 | 0.0 | 1.63 Output | 0.001019 | 0.001019 | 0.001019 | 0.0 | 0.01 Modify | 0.0034349 | 0.0034349 | 0.0034349 | 0.0 | 0.02 Other | | 0.7331 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74702 ave 74702 max 74702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74702 Ave neighs/atom = 643.983 Neighbor list builds = 126 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2085208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2085208 -200.09029 -200.09029 -15.697722 38.338251 4.2415366 -89.672954 -200.09029 0 2085300 -200.09134 -200.09134 -0.27357699 0.84509324 -0.9223685 -0.7434557 -200.09134 0 2085400 -200.09135 -200.09135 -0.034492265 -0.10455334 0.0046105677 -0.0035340214 -200.09135 0 2085500 -200.09135 -200.09135 -0.066389122 -0.10128357 -0.037313259 -0.060570534 -200.09135 0 2085600 -200.09135 -200.09135 -0.011653667 -0.018671887 -0.013141254 -0.0031478608 -200.09135 0 2085700 -200.09135 -200.09135 0.00045783937 0.0012880553 -0.0024724784 0.0025579413 -200.09135 0 2085800 -200.09135 -200.09135 -0.00047810955 -0.00055397378 0.00021515221 -0.0010955071 -200.09135 0 2085900 -200.09135 -200.09135 -3.3215002e-05 1.0561059e-05 -1.5204433e-05 -9.5001632e-05 -200.09135 0 2086000 -200.09135 -200.09135 -6.0715994e-05 -3.1546176e-05 -2.6883489e-05 -0.00012371832 -200.09135 0 2086100 -200.09135 -200.09135 2.1589097e-08 -1.012891e-07 2.6686243e-07 -1.0080605e-07 -200.09135 0 2086200 -200.09135 -200.09135 -8.2354314e-11 4.5602211e-09 -4.8798902e-09 7.2606107e-11 -200.09135 0 2086247 -200.09135 -200.09135 -2.6230777e-09 -7.4021129e-09 1.9631186e-09 -2.4302387e-09 -200.09135 0 Loop time of 10.9975 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 = -200.090288341 -200.091350217 -200.091350217 Force two-norm initial, final = 0.40182 3.31479e-11 Force max component initial, final = 0.363888 3.00268e-11 Final line search alpha, max atom move = 1 3.00268e-11 Iterations, force evaluations = 1039 2077 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.238 | 10.238 | 10.238 | 0.0 | 93.10 Neigh | 0.14886 | 0.14886 | 0.14886 | 0.0 | 1.35 Comm | 0.17478 | 0.17478 | 0.17478 | 0.0 | 1.59 Output | 0.00054622 | 0.00054622 | 0.00054622 | 0.0 | 0.00 Modify | 0.0021033 | 0.0021033 | 0.0021033 | 0.0 | 0.02 Other | | 0.4329 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74742 ave 74742 max 74742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74742 Ave neighs/atom = 644.328 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 : 2086247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2086247 -200.14567 -200.14567 -18.850314 44.992622 6.1273493 -107.67091 -200.14567 0 2086300 -200.14712 -200.14712 -1.303902 0.44152395 -0.53734789 -3.8158822 -200.14712 0 2086400 -200.14722 -200.14722 0.0068101376 0.065116572 0.082475234 -0.12716139 -200.14722 0 2086500 -200.14722 -200.14722 -0.038683143 -0.15400878 0.81018689 -0.77222754 -200.14722 0 2086600 -200.14722 -200.14722 0.006003357 -0.050132886 -0.11225308 0.18039603 -200.14722 0 2086700 -200.14722 -200.14722 0.024442242 0.078670412 0.060955523 -0.06629921 -200.14722 0 2086800 -200.14723 -200.14723 -0.0042284931 0.0029520751 0.00021960927 -0.015857164 -200.14723 0 2086900 -200.14723 -200.14723 -0.006113851 0.0007119807 -0.0053715558 -0.013681978 -200.14723 0 2086953 -200.14723 -200.14723 0.00082803607 -0.00013196412 0.001812747 0.00080332536 -200.14723 0 Loop time of 7.71666 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.145667236 -200.147225006 -200.147225006 Force two-norm initial, final = 0.480996 1.01801e-05 Force max component initial, final = 0.436843 7.3536e-06 Final line search alpha, max atom move = 1 7.3536e-06 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8514 | 6.8514 | 6.8514 | 0.0 | 88.79 Neigh | 0.39712 | 0.39712 | 0.39712 | 0.0 | 5.15 Comm | 0.17155 | 0.17155 | 0.17155 | 0.0 | 2.22 Output | 0.00039721 | 0.00039721 | 0.00039721 | 0.0 | 0.01 Modify | 0.0014267 | 0.0014267 | 0.0014267 | 0.0 | 0.02 Other | | 0.2948 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74802 ave 74802 max 74802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74802 Ave neighs/atom = 644.845 Neighbor list builds = 124 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 : 2086953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2086953 -200.2094 -200.2094 -21.365735 49.397704 8.5451206 -122.04003 -200.2094 0 2087000 -200.21134 -200.21134 -0.41149938 -0.28385085 1.0867097 -2.037357 -200.21134 0 2087100 -200.21143 -200.21143 1.9716196 0.96223045 0.17574674 4.7768815 -200.21143 0 2087200 -200.21144 -200.21144 -0.47064684 0.085387943 0.098856433 -1.5961849 -200.21144 0 2087300 -200.21144 -200.21144 -0.52836871 -0.31678901 -1.009009 -0.25930818 -200.21144 0 2087400 -200.21145 -200.21145 0.017627511 0.1809811 0.16139507 -0.28949364 -200.21145 0 2087500 -200.21145 -200.21145 -0.14451634 -0.28266947 -0.12996714 -0.020912404 -200.21145 0 2087600 -200.21145 -200.21145 0.11934547 0.20942018 0.1190094 0.029606841 -200.21145 0 2087700 -200.21145 -200.21145 -0.019383535 -0.06340002 0.040035 -0.034785586 -200.21145 0 2087786 -200.21145 -200.21145 -0.00033756864 -0.0021881086 -0.00090055706 0.0020759597 -200.21145 0 Loop time of 9.2135 on 1 procs for 833 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.209397183 -200.211445533 -200.211445533 Force two-norm initial, final = 0.543109 1.9796e-05 Force max component initial, final = 0.495035 8.87141e-06 Final line search alpha, max atom move = 1 8.87141e-06 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1713 | 8.1713 | 8.1713 | 0.0 | 88.69 Neigh | 0.50729 | 0.50729 | 0.50729 | 0.0 | 5.51 Comm | 0.16841 | 0.16841 | 0.16841 | 0.0 | 1.83 Output | 0.00045896 | 0.00045896 | 0.00045896 | 0.0 | 0.00 Modify | 0.0017254 | 0.0017254 | 0.0017254 | 0.0 | 0.02 Other | | 0.3643 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74846 ave 74846 max 74846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74846 Ave neighs/atom = 645.224 Neighbor list builds = 180 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 : 2087786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2087786 -200.27952 -200.27952 -23.215075 50.860769 11.592882 -132.09888 -200.27952 0 2087800 -200.28146 -200.28146 0.84107508 3.0564214 3.3555093 -3.8887054 -200.28146 0 2087900 -200.28194 -200.28194 0.22001782 -0.84595064 1.053241 0.45276308 -200.28194 0 2088000 -200.28197 -200.28197 0.6510601 1.7433891 0.32171082 -0.11191965 -200.28197 0 2088100 -200.28198 -200.28198 -0.10396654 0.85050754 -0.08810223 -1.0743049 -200.28198 0 2088200 -200.28198 -200.28198 -0.29802302 -0.39973847 -0.0032828398 -0.49104774 -200.28198 0 2088300 -200.28199 -200.28199 -0.15876507 -0.27185454 -0.046516107 -0.15792455 -200.28199 0 2088400 -200.28199 -200.28199 -0.12604132 -0.053364442 -0.28002592 -0.04473361 -200.28199 0 2088500 -200.28199 -200.28199 0.066907951 0.065672839 0.10043472 0.034616291 -200.28199 0 2088600 -200.28199 -200.28199 0.01294864 -0.055140756 0.058743115 0.035243562 -200.28199 0 2088700 -200.28199 -200.28199 -0.00046585224 0.00058801862 0.0010783561 -0.0030639314 -200.28199 0 2088800 -200.28199 -200.28199 -0.0005712982 0.00040264346 -0.0023309267 0.00021438863 -200.28199 0 2088822 -200.28199 -200.28199 0.0012185452 -0.0033803682 0.0023458269 0.0046901769 -200.28199 0 Loop time of 11.2489 on 1 procs for 1036 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.279518212 -200.281986398 -200.281986398 Force two-norm initial, final = 0.584727 2.64589e-05 Force max component initial, final = 0.535709 1.90243e-05 Final line search alpha, max atom move = 1 1.90243e-05 Iterations, force evaluations = 1036 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.043 | 10.043 | 10.043 | 0.0 | 89.28 Neigh | 0.45713 | 0.45713 | 0.45713 | 0.0 | 4.06 Comm | 0.2599 | 0.2599 | 0.2599 | 0.0 | 2.31 Output | 0.00066447 | 0.00066447 | 0.00066447 | 0.0 | 0.01 Modify | 0.0021152 | 0.0021152 | 0.0021152 | 0.0 | 0.02 Other | | 0.4861 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74986 ave 74986 max 74986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74986 Ave neighs/atom = 646.431 Neighbor list builds = 155 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 : 2088822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2088822 -200.35351 -200.35351 -24.429584 48.964706 14.885911 -137.13937 -200.35351 0 2088900 -200.35616 -200.35616 2.3369256 1.0700095 2.7925358 3.1482315 -200.35616 0 2089000 -200.35624 -200.35624 -0.21805152 -0.1454403 -0.060604017 -0.44811023 -200.35624 0 2089100 -200.35624 -200.35624 -0.15448372 -0.11956919 -0.052835661 -0.2910463 -200.35624 0 2089200 -200.35624 -200.35624 0.022071873 0.031047806 0.029738294 0.0054295177 -200.35624 0 2089300 -200.35624 -200.35624 -0.019362919 -0.02811939 0.00021923059 -0.030188597 -200.35624 0 2089400 -200.35624 -200.35624 -0.0078584933 -0.028741112 0.007404738 -0.0022391058 -200.35624 0 2089500 -200.35624 -200.35624 -0.0042253167 -0.0081958913 0.0013656724 -0.0058457312 -200.35624 0 2089600 -200.35624 -200.35624 0.00054551577 0.00070774863 0.00056464693 0.00036415176 -200.35624 0 2089700 -200.35624 -200.35624 9.9398806e-05 0.00020515638 0.00038334194 -0.00029030191 -200.35624 0 2089800 -200.35624 -200.35624 -0.00013511013 2.8598913e-05 0.00014515822 -0.00057908752 -200.35624 0 2089834 -200.35624 -200.35624 -4.6782871e-08 -7.580883e-07 5.5686596e-07 6.0873731e-08 -200.35624 0 Loop time of 10.8457 on 1 procs for 1012 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.353514882 -200.356244898 -200.356244898 Force two-norm initial, final = 0.602753 9.39311e-08 Force max component initial, final = 0.556006 1.8021e-08 Final line search alpha, max atom move = 0.5 9.01051e-09 Iterations, force evaluations = 1012 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9593 | 9.9593 | 9.9593 | 0.0 | 91.83 Neigh | 0.27253 | 0.27253 | 0.27253 | 0.0 | 2.51 Comm | 0.18969 | 0.18969 | 0.18969 | 0.0 | 1.75 Output | 0.00056672 | 0.00056672 | 0.00056672 | 0.0 | 0.01 Modify | 0.0020711 | 0.0020711 | 0.0020711 | 0.0 | 0.02 Other | | 0.4215 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74826 ave 74826 max 74826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74826 Ave neighs/atom = 645.052 Neighbor list builds = 108 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2089834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2089834 -200.42823 -200.42823 -24.455931 43.63787 18.996842 -136.0025 -200.42823 0 2089900 -200.43088 -200.43088 1.0720273 -13.153239 1.1208586 15.248463 -200.43088 0 2090000 -200.43098 -200.43098 -1.4585898 -0.63709962 -1.0346685 -2.7040014 -200.43098 0 2090100 -200.43099 -200.43099 -0.18978972 -0.48633128 0.34744695 -0.43048485 -200.43099 0 2090200 -200.431 -200.431 -0.038372891 -0.0072660498 -0.010026143 -0.09782648 -200.431 0 2090300 -200.431 -200.431 0.017189789 0.024200658 0.042900053 -0.015531344 -200.431 0 2090400 -200.431 -200.431 -0.059563666 -0.077504027 -0.04028301 -0.060903962 -200.431 0 2090500 -200.431 -200.431 0.049012295 0.052856365 0.0529595 0.041221019 -200.431 0 2090600 -200.431 -200.431 7.4041851e-06 -3.0229713e-05 5.4312735e-05 -1.8704676e-06 -200.431 0 2090662 -200.431 -200.431 -2.3660414e-05 -6.9063398e-05 6.0615357e-05 -6.2533202e-05 -200.431 0 Loop time of 9.05207 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 = -200.428232033 -200.431000186 -200.431000186 Force two-norm initial, final = 0.593494 4.90593e-07 Force max component initial, final = 0.551252 2.79785e-07 Final line search alpha, max atom move = 1 2.79785e-07 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.09 | 8.09 | 8.09 | 0.0 | 89.37 Neigh | 0.43666 | 0.43666 | 0.43666 | 0.0 | 4.82 Comm | 0.16206 | 0.16206 | 0.16206 | 0.0 | 1.79 Output | 0.00047803 | 0.00047803 | 0.00047803 | 0.0 | 0.01 Modify | 0.0016615 | 0.0016615 | 0.0016615 | 0.0 | 0.02 Other | | 0.3612 | | | 3.99 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: 74898 ave 74898 max 74898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74898 Ave neighs/atom = 645.672 Neighbor list builds = 142 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2090662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2090662 -200.49998 -200.49998 -23.142079 34.763862 24.021003 -128.2111 -200.49998 0 2090700 -200.50216 -200.50216 -3.0025294 14.847426 -4.2940188 -19.560996 -200.50216 0 2090800 -200.50249 -200.50249 0.24262872 -3.5283002 0.26457091 3.9916155 -200.50249 0 2090900 -200.50252 -200.50252 0.72370977 0.978979 0.60017109 0.59197921 -200.50252 0 2091000 -200.50252 -200.50252 0.00052263142 0.028575382 -0.14549476 0.11848727 -200.50252 0 2091100 -200.50252 -200.50252 -0.007683795 0.0060775912 -0.040633795 0.011504819 -200.50252 0 2091200 -200.50252 -200.50252 -0.0034009741 0.0016853651 -0.0015917904 -0.010296497 -200.50252 0 2091300 -200.50252 -200.50252 -0.00016748534 -0.00012918461 -6.533995e-05 -0.00030793145 -200.50252 0 2091400 -200.50252 -200.50252 5.8548698e-06 5.9145992e-06 5.8998142e-06 5.7501962e-06 -200.50252 0 2091500 -200.50252 -200.50252 -1.004909e-07 -1.0961291e-07 -1.0327959e-07 -8.8580209e-08 -200.50252 0 2091600 -200.50252 -200.50252 -5.8122779e-10 1.1666819e-09 -3.5369684e-09 6.2660316e-10 -200.50252 0 2091700 -200.50252 -200.50252 -9.6504617e-10 1.4296778e-09 -4.4361431e-10 -3.881202e-09 -200.50252 0 2091708 -200.50252 -200.50252 -3.8331452e-10 -3.1815896e-10 -1.3253748e-09 4.9359023e-10 -200.50252 0 Loop time of 11.1804 on 1 procs for 1046 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.499982113 -200.502521927 -200.502521927 Force two-norm initial, final = 0.556204 8.9598e-12 Force max component initial, final = 0.51954 5.3693e-12 Final line search alpha, max atom move = 1 5.3693e-12 Iterations, force evaluations = 1046 2092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.19 | 10.19 | 10.19 | 0.0 | 91.14 Neigh | 0.31281 | 0.31281 | 0.31281 | 0.0 | 2.80 Comm | 0.1636 | 0.1636 | 0.1636 | 0.0 | 1.46 Output | 0.0006237 | 0.0006237 | 0.0006237 | 0.0 | 0.01 Modify | 0.0021193 | 0.0021193 | 0.0021193 | 0.0 | 0.02 Other | | 0.5116 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74894 ave 74894 max 74894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74894 Ave neighs/atom = 645.638 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 : 2091708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2091708 -200.56475 -200.56475 -20.516657 22.298094 29.570652 -113.41872 -200.56475 0 2091800 -200.56673 -200.56673 1.7519644 3.8403503 -1.8124303 3.2279733 -200.56673 0 2091900 -200.5668 -200.5668 -0.074856625 1.0146669 1.0006223 -2.2398592 -200.5668 0 2092000 -200.56681 -200.56681 0.19842998 -0.069117264 0.45202492 0.21238229 -200.56681 0 2092100 -200.56681 -200.56681 -0.49842597 -0.46473579 -0.31621129 -0.71433082 -200.56681 0 2092200 -200.56681 -200.56681 -0.043087894 -0.040606469 -0.020180002 -0.06847721 -200.56681 0 2092300 -200.56681 -200.56681 -0.016740853 0.0026419249 -0.024220727 -0.028643759 -200.56681 0 2092400 -200.56681 -200.56681 -0.01275935 -0.072377799 0.031484496 0.002615254 -200.56681 0 2092500 -200.56681 -200.56681 0.0022853742 0.00099055541 0.0071778428 -0.0013122757 -200.56681 0 2092595 -200.56681 -200.56681 -1.0572712e-05 -6.2961762e-06 -1.3478039e-05 -1.1943921e-05 -200.56681 0 Loop time of 9.74373 on 1 procs for 887 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.564752107 -200.566808242 -200.566808242 Force two-norm initial, final = 0.491723 8.15084e-08 Force max component initial, final = 0.45949 5.45876e-08 Final line search alpha, max atom move = 1 5.45876e-08 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6641 | 8.6641 | 8.6641 | 0.0 | 88.92 Neigh | 0.49366 | 0.49366 | 0.49366 | 0.0 | 5.07 Comm | 0.18191 | 0.18191 | 0.18191 | 0.0 | 1.87 Output | 0.00051165 | 0.00051165 | 0.00051165 | 0.0 | 0.01 Modify | 0.001771 | 0.001771 | 0.001771 | 0.0 | 0.02 Other | | 0.4018 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74922 ave 74922 max 74922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74922 Ave neighs/atom = 645.879 Neighbor list builds = 186 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 : 2092595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2092595 -200.61861 -200.61861 -17.018033 6.8805969 35.295265 -93.22996 -200.61861 0 2092600 -200.6195 -200.6195 -7.1635136 -10.522917 2.5302157 -13.497839 -200.6195 0 2092700 -200.61994 -200.61994 -0.45453492 -0.60649172 3.5511467 -4.3082597 -200.61994 0 2092800 -200.62001 -200.62001 1.7726449 3.4470858 1.432565 0.43828404 -200.62001 0 2092900 -200.62003 -200.62003 -1.213237 -0.34657065 -1.6212005 -1.6719399 -200.62003 0 2093000 -200.62004 -200.62004 0.039395076 0.049582327 0.084049666 -0.015446763 -200.62004 0 2093100 -200.62004 -200.62004 0.081542206 0.26352711 -0.1025052 0.083604709 -200.62004 0 2093200 -200.62004 -200.62004 0.0011568247 0.0011663492 0.0056612278 -0.0033571027 -200.62004 0 2093300 -200.62004 -200.62004 -0.00034464473 -0.00030640846 -0.00031132175 -0.00041620398 -200.62004 0 2093400 -200.62004 -200.62004 -3.6057595e-06 3.1930042e-05 3.7173259e-05 -7.992058e-05 -200.62004 0 2093478 -200.62004 -200.62004 -4.6664644e-05 -2.9521427e-05 -4.7761156e-05 -6.271135e-05 -200.62004 0 Loop time of 10.4324 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 = -200.618614496 -200.620038112 -200.620038112 Force two-norm initial, final = 0.411602 3.69901e-07 Force max component initial, final = 0.377624 2.54066e-07 Final line search alpha, max atom move = 1 2.54066e-07 Iterations, force evaluations = 883 1765 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5389 | 8.5389 | 8.5389 | 0.0 | 81.85 Neigh | 1.2241 | 1.2241 | 1.2241 | 0.0 | 11.73 Comm | 0.25155 | 0.25155 | 0.25155 | 0.0 | 2.41 Output | 0.00051188 | 0.00051188 | 0.00051188 | 0.0 | 0.00 Modify | 0.0018382 | 0.0018382 | 0.0018382 | 0.0 | 0.02 Other | | 0.4155 | | | 3.98 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: 74914 ave 74914 max 74914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74914 Ave neighs/atom = 645.81 Neighbor list builds = 410 Dangerous builds = 312 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2093478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2093478 -200.65839 -200.65839 -12.379364 -10.248219 41.068159 -67.958032 -200.65839 0 2093500 -200.65907 -200.65907 -0.50041344 -1.2264955 0.73511589 -1.0098608 -200.65907 0 2093600 -200.65917 -200.65917 -0.41845013 -1.4249189 -1.4595745 1.629143 -200.65917 0 2093700 -200.65918 -200.65918 0.029715093 -0.098479601 -0.21351053 0.40113541 -200.65918 0 2093800 -200.65918 -200.65918 -0.2143538 -0.017506329 -0.22270409 -0.40285097 -200.65918 0 2093900 -200.65918 -200.65918 0.017833054 0.024774752 0.017181344 0.011543067 -200.65918 0 2094000 -200.65918 -200.65918 0.018107835 -0.007990454 0.017619582 0.044694377 -200.65918 0 2094100 -200.65918 -200.65918 -0.0021106569 0.0038292052 -0.003030119 -0.0071310568 -200.65918 0 2094200 -200.65918 -200.65918 2.1811547e-06 -1.9197194e-06 0.0001296167 -0.00012115351 -200.65918 0 2094300 -200.65918 -200.65918 -5.3418639e-05 -0.0001117299 -3.5428666e-05 -1.3097355e-05 -200.65918 0 2094400 -200.65918 -200.65918 6.4632161e-06 9.7783762e-06 4.2757087e-06 5.3355635e-06 -200.65918 0 2094472 -200.65918 -200.65918 1.8201979e-07 3.8115535e-07 2.2783573e-07 -6.2931699e-08 -200.65918 0 Loop time of 10.5904 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 = -200.658392869 -200.659181967 -200.659181967 Force two-norm initial, final = 0.328916 2.24221e-09 Force max component initial, final = 0.275218 1.5435e-09 Final line search alpha, max atom move = 1 1.5435e-09 Iterations, force evaluations = 994 1987 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7248 | 9.7248 | 9.7248 | 0.0 | 91.83 Neigh | 0.26796 | 0.26796 | 0.26796 | 0.0 | 2.53 Comm | 0.17227 | 0.17227 | 0.17227 | 0.0 | 1.63 Output | 0.00057316 | 0.00057316 | 0.00057316 | 0.0 | 0.01 Modify | 0.0019832 | 0.0019832 | 0.0019832 | 0.0 | 0.02 Other | | 0.4228 | | | 3.99 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: 74922 ave 74922 max 74922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74922 Ave neighs/atom = 645.879 Neighbor list builds = 94 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2094472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2094472 -200.68226 -200.68226 -7.3815523 -27.641639 45.716075 -40.219092 -200.68226 0 2094500 -200.68253 -200.68253 1.233515 -0.80354741 1.0633214 3.4407709 -200.68253 0 2094600 -200.68256 -200.68256 -1.852209 -1.1809374 -2.4658023 -1.9098872 -200.68256 0 2094700 -200.68257 -200.68257 0.42491676 0.2053486 0.15897725 0.91042442 -200.68257 0 2094800 -200.68258 -200.68258 -0.23401158 -0.058410601 -0.14601679 -0.49760734 -200.68258 0 2094900 -200.68258 -200.68258 -0.075895367 -0.17169423 -0.25809515 0.20210328 -200.68258 0 2095000 -200.68258 -200.68258 0.0050442998 0.00076773922 0.0035337611 0.010831399 -200.68258 0 2095100 -200.68258 -200.68258 -0.00022894903 0.0029070682 -0.0067902472 0.0031963319 -200.68258 0 2095200 -200.68258 -200.68258 8.7676879e-06 6.5040943e-05 -1.9211718e-05 -1.9526161e-05 -200.68258 0 2095261 -200.68258 -200.68258 1.35104e-05 5.5145455e-06 1.7367909e-05 1.7648745e-05 -200.68258 0 Loop time of 8.71668 on 1 procs for 789 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.682261402 -200.682576723 -200.682576723 Force two-norm initial, final = 0.272842 3.3894e-07 Force max component initial, final = 0.185121 8.27272e-08 Final line search alpha, max atom move = 0.5 4.13636e-08 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7471 | 7.7471 | 7.7471 | 0.0 | 88.88 Neigh | 0.48024 | 0.48024 | 0.48024 | 0.0 | 5.51 Comm | 0.15275 | 0.15275 | 0.15275 | 0.0 | 1.75 Output | 0.00046158 | 0.00046158 | 0.00046158 | 0.0 | 0.01 Modify | 0.0015895 | 0.0015895 | 0.0015895 | 0.0 | 0.02 Other | | 0.3345 | | | 3.84 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: 74894 ave 74894 max 74894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74894 Ave neighs/atom = 645.638 Neighbor list builds = 167 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2095261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2095261 -200.69019 -200.69019 -2.2421113 -43.091939 49.008397 -12.642791 -200.69019 0 2095300 -200.69027 -200.69027 0.076204112 0.22807152 -0.70189808 0.7024389 -200.69027 0 2095400 -200.69027 -200.69027 0.17456676 0.089170504 0.020443321 0.41408647 -200.69027 0 2095500 -200.69028 -200.69028 -0.3235589 -0.55003933 -0.26623768 -0.15439969 -200.69028 0 2095600 -200.69028 -200.69028 0.16780975 0.10701956 0.17771728 0.21869241 -200.69028 0 2095700 -200.69028 -200.69028 0.0031471267 0.014342724 -0.029027112 0.024125768 -200.69028 0 2095800 -200.69028 -200.69028 0.0024334061 0.0093934382 0.00091656657 -0.0030097866 -200.69028 0 2095900 -200.69028 -200.69028 0.0028461209 0.0018258033 0.0039543893 0.0027581702 -200.69028 0 2095972 -200.69028 -200.69028 1.4595665e-06 5.8311026e-06 -1.4534548e-05 1.3082145e-05 -200.69028 0 Loop time of 7.42166 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.690185298 -200.690275891 -200.690275891 Force two-norm initial, final = 0.269432 4.99647e-07 Force max component initial, final = 0.198439 1.20937e-07 Final line search alpha, max atom move = 0.5 6.04687e-08 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8259 | 6.8259 | 6.8259 | 0.0 | 91.97 Neigh | 0.050418 | 0.050418 | 0.050418 | 0.0 | 0.68 Comm | 0.21541 | 0.21541 | 0.21541 | 0.0 | 2.90 Output | 0.00043273 | 0.00043273 | 0.00043273 | 0.0 | 0.01 Modify | 0.0014582 | 0.0014582 | 0.0014582 | 0.0 | 0.02 Other | | 0.328 | | | 4.42 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: 74790 ave 74790 max 74790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74790 Ave neighs/atom = 644.741 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 : 2095972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2095972 -200.68391 -200.68391 1.8028975 -56.081462 50.200462 11.289692 -200.68391 0 2096000 -200.68401 -200.68401 -0.12184519 -0.1729574 -0.089821045 -0.10275714 -200.68401 0 2096100 -200.68401 -200.68401 0.012890133 0.0026926985 0.0071897547 0.028787947 -200.68401 0 2096200 -200.68401 -200.68401 0.020647431 0.077278111 0.07042979 -0.085765609 -200.68401 0 2096300 -200.68401 -200.68401 -0.0021284797 -0.002359547 -0.0026249814 -0.0014009107 -200.68401 0 2096400 -200.68401 -200.68401 0.00016886678 0.00075460111 -0.00041615082 0.00016815005 -200.68401 0 2096500 -200.68401 -200.68401 -9.5533247e-06 -1.8528776e-05 -7.4158493e-07 -9.3896135e-06 -200.68401 0 2096600 -200.68401 -200.68401 -6.1729905e-07 -1.2722088e-06 -1.8097639e-06 1.2300756e-06 -200.68401 0 2096700 -200.68401 -200.68401 -1.7540772e-10 3.2481643e-07 -3.2916928e-07 3.8266336e-09 -200.68401 0 2096756 -200.68401 -200.68401 6.7879051e-09 6.2516249e-09 8.4899402e-09 5.6221504e-09 -200.68401 0 Loop time of 8.17284 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 = -200.683913848 -200.684013923 -200.684013923 Force two-norm initial, final = 0.308351 5.78219e-11 Force max component initial, final = 0.227074 3.43654e-11 Final line search alpha, max atom move = 1 3.43654e-11 Iterations, force evaluations = 784 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6913 | 7.6913 | 7.6913 | 0.0 | 94.11 Neigh | 0.03845 | 0.03845 | 0.03845 | 0.0 | 0.47 Comm | 0.13321 | 0.13321 | 0.13321 | 0.0 | 1.63 Output | 0.0004549 | 0.0004549 | 0.0004549 | 0.0 | 0.01 Modify | 0.0015681 | 0.0015681 | 0.0015681 | 0.0 | 0.02 Other | | 0.3078 | | | 3.77 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: 74790 ave 74790 max 74790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74790 Ave neighs/atom = 644.741 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 : 2096756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2096756 -200.66658 -200.66658 5.89187 -63.508676 50.079333 31.104952 -200.66658 0 2096800 -200.66681 -200.66681 -0.88707512 -1.3472525 -1.3371386 0.023165777 -200.66681 0 2096900 -200.66681 -200.66681 -0.27060031 -0.058123631 0.072630429 -0.82630773 -200.66681 0 2097000 -200.66682 -200.66682 0.008262744 -0.32162348 -0.22955051 0.57596223 -200.66682 0 2097100 -200.66682 -200.66682 0.27164397 0.44455257 0.46627408 -0.095894721 -200.66682 0 2097200 -200.66682 -200.66682 0.045777484 0.058826768 0.057833837 0.020671847 -200.66682 0 2097300 -200.66682 -200.66682 0.017315449 0.017853055 0.03003081 0.0040624829 -200.66682 0 2097400 -200.66682 -200.66682 -0.00086075667 -0.00028882337 -0.0010207175 -0.0012727292 -200.66682 0 2097500 -200.66682 -200.66682 -0.0054875588 -0.0046187213 -0.0068232912 -0.0050206638 -200.66682 0 2097585 -200.66682 -200.66682 -7.4722848e-06 -2.7545579e-06 -1.4475123e-06 -1.8214784e-05 -200.66682 0 Loop time of 8.78902 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 = linesearch alpha is zero Energy initial, next-to-last, final = -200.666577398 -200.666817839 -200.666817839 Force two-norm initial, final = 0.351778 2.26211e-07 Force max component initial, final = 0.257151 7.37471e-08 Final line search alpha, max atom move = 0.5 3.68735e-08 Iterations, force evaluations = 829 1657 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0996 | 8.0996 | 8.0996 | 0.0 | 92.16 Neigh | 0.18927 | 0.18927 | 0.18927 | 0.0 | 2.15 Comm | 0.1454 | 0.1454 | 0.1454 | 0.0 | 1.65 Output | 0.00047088 | 0.00047088 | 0.00047088 | 0.0 | 0.01 Modify | 0.0016689 | 0.0016689 | 0.0016689 | 0.0 | 0.02 Other | | 0.3527 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74422 ave 74422 max 74422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74422 Ave neighs/atom = 641.569 Neighbor list builds = 74 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2097585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2097585 -200.68803 -200.68803 -6.9841394 1.3227944 15.001503 -37.276715 -200.68803 0 2097600 -200.6882 -200.6882 0.17009823 -0.094526918 3.0504959 -2.4456743 -200.6882 0 2097700 -200.68825 -200.68825 0.31660911 -0.19441134 -3.2138603 4.3580989 -200.68825 0 2097800 -200.68826 -200.68826 0.38116242 0.1507172 0.37905427 0.6137158 -200.68826 0 2097900 -200.68826 -200.68826 0.097531994 0.10168729 0.05116372 0.13974497 -200.68826 0 2098000 -200.68826 -200.68826 0.00056139164 0.011487313 -0.031998619 0.022195481 -200.68826 0 2098100 -200.68826 -200.68826 0.010049885 0.0076121878 -0.071563586 0.094101052 -200.68826 0 2098200 -200.68826 -200.68826 -0.0096926842 0.030515267 -0.048525623 -0.011067697 -200.68826 0 2098300 -200.68826 -200.68826 0.0020774651 0.00063377491 0.007512515 -0.0019138946 -200.68826 0 2098400 -200.68826 -200.68826 -0.0030811174 -0.0056170042 0.0035658541 -0.0071922022 -200.68826 0 2098457 -200.68826 -200.68826 0.0026716122 -0.0008446547 -0.0020210738 0.010880565 -200.68826 0 Loop time of 9.57692 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 = -200.688025713 -200.688260977 -200.688260977 Force two-norm initial, final = 0.165591 4.71652e-05 Force max component initial, final = 0.150943 4.40624e-05 Final line search alpha, max atom move = 1 4.40624e-05 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.538 | 8.538 | 8.538 | 0.0 | 89.15 Neigh | 0.47623 | 0.47623 | 0.47623 | 0.0 | 4.97 Comm | 0.1863 | 0.1863 | 0.1863 | 0.0 | 1.95 Output | 0.00055289 | 0.00055289 | 0.00055289 | 0.0 | 0.01 Modify | 0.0017478 | 0.0017478 | 0.0017478 | 0.0 | 0.02 Other | | 0.3741 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74418 ave 74418 max 74418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74418 Ave neighs/atom = 641.534 Neighbor list builds = 162 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2098457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2098457 -200.6665 -200.6665 7.2646107 -67.588517 51.028681 38.353668 -200.6665 0 2098500 -200.6668 -200.6668 1.6774976 2.4328609 2.0463037 0.553328 -200.6668 0 2098600 -200.66681 -200.66681 0.18742963 -0.79425767 -0.05702437 1.4135709 -200.66681 0 2098700 -200.66682 -200.66682 0.24978978 -0.40415464 0.14809589 1.0054281 -200.66682 0 2098800 -200.66682 -200.66682 -0.11545654 0.18654796 0.17176811 -0.70468569 -200.66682 0 2098900 -200.66682 -200.66682 0.16006462 0.19168346 0.49078022 -0.20226983 -200.66682 0 2099000 -200.66682 -200.66682 0.032610895 0.0097699749 0.035383327 0.052679384 -200.66682 0 2099100 -200.66682 -200.66682 0.0042441351 0.0034392387 0.0020103883 0.0072827781 -200.66682 0 2099200 -200.66682 -200.66682 -0.00094410675 -0.0015754891 -0.0014068575 0.00015002632 -200.66682 0 2099300 -200.66682 -200.66682 0.0030528079 0.0038106486 0.0031756165 0.0021721585 -200.66682 0 2099400 -200.66682 -200.66682 -0.00020548153 -0.00026045572 -0.00023376737 -0.00012222152 -200.66682 0 2099500 -200.66682 -200.66682 0.0011523302 0.001294997 0.0012919605 0.00087003292 -200.66682 0 2099600 -200.66682 -200.66682 -4.5120363e-09 -1.2112112e-07 1.0762778e-07 -4.2774341e-11 -200.66682 0 2099700 -200.66682 -200.66682 1.41199e-08 3.9715972e-08 -2.3892793e-09 5.0330062e-09 -200.66682 0 2099800 -200.66682 -200.66682 -4.3628494e-11 -1.1261928e-09 5.3703439e-10 4.5827295e-10 -200.66682 0 2099900 -200.66682 -200.66682 7.5941539e-10 1.1737699e-09 1.1895667e-09 -8.5090517e-11 -200.66682 0 2099902 -200.66682 -200.66682 -1.4842933e-09 -9.9242157e-10 -1.9808348e-09 -1.4796236e-09 -200.66682 0 Loop time of 15.4304 on 1 procs for 1445 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.666496707 -200.666820348 -200.666820348 Force two-norm initial, final = 0.377715 1.12245e-11 Force max component initial, final = 0.273666 8.01837e-12 Final line search alpha, max atom move = 1 8.01837e-12 Iterations, force evaluations = 1445 2889 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.055 | 14.055 | 14.055 | 0.0 | 91.08 Neigh | 0.49321 | 0.49321 | 0.49321 | 0.0 | 3.20 Comm | 0.23742 | 0.23742 | 0.23742 | 0.0 | 1.54 Output | 0.00091982 | 0.00091982 | 0.00091982 | 0.0 | 0.01 Modify | 0.0029421 | 0.0029421 | 0.0029421 | 0.0 | 0.02 Other | | 0.6413 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74210 ave 74210 max 74210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74210 Ave neighs/atom = 639.741 Neighbor list builds = 147 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 : 2099902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2099902 -200.64094 -200.64094 8.4168813 -65.969746 46.044409 45.175981 -200.64094 0 2100000 -200.64134 -200.64134 -0.16504437 -2.0267074 0.7585907 0.77298358 -200.64134 0 2100100 -200.64135 -200.64135 0.049722974 0.20210793 0.013771921 -0.066710925 -200.64135 0 2100200 -200.64135 -200.64135 -0.0059371785 0.011898815 0.022239677 -0.051950027 -200.64135 0 2100300 -200.64135 -200.64135 -0.0005408822 0.10149348 0.013473262 -0.11658939 -200.64135 0 2100400 -200.64135 -200.64135 -0.0037594919 0.0066473308 -0.0035777113 -0.014348095 -200.64135 0 2100500 -200.64135 -200.64135 -0.00038991015 0.00072241269 0.00027150332 -0.0021636465 -200.64135 0 2100600 -200.64135 -200.64135 0.0020562513 0.0023796546 0.0010130505 0.0027760488 -200.64135 0 2100665 -200.64135 -200.64135 -0.0001898402 -0.00026613067 -0.00015144705 -0.00015194288 -200.64135 0 Loop time of 8.1162 on 1 procs for 763 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.64094349 -200.641346917 -200.641346917 Force two-norm initial, final = 0.375421 1.38595e-06 Force max component initial, final = 0.267128 1.07812e-06 Final line search alpha, max atom move = 1 1.07812e-06 Iterations, force evaluations = 763 1525 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4427 | 7.4427 | 7.4427 | 0.0 | 91.70 Neigh | 0.19096 | 0.19096 | 0.19096 | 0.0 | 2.35 Comm | 0.15414 | 0.15414 | 0.15414 | 0.0 | 1.90 Output | 0.00041604 | 0.00041604 | 0.00041604 | 0.0 | 0.01 Modify | 0.0015564 | 0.0015564 | 0.0015564 | 0.0 | 0.02 Other | | 0.3264 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74214 ave 74214 max 74214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74214 Ave neighs/atom = 639.776 Neighbor list builds = 66 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 : 2100665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2100665 -200.61499 -200.61499 8.4689782 -59.90129 39.304467 46.003758 -200.61499 0 2100700 -200.61533 -200.61533 0.90114744 -0.51212802 2.4560439 0.75952642 -200.61533 0 2100800 -200.61538 -200.61538 -1.1807732 -0.3076479 -0.24739299 -2.9872788 -200.61538 0 2100900 -200.61539 -200.61539 -0.078451862 -0.34757821 0.11695953 -0.0047369066 -200.61539 0 2101000 -200.61539 -200.61539 -0.009213211 -0.22131611 0.059905526 0.13377095 -200.61539 0 2101100 -200.61539 -200.61539 0.0126211 0.17048531 -0.007343968 -0.12527804 -200.61539 0 2101200 -200.61539 -200.61539 -0.01036291 -0.0080727765 -0.012439769 -0.010576184 -200.61539 0 2101300 -200.61539 -200.61539 -0.0051130022 -0.0045590193 -0.0062036115 -0.0045763759 -200.61539 0 2101400 -200.61539 -200.61539 -0.0028058848 -0.0025952176 -0.002935046 -0.0028873908 -200.61539 0 2101500 -200.61539 -200.61539 0.0017665284 0.0023035625 0.0023131846 0.00068283822 -200.61539 0 2101600 -200.61539 -200.61539 -1.191555e-05 -1.6900694e-05 -1.8155581e-05 -6.9037462e-07 -200.61539 0 2101700 -200.61539 -200.61539 5.0534001e-06 4.8845184e-06 5.5557654e-06 4.7199165e-06 -200.61539 0 2101759 -200.61539 -200.61539 -8.0057385e-09 7.667873e-08 7.3830063e-08 -1.7452601e-07 -200.61539 0 Loop time of 11.7316 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 = linesearch alpha is zero Energy initial, next-to-last, final = -200.61499095 -200.615386944 -200.615386944 Force two-norm initial, final = 0.346824 2.59606e-09 Force max component initial, final = 0.242571 7.06663e-10 Final line search alpha, max atom move = 0.5 3.53332e-10 Iterations, force evaluations = 1094 2187 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.762 | 10.762 | 10.762 | 0.0 | 91.73 Neigh | 0.28822 | 0.28822 | 0.28822 | 0.0 | 2.46 Comm | 0.16151 | 0.16151 | 0.16151 | 0.0 | 1.38 Output | 0.00062823 | 0.00062823 | 0.00062823 | 0.0 | 0.01 Modify | 0.0022092 | 0.0022092 | 0.0022092 | 0.0 | 0.02 Other | | 0.5172 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74146 ave 74146 max 74146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74146 Ave neighs/atom = 639.19 Neighbor list builds = 104 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 : 2101759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2101759 -200.59162 -200.59162 7.5332875 -50.81195 31.823941 41.587872 -200.59162 0 2101800 -200.59191 -200.59191 0.10564088 0.95118652 -1.0945676 0.46030375 -200.59191 0 2101900 -200.59193 -200.59193 0.60345614 -0.40919792 0.5650149 1.6545514 -200.59193 0 2102000 -200.59193 -200.59193 -0.16088399 -0.27663382 0.094371061 -0.30038922 -200.59193 0 2102100 -200.59193 -200.59193 -0.0480212 0.10776727 -0.12220048 -0.12963039 -200.59193 0 2102200 -200.59193 -200.59193 -0.044224458 -0.05145088 -0.03991167 -0.041310825 -200.59193 0 2102300 -200.59193 -200.59193 0.0034043858 -0.0088298863 0.083260272 -0.064217228 -200.59193 0 2102400 -200.59194 -200.59194 -0.023812432 -0.032870962 -0.028951634 -0.0096147006 -200.59194 0 2102500 -200.59194 -200.59194 -0.007874854 -0.0058079401 0.0076118721 -0.025428494 -200.59194 0 2102600 -200.59194 -200.59194 -0.00032689245 -0.00080408672 -0.0022944411 0.0021178505 -200.59194 0 2102700 -200.59194 -200.59194 -0.0015677401 0.0033108168 0.00014544461 -0.0081594817 -200.59194 0 2102800 -200.59194 -200.59194 -0.00070694184 0.00028597855 0.00084393196 -0.003250736 -200.59194 0 2102900 -200.59194 -200.59194 -7.7596481e-05 2.2625766e-05 -5.5142454e-05 -0.00020027275 -200.59194 0 2103000 -200.59194 -200.59194 -2.2766337e-09 -3.9323248e-08 -1.1120648e-07 1.4369983e-07 -200.59194 0 2103048 -200.59194 -200.59194 -6.4091242e-09 -5.5223572e-08 1.0119739e-07 -6.5201188e-08 -200.59194 0 Loop time of 13.5909 on 1 procs for 1289 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.591624233 -200.591935013 -200.591935013 Force two-norm initial, final = 0.297432 5.52054e-10 Force max component initial, final = 0.205776 4.09778e-10 Final line search alpha, max atom move = 1 4.09778e-10 Iterations, force evaluations = 1289 2578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.73 | 12.73 | 12.73 | 0.0 | 93.66 Neigh | 0.10168 | 0.10168 | 0.10168 | 0.0 | 0.75 Comm | 0.2236 | 0.2236 | 0.2236 | 0.0 | 1.65 Output | 0.00076175 | 0.00076175 | 0.00076175 | 0.0 | 0.01 Modify | 0.0026031 | 0.0026031 | 0.0026031 | 0.0 | 0.02 Other | | 0.5326 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74186 ave 74186 max 74186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74186 Ave neighs/atom = 639.534 Neighbor list builds = 36 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2103048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2103048 -200.57315 -200.57315 6.498753 -37.846719 23.377209 33.965769 -200.57315 0 2103100 -200.57334 -200.57334 -0.34112337 -0.56290202 -0.40679685 -0.053671224 -200.57334 0 2103200 -200.57335 -200.57335 0.11714701 0.28596697 0.25154697 -0.1860729 -200.57335 0 2103300 -200.57335 -200.57335 0.15183887 0.31959989 -0.017335425 0.15325215 -200.57335 0 2103400 -200.57335 -200.57335 0.023674519 0.10362737 -0.045212029 0.012608215 -200.57335 0 2103500 -200.57335 -200.57335 0.020180255 0.045784468 0.0061293447 0.0086269519 -200.57335 0 2103600 -200.57335 -200.57335 -0.030967985 -0.014811283 -0.051393898 -0.026698775 -200.57335 0 2103700 -200.57335 -200.57335 0.0029479449 0.0015298071 0.0058455838 0.0014684438 -200.57335 0 2103744 -200.57335 -200.57335 0.0068474979 0.014920298 0.007622299 -0.0020001029 -200.57335 0 Loop time of 7.35887 on 1 procs for 696 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 = -200.573154872 -200.57334919 -200.57334919 Force two-norm initial, final = 0.228267 7.06107e-05 Force max component initial, final = 0.15328 6.04433e-05 Final line search alpha, max atom move = 1 6.04433e-05 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.83 | 6.83 | 6.83 | 0.0 | 92.81 Neigh | 0.1149 | 0.1149 | 0.1149 | 0.0 | 1.56 Comm | 0.11111 | 0.11111 | 0.11111 | 0.0 | 1.51 Output | 0.00043893 | 0.00043893 | 0.00043893 | 0.0 | 0.01 Modify | 0.001483 | 0.001483 | 0.001483 | 0.0 | 0.02 Other | | 0.3009 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74142 ave 74142 max 74142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74142 Ave neighs/atom = 639.155 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 : 2103744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2103744 -200.56122 -200.56122 3.9707272 -23.767418 14.399038 21.280562 -200.56122 0 2103800 -200.56129 -200.56129 0.15198356 -0.079322681 -0.33879376 0.87406713 -200.56129 0 2103900 -200.5613 -200.5613 -0.061239844 0.36110573 -0.090691248 -0.45413401 -200.5613 0 2104000 -200.5613 -200.5613 -0.078633526 -0.23600338 0.035919978 -0.035817173 -200.5613 0 2104100 -200.5613 -200.5613 -0.00021860801 0.0087620424 0.0093283453 -0.018746212 -200.5613 0 2104200 -200.5613 -200.5613 -0.051623113 -0.048776683 -0.049926355 -0.056166301 -200.5613 0 2104300 -200.5613 -200.5613 0.02085586 0.021133031 0.0045894802 0.03684507 -200.5613 0 2104400 -200.5613 -200.5613 0.0010465264 -0.0039706125 0.00065377251 0.0064564191 -200.5613 0 2104500 -200.5613 -200.5613 -0.012446039 0.0034148412 -0.0089585902 -0.031794369 -200.5613 0 2104589 -200.5613 -200.5613 -0.00071757444 -0.0012576758 -2.7936245e-05 -0.00086711122 -200.5613 0 Loop time of 8.87886 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 = -200.56121613 -200.561297009 -200.561297009 Force two-norm initial, final = 0.142847 9.45323e-06 Force max component initial, final = 0.0962641 5.09472e-06 Final line search alpha, max atom move = 1 5.09472e-06 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2989 | 8.2989 | 8.2989 | 0.0 | 93.47 Neigh | 0.074732 | 0.074732 | 0.074732 | 0.0 | 0.84 Comm | 0.12081 | 0.12081 | 0.12081 | 0.0 | 1.36 Output | 0.00047803 | 0.00047803 | 0.00047803 | 0.0 | 0.01 Modify | 0.0017173 | 0.0017173 | 0.0017173 | 0.0 | 0.02 Other | | 0.3822 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74138 ave 74138 max 74138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74138 Ave neighs/atom = 639.121 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 : 2104589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2104589 -200.55678 -200.55678 1.7955843 -8.7321466 5.3262904 8.7926092 -200.55678 0 2104600 -200.55679 -200.55679 -0.1520203 0.10295959 -0.27503811 -0.28398239 -200.55679 0 2104700 -200.55679 -200.55679 -0.15051481 -0.25796652 -0.18570653 -0.0078713909 -200.55679 0 2104800 -200.55679 -200.55679 0.020618566 0.032797239 0.054916018 -0.025857558 -200.55679 0 2104900 -200.55679 -200.55679 -0.1164269 -0.10619064 -0.12473488 -0.11835518 -200.55679 0 2105000 -200.55679 -200.55679 0.013264571 0.018470467 0.013056456 0.00826679 -200.55679 0 2105100 -200.55679 -200.55679 0.016157544 0.0048031852 0.053654138 -0.0099846901 -200.55679 0 2105200 -200.55679 -200.55679 0.024426434 0.023961661 0.04034813 0.0089695099 -200.55679 0 2105300 -200.55679 -200.55679 -0.0073605824 -0.0049585823 -0.00014691423 -0.016976251 -200.55679 0 2105400 -200.55679 -200.55679 -0.00046767133 -0.002584351 -0.0031038672 0.0042852042 -200.55679 0 2105500 -200.55679 -200.55679 0.0025378733 0.0030066849 0.0038659556 0.00074097941 -200.55679 0 2105600 -200.55679 -200.55679 -0.00012308153 0.00048310375 0.0020848294 -0.0029371777 -200.55679 0 2105684 -200.55679 -200.55679 0.0003710623 0.0020206203 -0.00036432206 -0.00054311135 -200.55679 0 Loop time of 11.4355 on 1 procs for 1095 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.556779256 -200.556793476 -200.556793476 Force two-norm initial, final = 0.05511 9.90471e-06 Force max component initial, final = 0.0356136 8.18485e-06 Final line search alpha, max atom move = 1 8.18485e-06 Iterations, force evaluations = 1095 2190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.726 | 10.726 | 10.726 | 0.0 | 93.80 Neigh | 0.031929 | 0.031929 | 0.031929 | 0.0 | 0.28 Comm | 0.20626 | 0.20626 | 0.20626 | 0.0 | 1.80 Output | 0.0006206 | 0.0006206 | 0.0006206 | 0.0 | 0.01 Modify | 0.0022259 | 0.0022259 | 0.0022259 | 0.0 | 0.02 Other | | 0.4684 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74170 ave 74170 max 74170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74170 Ave neighs/atom = 639.397 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 : 2105684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2105684 -200.56017 -200.56017 -1.0827487 6.551778 -3.9758478 -5.8241764 -200.56017 0 2105700 -200.56017 -200.56017 0.208206 1.2662114 -0.72315862 0.081565189 -200.56017 0 2105800 -200.56018 -200.56018 -0.029889604 -0.014584266 -0.027588704 -0.04749584 -200.56018 0 2105900 -200.56018 -200.56018 0.022434219 0.045389592 0.08314817 -0.061235105 -200.56018 0 2106000 -200.56018 -200.56018 -0.029539197 -0.082911832 0.001505068 -0.0072108261 -200.56018 0 2106100 -200.56018 -200.56018 -0.00080590755 -0.0067406913 -0.00045985387 0.0047828225 -200.56018 0 2106200 -200.56018 -200.56018 -0.010201924 -0.033140409 0.024390059 -0.02185542 -200.56018 0 2106300 -200.56018 -200.56018 0.00089825318 0.0016414122 0.0013473079 -0.00029396055 -200.56018 0 2106390 -200.56018 -200.56018 -3.1214362e-06 -3.6846406e-06 6.55729e-06 -1.2236958e-05 -200.56018 0 Loop time of 7.39274 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.560167039 -200.560175232 -200.560175232 Force two-norm initial, final = 0.0394022 1.96833e-06 Force max component initial, final = 0.0265376 3.98699e-07 Final line search alpha, max atom move = 0.5 1.99349e-07 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9735 | 6.9735 | 6.9735 | 0.0 | 94.33 Neigh | 0.023617 | 0.023617 | 0.023617 | 0.0 | 0.32 Comm | 0.082944 | 0.082944 | 0.082944 | 0.0 | 1.12 Output | 0.00040102 | 0.00040102 | 0.00040102 | 0.0 | 0.01 Modify | 0.0014277 | 0.0014277 | 0.0014277 | 0.0 | 0.02 Other | | 0.3108 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74162 ave 74162 max 74162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74162 Ave neighs/atom = 639.328 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2106390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2106390 -200.57112 -200.57112 -3.4484125 21.635004 -12.908078 -19.072163 -200.57112 0 2106400 -200.57117 -200.57117 2.6547947 3.3106736 -0.18447199 4.8381823 -200.57117 0 2106500 -200.57119 -200.57119 0.021791145 -0.014949322 0.033637381 0.046685377 -200.57119 0 2106600 -200.57119 -200.57119 -0.00035871688 -0.061018513 0.0019504925 0.05799187 -200.57119 0 2106700 -200.57119 -200.57119 -0.079984671 0.0039008671 -0.10682443 -0.13703045 -200.57119 0 2106800 -200.57119 -200.57119 0.015560268 -0.022520606 0.037970136 0.031231274 -200.57119 0 2106900 -200.57119 -200.57119 0.0046949199 0.0071872422 0.0074419122 -0.0005443946 -200.57119 0 2107000 -200.57119 -200.57119 0.00070747745 0.00022812577 0.0014149203 0.00047938625 -200.57119 0 2107100 -200.57119 -200.57119 1.0509274e-08 1.1630164e-06 -1.6605961e-06 5.2910749e-07 -200.57119 0 2107200 -200.57119 -200.57119 -6.381361e-07 -3.6053348e-06 -1.2081482e-06 2.8990747e-06 -200.57119 0 2107300 -200.57119 -200.57119 7.0533035e-07 9.1934484e-07 5.1602765e-07 6.8061856e-07 -200.57119 0 2107400 -200.57119 -200.57119 -6.2719437e-08 -2.3044355e-08 2.0227048e-07 -3.6738444e-07 -200.57119 0 2107500 -200.57119 -200.57119 2.4472014e-09 5.7317417e-09 3.4906012e-08 -3.3296149e-08 -200.57119 0 2107600 -200.57119 -200.57119 1.9770602e-09 1.9165151e-09 1.4774047e-09 2.5372608e-09 -200.57119 0 2107621 -200.57119 -200.57119 -8.3957902e-10 1.2130984e-09 -7.7480362e-10 -2.9570319e-09 -200.57119 0 Loop time of 12.9225 on 1 procs for 1231 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.571121614 -200.571187841 -200.571187841 Force two-norm initial, final = 0.128958 2.21116e-11 Force max component initial, final = 0.0876309 1.19777e-11 Final line search alpha, max atom move = 1 1.19777e-11 Iterations, force evaluations = 1231 2461 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.12 | 12.12 | 12.12 | 0.0 | 93.79 Neigh | 0.091295 | 0.091295 | 0.091295 | 0.0 | 0.71 Comm | 0.25081 | 0.25081 | 0.25081 | 0.0 | 1.94 Output | 0.0090148 | 0.0090148 | 0.0090148 | 0.0 | 0.07 Modify | 0.0025373 | 0.0025373 | 0.0025373 | 0.0 | 0.02 Other | | 0.4493 | | | 3.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74154 ave 74154 max 74154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74154 Ave neighs/atom = 639.259 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 : 2107621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2107621 -200.58874 -200.58874 -5.9482221 35.190138 -21.897155 -31.13765 -200.58874 0 2107700 -200.58891 -200.58891 -3.1399025 -2.3168677 -2.15692 -4.9459198 -200.58891 0 2107800 -200.58891 -200.58891 0.035009015 -0.012502879 0.0036325444 0.11389738 -200.58891 0 2107900 -200.58891 -200.58891 -0.0075035839 -0.0067228029 0.0021292267 -0.017917176 -200.58891 0 2108000 -200.58891 -200.58891 0.016226656 0.015517604 0.017726533 0.015435831 -200.58891 0 2108100 -200.58891 -200.58891 3.0954886e-07 -2.0647867e-05 4.9351354e-05 -2.777484e-05 -200.58891 0 2108200 -200.58891 -200.58891 -1.8275962e-08 -9.1445452e-08 6.9840792e-08 -3.3223226e-08 -200.58891 0 2108300 -200.58891 -200.58891 -1.7527642e-08 -2.2860053e-08 -1.031661e-07 7.3443221e-08 -200.58891 0 2108336 -200.58891 -200.58891 -1.8571009e-09 -2.5413381e-09 -3.7452236e-09 7.1525915e-10 -200.58891 0 Loop time of 7.59535 on 1 procs for 715 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.588739397 -200.588910398 -200.588910398 Force two-norm initial, final = 0.211462 2.45508e-11 Force max component initial, final = 0.142531 1.51704e-11 Final line search alpha, max atom move = 1 1.51704e-11 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0669 | 7.0669 | 7.0669 | 0.0 | 93.04 Neigh | 0.1309 | 0.1309 | 0.1309 | 0.0 | 1.72 Comm | 0.13009 | 0.13009 | 0.13009 | 0.0 | 1.71 Output | 0.00040197 | 0.00040197 | 0.00040197 | 0.0 | 0.01 Modify | 0.0014706 | 0.0014706 | 0.0014706 | 0.0 | 0.02 Other | | 0.2656 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9370 ave 9370 max 9370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74126 ave 74126 max 74126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74126 Ave neighs/atom = 639.017 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 : 2108336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2108336 -200.61148 -200.61148 -7.3929831 47.669041 -30.048838 -39.799152 -200.61148 0 2108400 -200.61175 -200.61175 0.54323223 1.6953017 -0.77197223 0.70636723 -200.61175 0 2108500 -200.61177 -200.61177 0.21898226 0.49530677 0.15197836 0.0096616521 -200.61177 0 2108600 -200.61177 -200.61177 0.052600467 -0.28891647 0.089250738 0.35746713 -200.61177 0 2108700 -200.61177 -200.61177 -0.035057677 -0.013970448 -0.045070475 -0.046132108 -200.61177 0 2108800 -200.61177 -200.61177 -0.0020821445 -0.011256409 -6.1258553e-05 0.005071234 -200.61177 0 2108900 -200.61177 -200.61177 -0.023104385 -0.033615357 -0.024422737 -0.011275062 -200.61177 0 2109000 -200.61177 -200.61177 0.0047074305 0.003275325 0.0066512892 0.0041956773 -200.61177 0 2109100 -200.61177 -200.61177 0.0012668731 0.0014666666 -0.0034282211 0.0057621739 -200.61177 0 2109200 -200.61177 -200.61177 -0.00032911375 -0.00045659584 -0.00043988758 -9.0857829e-05 -200.61177 0 2109300 -200.61177 -200.61177 -3.1354449e-05 -9.5286923e-06 -4.3996269e-06 -8.0135028e-05 -200.61177 0 2109363 -200.61177 -200.61177 -6.1567855e-06 -2.6446043e-05 -2.5118146e-05 3.3093833e-05 -200.61177 0 Loop time of 10.8899 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 = -200.611481093 -200.611768487 -200.611768487 Force two-norm initial, final = 0.281251 2.00038e-07 Force max component initial, final = 0.193064 1.34045e-07 Final line search alpha, max atom move = 1 1.34045e-07 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.077 | 10.077 | 10.077 | 0.0 | 92.53 Neigh | 0.21842 | 0.21842 | 0.21842 | 0.0 | 2.01 Comm | 0.17232 | 0.17232 | 0.17232 | 0.0 | 1.58 Output | 0.00057793 | 0.00057793 | 0.00057793 | 0.0 | 0.01 Modify | 0.0021152 | 0.0021152 | 0.0021152 | 0.0 | 0.02 Other | | 0.4199 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73926 ave 73926 max 73926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73926 Ave neighs/atom = 637.293 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2109363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2109363 -200.63713 -200.63713 -8.5279191 56.978667 -37.603853 -44.958571 -200.63713 0 2109400 -200.63748 -200.63748 -1.2269533 -1.8697347 -0.74223164 -1.0688937 -200.63748 0 2109500 -200.63751 -200.63751 1.3752287 1.039667 0.97995754 2.1060616 -200.63751 0 2109600 -200.63751 -200.63751 -0.056236572 0.034357023 0.077255564 -0.2803223 -200.63751 0 2109700 -200.63751 -200.63751 -0.0015069161 -0.0059093094 -0.0067662143 0.0081547754 -200.63751 0 2109800 -200.63751 -200.63751 -0.0021944026 -0.0035314948 -0.0015791129 -0.0014726002 -200.63751 0 2109900 -200.63751 -200.63751 0.00035331359 -2.9511643e-05 0.0005394272 0.00055002521 -200.63751 0 2110000 -200.63751 -200.63751 0.00035450254 0.00047970137 0.00077797608 -0.00019416984 -200.63751 0 2110100 -200.63751 -200.63751 -7.4106133e-05 0.00092376983 0.00078327979 -0.001929368 -200.63751 0 2110155 -200.63751 -200.63751 -1.2941946e-06 -1.3220518e-06 -1.2991809e-06 -1.2613512e-06 -200.63751 0 Loop time of 8.36922 on 1 procs for 792 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.637134211 -200.637511279 -200.637511279 Force two-norm initial, final = 0.333012 9.44856e-09 Force max component initial, final = 0.230753 5.35191e-09 Final line search alpha, max atom move = 1 5.35191e-09 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7333 | 7.7333 | 7.7333 | 0.0 | 92.40 Neigh | 0.13834 | 0.13834 | 0.13834 | 0.0 | 1.65 Comm | 0.13725 | 0.13725 | 0.13725 | 0.0 | 1.64 Output | 0.00045395 | 0.00045395 | 0.00045395 | 0.0 | 0.01 Modify | 0.0016072 | 0.0016072 | 0.0016072 | 0.0 | 0.02 Other | | 0.3582 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74170 ave 74170 max 74170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74170 Ave neighs/atom = 639.397 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2110155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2110155 -200.66283 -200.66283 -8.3804916 63.480237 -44.064645 -44.557067 -200.66283 0 2110200 -200.6632 -200.6632 -0.26658911 0.96360699 -0.39841632 -1.364958 -200.6632 0 2110300 -200.66322 -200.66322 0.03618943 0.35255518 -0.18043558 -0.063551306 -200.66322 0 2110400 -200.66322 -200.66322 0.18757828 0.41951685 0.061610126 0.081607864 -200.66322 0 2110500 -200.66322 -200.66322 -0.0046557 -0.062342633 -0.014341822 0.062717355 -200.66322 0 2110600 -200.66322 -200.66322 -0.0062992669 -0.012448814 -0.0099897567 0.0035407703 -200.66322 0 2110635 -200.66322 -200.66322 0.00040687919 0.00018775506 0.0035327235 -0.002499841 -200.66322 0 Loop time of 5.24652 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 = -200.662827761 -200.663224574 -200.663224574 Force two-norm initial, final = 0.363023 2.65474e-05 Force max component initial, final = 0.257067 1.4309e-05 Final line search alpha, max atom move = 1 1.4309e-05 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7009 | 4.7009 | 4.7009 | 0.0 | 89.60 Neigh | 0.21891 | 0.21891 | 0.21891 | 0.0 | 4.17 Comm | 0.085649 | 0.085649 | 0.085649 | 0.0 | 1.63 Output | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 0.01 Modify | 0.00097466 | 0.00097466 | 0.00097466 | 0.0 | 0.02 Other | | 0.2398 | | | 4.57 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: 74146 ave 74146 max 74146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74146 Ave neighs/atom = 639.19 Neighbor list builds = 88 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2110635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2110635 -200.68511 -200.68511 -7.3347858 65.980026 -49.233749 -38.750634 -200.68511 0 2110700 -200.68543 -200.68543 0.4962243 0.75865406 -0.074421532 0.80444036 -200.68543 0 2110800 -200.68544 -200.68544 0.23362895 0.62279684 -0.19464951 0.27273953 -200.68544 0 2110900 -200.68544 -200.68544 -0.59774037 -0.99497817 -0.71876275 -0.079480183 -200.68544 0 2111000 -200.68544 -200.68544 -0.12335239 -0.082771168 -0.11838576 -0.16890025 -200.68544 0 2111100 -200.68544 -200.68544 0.00052667446 -0.0073025853 -0.016814688 0.025697297 -200.68544 0 2111200 -200.68544 -200.68544 -0.00011437141 0.00014970689 0.00029829664 -0.00079111777 -200.68544 0 2111300 -200.68544 -200.68544 -0.00014298947 0.00013162119 4.2475471e-05 -0.00060306508 -200.68544 0 2111400 -200.68544 -200.68544 6.4005028e-06 1.8315245e-05 -8.4595146e-06 9.3457779e-06 -200.68544 0 2111500 -200.68544 -200.68544 6.4567513e-06 1.1273521e-05 1.5343788e-06 6.5623543e-06 -200.68544 0 2111600 -200.68544 -200.68544 1.4394581e-07 6.9650359e-06 -5.1388247e-06 -1.3943737e-06 -200.68544 0 2111700 -200.68544 -200.68544 4.0780311e-07 -7.4179388e-08 5.0614774e-08 1.2469739e-06 -200.68544 0 2111800 -200.68544 -200.68544 -5.0406101e-08 -4.5440662e-08 -5.2262838e-08 -5.3514804e-08 -200.68544 0 2111865 -200.68544 -200.68544 4.3405238e-09 5.0573829e-09 3.4340851e-09 4.5301033e-09 -200.68544 0 Loop time of 12.9313 on 1 procs for 1230 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.685112203 -200.685442736 -200.685442736 Force two-norm initial, final = 0.369768 3.09357e-11 Force max component initial, final = 0.267173 2.04693e-11 Final line search alpha, max atom move = 1 2.04693e-11 Iterations, force evaluations = 1230 2459 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.025 | 12.025 | 12.025 | 0.0 | 92.99 Neigh | 0.13514 | 0.13514 | 0.13514 | 0.0 | 1.05 Comm | 0.24282 | 0.24282 | 0.24282 | 0.0 | 1.88 Output | 0.017042 | 0.017042 | 0.017042 | 0.0 | 0.13 Modify | 0.0025523 | 0.0025523 | 0.0025523 | 0.0 | 0.02 Other | | 0.5091 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74358 ave 74358 max 74358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74358 Ave neighs/atom = 641.017 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 : 2111865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2111865 -200.70016 -200.70016 -4.680399 64.270323 -52.579866 -25.731654 -200.70016 0 2111900 -200.70036 -200.70036 0.60438522 0.41089283 -0.20435645 1.6066193 -200.70036 0 2112000 -200.70036 -200.70036 -0.056306407 -0.019629 -0.28866083 0.13937061 -200.70036 0 2112100 -200.70036 -200.70036 0.11693324 0.12227834 -0.10485902 0.33338039 -200.70036 0 2112200 -200.70036 -200.70036 0.02340305 0.0093204178 -0.097432095 0.15832083 -200.70036 0 2112300 -200.70037 -200.70037 0.00026891299 0.0061400573 -0.0042955574 -0.0010377609 -200.70037 0 2112400 -200.70037 -200.70037 -0.0047294695 -0.0025121683 -0.0062420734 -0.005434167 -200.70037 0 2112500 -200.70037 -200.70037 0.00035232414 -0.00018648966 -0.001379791 0.0026232531 -200.70037 0 2112600 -200.70037 -200.70037 -0.00012392626 -0.0021393507 0.00051183138 0.0012557406 -200.70037 0 2112700 -200.70037 -200.70037 6.8684919e-06 4.5364467e-05 -4.5500735e-05 2.0741743e-05 -200.70037 0 2112800 -200.70037 -200.70037 8.675511e-09 -7.5277291e-09 1.6457202e-08 1.709706e-08 -200.70037 0 2112821 -200.70037 -200.70037 1.6816346e-07 1.3320495e-07 1.5409078e-08 3.5587634e-07 -200.70037 0 Loop time of 10.0573 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 = -200.700162076 -200.700365083 -200.700365083 Force two-norm initial, final = 0.352646 1.54301e-09 Force max component initial, final = 0.260233 1.44106e-09 Final line search alpha, max atom move = 1 1.44106e-09 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4245 | 9.4245 | 9.4245 | 0.0 | 93.71 Neigh | 0.061841 | 0.061841 | 0.061841 | 0.0 | 0.61 Comm | 0.17863 | 0.17863 | 0.17863 | 0.0 | 1.78 Output | 0.00058174 | 0.00058174 | 0.00058174 | 0.0 | 0.01 Modify | 0.0019579 | 0.0019579 | 0.0019579 | 0.0 | 0.02 Other | | 0.3898 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74734 ave 74734 max 74734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74734 Ave neighs/atom = 644.259 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2112821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2112821 -200.70423 -200.70423 -1.4145229 57.238254 -54.277611 -7.2042112 -200.70423 0 2112900 -200.70432 -200.70432 0.061599786 0.22073704 -0.105979 0.070041319 -200.70432 0 2113000 -200.70432 -200.70432 0.060619452 -0.34208044 0.32321037 0.20072843 -200.70432 0 2113100 -200.70432 -200.70432 0.010483318 0.019411417 0.0085589889 0.003479548 -200.70432 0 2113200 -200.70432 -200.70432 3.6486868e-05 -1.5924001e-05 7.598948e-05 4.9395125e-05 -200.70432 0 2113286 -200.70432 -200.70432 -9.4087791e-08 -8.0126189e-08 -1.0613235e-07 -9.6004834e-08 -200.70432 0 Loop time of 4.86611 on 1 procs for 465 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.704228594 -200.704323671 -200.704323671 Force two-norm initial, final = 0.320803 4.17275e-09 Force max component initial, final = 0.231752 1.1399e-09 Final line search alpha, max atom move = 0.5 5.69948e-10 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5196 | 4.5196 | 4.5196 | 0.0 | 92.88 Neigh | 0.035761 | 0.035761 | 0.035761 | 0.0 | 0.73 Comm | 0.066284 | 0.066284 | 0.066284 | 0.0 | 1.36 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.00 Modify | 0.0090621 | 0.0090621 | 0.0090621 | 0.0 | 0.19 Other | | 0.2352 | | | 4.83 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: 74746 ave 74746 max 74746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74746 Ave neighs/atom = 644.362 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 : 2113286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2113286 -200.6942 -200.6942 3.5141209 46.294671 -53.327192 17.574884 -200.6942 0 2113300 -200.6943 -200.6943 -2.8526992 -7.2236405 -3.7330646 2.3986074 -200.6943 0 2113400 -200.69432 -200.69432 -0.31994453 -0.40828149 -0.30122215 -0.25032995 -200.69432 0 2113500 -200.69432 -200.69432 -0.063327917 -0.052149869 0.10103401 -0.23886789 -200.69432 0 2113600 -200.69432 -200.69432 -0.0024120185 -0.0013714032 0.0031547537 -0.0090194061 -200.69432 0 2113700 -200.69432 -200.69432 -0.0010631166 0.0012704002 0.0036275569 -0.0080873069 -200.69432 0 2113800 -200.69432 -200.69432 -0.000132256 -3.2963485e-05 5.551914e-05 -0.00041932365 -200.69432 0 2113804 -200.69432 -200.69432 -0.0001006062 -5.6394526e-05 -1.6616738e-05 -0.00022880733 -200.69432 0 Loop time of 5.46927 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 = -200.69419698 -200.694318204 -200.694318204 Force two-norm initial, final = 0.295057 1.23531e-06 Force max component initial, final = 0.215914 9.26369e-07 Final line search alpha, max atom move = 1 9.26369e-07 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1259 | 5.1259 | 5.1259 | 0.0 | 93.72 Neigh | 0.050951 | 0.050951 | 0.050951 | 0.0 | 0.93 Comm | 0.073454 | 0.073454 | 0.073454 | 0.0 | 1.34 Output | 0.00032377 | 0.00032377 | 0.00032377 | 0.0 | 0.01 Modify | 0.00099921 | 0.00099921 | 0.00099921 | 0.0 | 0.02 Other | | 0.2176 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74830 ave 74830 max 74830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74830 Ave neighs/atom = 645.086 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 : 2113804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2113804 -200.66826 -200.66826 8.7051699 31.239395 -50.789386 45.6655 -200.66826 0 2113900 -200.66864 -200.66864 0.3854763 0.56574533 0.294671 0.29601256 -200.66864 0 2114000 -200.66864 -200.66864 -0.098200931 -0.488364 -0.14405462 0.33781582 -200.66864 0 2114100 -200.66864 -200.66864 0.016471572 -0.047438834 0.14871056 -0.051857006 -200.66864 0 2114200 -200.66864 -200.66864 0.00038171451 0.0019063779 -0.00012988647 -0.00063134789 -200.66864 0 2114300 -200.66864 -200.66864 6.5061604e-05 0.00016043437 -5.7618446e-06 4.0512283e-05 -200.66864 0 2114400 -200.66864 -200.66864 -1.6399405e-08 -3.018792e-07 -3.2167226e-07 5.7435324e-07 -200.66864 0 2114500 -200.66864 -200.66864 -3.3401802e-09 4.2813728e-10 -4.7684704e-09 -5.6802075e-09 -200.66864 0 2114559 -200.66864 -200.66864 1.7812394e-10 1.2757581e-10 -6.2089202e-11 4.688852e-10 -200.66864 0 Loop time of 8.05708 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 = -200.668258367 -200.668644275 -200.668644275 Force two-norm initial, final = 0.306425 3.6441e-12 Force max component initial, final = 0.205645 1.89829e-12 Final line search alpha, max atom move = 1 1.89829e-12 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.483 | 7.483 | 7.483 | 0.0 | 92.87 Neigh | 0.1689 | 0.1689 | 0.1689 | 0.0 | 2.10 Comm | 0.11974 | 0.11974 | 0.11974 | 0.0 | 1.49 Output | 0.00040293 | 0.00040293 | 0.00040293 | 0.0 | 0.01 Modify | 0.0015254 | 0.0015254 | 0.0015254 | 0.0 | 0.02 Other | | 0.2835 | | | 3.52 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: 74906 ave 74906 max 74906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74906 Ave neighs/atom = 645.741 Neighbor list builds = 62 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 : 2114559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2114559 -200.62634 -200.62634 13.942475 13.691375 -46.590821 74.72687 -200.62634 0 2114600 -200.6272 -200.6272 0.40432015 0.050238649 1.273396 -0.11067422 -200.6272 0 2114700 -200.62723 -200.62723 -0.33872584 0.13542559 -0.19216381 -0.9594393 -200.62723 0 2114800 -200.62724 -200.62724 0.50512087 0.60638432 0.97880076 -0.06982246 -200.62724 0 2114900 -200.62724 -200.62724 0.22528159 0.0479512 -0.12449692 0.75239049 -200.62724 0 2115000 -200.62725 -200.62725 -0.15540999 -0.29992337 -0.1127594 -0.05354721 -200.62725 0 2115100 -200.62725 -200.62725 -0.14815693 0.06657759 -0.26727769 -0.24377069 -200.62725 0 2115200 -200.62725 -200.62725 -0.050136745 -0.1348755 0.0634747 -0.079009434 -200.62725 0 2115300 -200.62725 -200.62725 -0.0030665137 -0.0035726675 -0.0043123173 -0.0013145563 -200.62725 0 2115400 -200.62725 -200.62725 -0.0038278393 -0.0017034354 -0.0076642424 -0.0021158402 -200.62725 0 2115500 -200.62725 -200.62725 -5.3695341e-05 0.00013456474 -0.00011335314 -0.00018229762 -200.62725 0 2115600 -200.62725 -200.62725 -5.3990482e-05 -0.00016835298 0.00026001553 -0.00025363399 -200.62725 0 2115700 -200.62725 -200.62725 1.9861974e-05 -4.576052e-06 4.3749093e-05 2.041288e-05 -200.62725 0 2115800 -200.62725 -200.62725 1.3558945e-06 6.2604013e-06 -3.4585632e-06 1.2658454e-06 -200.62725 0 2115900 -200.62725 -200.62725 -5.00136e-06 -6.423341e-06 -3.7234276e-06 -4.8573113e-06 -200.62725 0 2115928 -200.62725 -200.62725 7.2600621e-07 1.5011889e-06 5.3130713e-09 6.7151666e-07 -200.62725 0 Loop time of 14.6039 on 1 procs for 1369 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.626337548 -200.627247869 -200.627247869 Force two-norm initial, final = 0.365962 6.94694e-09 Force max component initial, final = 0.302589 6.07907e-09 Final line search alpha, max atom move = 1 6.07907e-09 Iterations, force evaluations = 1369 2737 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.537 | 13.537 | 13.537 | 0.0 | 92.70 Neigh | 0.30494 | 0.30494 | 0.30494 | 0.0 | 2.09 Comm | 0.18916 | 0.18916 | 0.18916 | 0.0 | 1.30 Output | 0.009038 | 0.009038 | 0.009038 | 0.0 | 0.06 Modify | 0.0027659 | 0.0027659 | 0.0027659 | 0.0 | 0.02 Other | | 0.5606 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74902 ave 74902 max 74902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74902 Ave neighs/atom = 645.707 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 : 2115928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2115928 -200.5702 -200.5702 18.740405 -4.4438234 -41.129179 101.79422 -200.5702 0 2116000 -200.57175 -200.57175 0.41748793 0.134775 0.058334522 1.0593543 -200.57175 0 2116100 -200.57179 -200.57179 -0.20264987 -1.0031279 1.282405 -0.88722676 -200.57179 0 2116200 -200.5718 -200.5718 -0.052431641 0.093746764 -0.15714566 -0.093896023 -200.5718 0 2116300 -200.5718 -200.5718 0.038063694 0.0605871 0.058468694 -0.0048647107 -200.5718 0 2116400 -200.5718 -200.5718 0.00021735814 0.0023814085 -0.0018081388 7.8804726e-05 -200.5718 0 2116500 -200.5718 -200.5718 0.0017611085 0.0040404447 0.00093569059 0.00030719007 -200.5718 0 2116600 -200.5718 -200.5718 4.2688061e-06 2.8242191e-05 -2.701449e-05 1.1578718e-05 -200.5718 0 2116700 -200.5718 -200.5718 -2.6101665e-05 -3.3366251e-05 -3.6908098e-05 -8.030645e-06 -200.5718 0 2116800 -200.5718 -200.5718 -4.6942029e-06 -7.4155091e-06 -2.2535254e-06 -4.4135743e-06 -200.5718 0 2116900 -200.5718 -200.5718 -9.5484329e-07 -3.9490484e-06 2.4898062e-06 -1.4052877e-06 -200.5718 0 2117000 -200.5718 -200.5718 -2.2043785e-08 2.8566963e-06 -2.0006852e-06 -9.2214248e-07 -200.5718 0 2117058 -200.5718 -200.5718 -5.1478352e-09 5.8399895e-09 -4.3028027e-08 2.1744532e-08 -200.5718 0 Loop time of 12.0215 on 1 procs for 1130 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.570195585 -200.571799842 -200.571799842 Force two-norm initial, final = 0.45251 3.91247e-10 Force max component initial, final = 0.412241 1.74311e-10 Final line search alpha, max atom move = 1 1.74311e-10 Iterations, force evaluations = 1130 2259 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.051 | 11.051 | 11.051 | 0.0 | 91.93 Neigh | 0.29323 | 0.29323 | 0.29323 | 0.0 | 2.44 Comm | 0.20423 | 0.20423 | 0.20423 | 0.0 | 1.70 Output | 0.00068092 | 0.00068092 | 0.00068092 | 0.0 | 0.01 Modify | 0.010441 | 0.010441 | 0.010441 | 0.0 | 0.09 Other | | 0.462 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74870 ave 74870 max 74870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74870 Ave neighs/atom = 645.431 Neighbor list builds = 92 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2117058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2117058 -200.50302 -200.50302 22.710084 -21.138049 -35.013665 124.28196 -200.50302 0 2117100 -200.50519 -200.50519 -0.8555185 -3.3129285 1.4904359 -0.74406291 -200.50519 0 2117200 -200.50532 -200.50532 0.12481276 0.13162339 0.19760152 0.045213385 -200.50532 0 2117300 -200.50532 -200.50532 0.29287922 0.79283705 -0.049142846 0.13494346 -200.50532 0 2117400 -200.50532 -200.50532 0.22487333 -0.032918521 0.37204058 0.33549793 -200.50532 0 2117500 -200.50532 -200.50532 -4.626642e-05 0.0059233385 -0.023726468 0.01766433 -200.50532 0 2117600 -200.50532 -200.50532 0.0066829548 0.019503754 -0.0083795669 0.0089246774 -200.50532 0 2117700 -200.50532 -200.50532 0.0056940335 0.020097376 -0.00020837055 -0.0028069046 -200.50532 0 2117800 -200.50532 -200.50532 -0.01141768 -0.0040339026 -0.033321133 0.0031019964 -200.50532 0 2117900 -200.50532 -200.50532 -0.020279372 -0.027781689 -0.014325519 -0.018730909 -200.50532 0 2118000 -200.50532 -200.50532 -0.0062219 -5.5992716e-06 0.001030474 -0.019690575 -200.50532 0 2118100 -200.50532 -200.50532 0.0042295422 0.021517118 6.9962705e-05 -0.0088984546 -200.50532 0 2118183 -200.50532 -200.50532 -0.00081627736 -0.0041268804 -0.0031423203 0.0048203685 -200.50532 0 Loop time of 12.0341 on 1 procs for 1125 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.503024846 -200.505324241 -200.505324241 Force two-norm initial, final = 0.539208 2.87362e-05 Force max component initial, final = 0.503393 1.95194e-05 Final line search alpha, max atom move = 1 1.95194e-05 Iterations, force evaluations = 1125 2249 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.058 | 11.058 | 11.058 | 0.0 | 91.88 Neigh | 0.27707 | 0.27707 | 0.27707 | 0.0 | 2.30 Comm | 0.18829 | 0.18829 | 0.18829 | 0.0 | 1.56 Output | 0.00063324 | 0.00063324 | 0.00063324 | 0.0 | 0.01 Modify | 0.0022824 | 0.0022824 | 0.0022824 | 0.0 | 0.02 Other | | 0.5083 | | | 4.22 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: 74862 ave 74862 max 74862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74862 Ave neighs/atom = 645.362 Neighbor list builds = 102 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 : 2118183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2118183 -200.42881 -200.42881 25.251569 -35.326857 -29.065722 140.14729 -200.42881 0 2118200 -200.43111 -200.43111 -5.1233481 -11.998377 13.896305 -17.267973 -200.43111 0 2118300 -200.4316 -200.4316 -1.3896578 -1.66567 -4.49756 1.9942567 -200.4316 0 2118400 -200.43162 -200.43162 -0.55386929 -1.799197 -0.4907783 0.62836746 -200.43162 0 2118500 -200.43162 -200.43162 -0.22999414 -0.56250342 -0.85386648 0.72638748 -200.43162 0 2118600 -200.43163 -200.43163 0.13681867 0.66151548 -0.15710703 -0.093952444 -200.43163 0 2118700 -200.43163 -200.43163 0.019761257 -0.062610312 0.29655013 -0.17465605 -200.43163 0 2118800 -200.43163 -200.43163 -0.14457044 -0.25127617 -0.12446797 -0.057967175 -200.43163 0 2118900 -200.43163 -200.43163 -0.033191102 0.0061728289 -0.052681772 -0.053064364 -200.43163 0 2119000 -200.43163 -200.43163 0.00078464688 -0.00026072851 0.00011611489 0.0024985543 -200.43163 0 2119100 -200.43163 -200.43163 4.4678442e-05 6.5353756e-05 8.4508314e-05 -1.5826745e-05 -200.43163 0 2119200 -200.43163 -200.43163 -1.6503821e-05 -5.5586562e-06 -1.5797697e-05 -2.8155111e-05 -200.43163 0 2119300 -200.43163 -200.43163 -8.2753406e-07 1.9518663e-08 1.3475508e-07 -2.6368759e-06 -200.43163 0 2119323 -200.43163 -200.43163 2.4031089e-08 -1.2218268e-07 7.6215323e-08 1.1806062e-07 -200.43163 0 Loop time of 12.5676 on 1 procs for 1140 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.428809902 -200.431634037 -200.431634037 Force two-norm initial, final = 0.607525 7.6627e-10 Force max component initial, final = 0.567771 4.9522e-10 Final line search alpha, max atom move = 1 4.9522e-10 Iterations, force evaluations = 1140 2280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.19 | 11.19 | 11.19 | 0.0 | 89.04 Neigh | 0.59098 | 0.59098 | 0.59098 | 0.0 | 4.70 Comm | 0.20413 | 0.20413 | 0.20413 | 0.0 | 1.62 Output | 0.00067925 | 0.00067925 | 0.00067925 | 0.0 | 0.01 Modify | 0.010531 | 0.010531 | 0.010531 | 0.0 | 0.08 Other | | 0.5714 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9353 ave 9353 max 9353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74882 ave 74882 max 74882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74882 Ave neighs/atom = 645.534 Neighbor list builds = 211 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2119323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2119323 -200.35165 -200.35165 26.935246 -45.400103 -23.338746 149.54459 -200.35165 0 2119400 -200.35461 -200.35461 1.1908608 0.57712195 0.56531597 2.4301444 -200.35461 0 2119500 -200.35473 -200.35473 0.12333493 0.1652746 0.049598926 0.15513127 -200.35473 0 2119600 -200.35473 -200.35473 0.090131788 0.53956671 -0.28984343 0.020672078 -200.35473 0 2119700 -200.35473 -200.35473 0.20462418 0.17389418 0.23342772 0.20655063 -200.35473 0 2119800 -200.35473 -200.35473 -0.0045397022 -0.037132355 9.8704954e-06 0.023503378 -200.35473 0 2119900 -200.35473 -200.35473 0.00064143045 0.0017622345 0.0096593476 -0.0094972908 -200.35473 0 2120000 -200.35473 -200.35473 -0.0029882728 -0.031108544 -0.014351761 0.036495487 -200.35473 0 2120100 -200.35473 -200.35473 -0.0011664592 -0.0024799162 -0.0056434769 0.0046240157 -200.35473 0 2120200 -200.35473 -200.35473 -0.00033451396 0.00010296469 -0.00097244662 -0.00013405996 -200.35473 0 2120300 -200.35473 -200.35473 -4.2659802e-06 -4.0033087e-05 -2.5241663e-05 5.247681e-05 -200.35473 0 2120400 -200.35473 -200.35473 -2.8704356e-08 -2.4008842e-08 -4.6978119e-08 -1.5126105e-08 -200.35473 0 2120453 -200.35473 -200.35473 2.2031114e-09 1.5809599e-08 -1.4677567e-08 5.4773029e-09 -200.35473 0 Loop time of 12.1375 on 1 procs for 1130 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.351649712 -200.354734545 -200.354734545 Force two-norm initial, final = 0.650917 1.32304e-10 Force max component initial, final = 0.605985 6.40972e-11 Final line search alpha, max atom move = 1 6.40972e-11 Iterations, force evaluations = 1130 2260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.087 | 11.087 | 11.087 | 0.0 | 91.35 Neigh | 0.35281 | 0.35281 | 0.35281 | 0.0 | 2.91 Comm | 0.19935 | 0.19935 | 0.19935 | 0.0 | 1.64 Output | 0.00063515 | 0.00063515 | 0.00063515 | 0.0 | 0.01 Modify | 0.0022805 | 0.0022805 | 0.0022805 | 0.0 | 0.02 Other | | 0.4951 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74854 ave 74854 max 74854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74854 Ave neighs/atom = 645.293 Neighbor list builds = 114 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 : 2120453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2120453 -200.27531 -200.27531 27.084392 -51.281946 -18.366771 150.90189 -200.27531 0 2120500 -200.27824 -200.27824 -1.1998952 -1.4554416 -1.232633 -0.91161107 -200.27824 0 2120600 -200.27836 -200.27836 -0.16180565 0.16005081 -0.19554393 -0.44992383 -200.27836 0 2120700 -200.27836 -200.27836 0.25622562 0.13170035 0.47406448 0.16291202 -200.27836 0 2120800 -200.27836 -200.27836 0.021145212 -0.35013923 0.079566943 0.33400793 -200.27836 0 2120900 -200.27836 -200.27836 -0.024500493 0.11251972 0.0060958619 -0.19211707 -200.27836 0 2121000 -200.27836 -200.27836 -0.0090598452 -0.012228289 -0.020558077 0.0056068299 -200.27836 0 2121100 -200.27836 -200.27836 -0.00026489588 -0.0074695166 -0.0035617059 0.010236535 -200.27836 0 2121192 -200.27836 -200.27836 3.1444867e-06 -1.2677337e-05 1.8003582e-05 4.1072153e-06 -200.27836 0 Loop time of 7.93825 on 1 procs for 739 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.275314764 -200.278360062 -200.278360062 Force two-norm initial, final = 0.660685 4.29677e-07 Force max component initial, final = 0.611645 9.43322e-08 Final line search alpha, max atom move = 0.5 4.71661e-08 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2459 | 7.2459 | 7.2459 | 0.0 | 91.28 Neigh | 0.19693 | 0.19693 | 0.19693 | 0.0 | 2.48 Comm | 0.14021 | 0.14021 | 0.14021 | 0.0 | 1.77 Output | 0.00039983 | 0.00039983 | 0.00039983 | 0.0 | 0.01 Modify | 0.0014932 | 0.0014932 | 0.0014932 | 0.0 | 0.02 Other | | 0.3533 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74978 ave 74978 max 74978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74978 Ave neighs/atom = 646.362 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 : 2121192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2121192 -200.20298 -200.20298 25.78241 -53.635901 -14.231859 145.21499 -200.20298 0 2121200 -200.20507 -200.20507 29.39367 19.690074 51.59467 16.896268 -200.20507 0 2121300 -200.20568 -200.20568 4.8130552 8.1871061 -1.8365321 8.0885918 -200.20568 0 2121400 -200.20572 -200.20572 1.2920329 1.2955428 1.3140288 1.2665271 -200.20572 0 2121500 -200.20573 -200.20573 0.40234133 0.34348657 0.16452558 0.69901183 -200.20573 0 2121600 -200.20573 -200.20573 -0.042387638 -0.034554404 0.013449579 -0.10605809 -200.20573 0 2121700 -200.20573 -200.20573 -0.074191037 -0.15944413 -0.086911399 0.023782414 -200.20573 0 2121800 -200.20573 -200.20573 0.0037386581 0.0056441297 0.0028669692 0.0027048753 -200.20573 0 2121900 -200.20573 -200.20573 0.00013179354 -0.00090669052 0.00063753227 0.00066453889 -200.20573 0 2121960 -200.20573 -200.20573 3.5190316e-06 -2.3243932e-05 2.0712795e-05 1.3088232e-05 -200.20573 0 Loop time of 8.42883 on 1 procs for 768 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.202982338 -200.205731759 -200.205731759 Force two-norm initial, final = 0.64006 4.5069e-07 Force max component initial, final = 0.588754 1.00493e-07 Final line search alpha, max atom move = 0.5 5.02463e-08 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5839 | 7.5839 | 7.5839 | 0.0 | 89.98 Neigh | 0.4054 | 0.4054 | 0.4054 | 0.0 | 4.81 Comm | 0.14859 | 0.14859 | 0.14859 | 0.0 | 1.76 Output | 0.00046682 | 0.00046682 | 0.00046682 | 0.0 | 0.01 Modify | 0.001586 | 0.001586 | 0.001586 | 0.0 | 0.02 Other | | 0.2888 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74878 ave 74878 max 74878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74878 Ave neighs/atom = 645.5 Neighbor list builds = 140 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2121960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2121960 -200.13718 -200.13718 23.466371 -52.388724 -10.830388 133.61823 -200.13718 0 2122000 -200.13929 -200.13929 -3.4293392 0.16166278 -2.8943976 -7.5552829 -200.13929 0 2122100 -200.13945 -200.13945 0.8266777 0.78601082 -0.71815359 2.4121759 -200.13945 0 2122200 -200.13945 -200.13945 -0.013579491 0.11218163 0.34683899 -0.4997591 -200.13945 0 2122300 -200.13946 -200.13946 0.051542689 0.74603261 -0.073054612 -0.51834993 -200.13946 0 2122400 -200.13946 -200.13946 0.15080333 0.17584122 0.068714797 0.20785398 -200.13946 0 2122500 -200.13946 -200.13946 0.0095002479 0.043563191 -0.010525681 -0.0045367663 -200.13946 0 2122600 -200.13946 -200.13946 0.013803552 0.023244826 0.015333553 0.0028322777 -200.13946 0 2122700 -200.13946 -200.13946 0.00067206854 -0.0013104428 -0.00080749684 0.0041341452 -200.13946 0 2122800 -200.13946 -200.13946 0.0023620648 0.0036566245 0.0020624578 0.0013671122 -200.13946 0 2122900 -200.13946 -200.13946 0.0020873661 0.0034151461 0.0036989847 -0.00085203241 -200.13946 0 2123000 -200.13946 -200.13946 0.0011544769 0.0019929625 0.0020489928 -0.00057852462 -200.13946 0 2123022 -200.13946 -200.13946 -1.677987e-06 -3.0610923e-06 9.8028838e-07 -2.9531571e-06 -200.13946 0 Loop time of 11.4434 on 1 procs for 1062 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.137178804 -200.13946102 -200.13946102 Force two-norm initial, final = 0.592525 1.11407e-06 Force max component initial, final = 0.541882 1.79036e-07 Final line search alpha, max atom move = 0.5 8.95179e-08 Iterations, force evaluations = 1062 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.395 | 10.395 | 10.395 | 0.0 | 90.84 Neigh | 0.37246 | 0.37246 | 0.37246 | 0.0 | 3.25 Comm | 0.21131 | 0.21131 | 0.21131 | 0.0 | 1.85 Output | 0.00064611 | 0.00064611 | 0.00064611 | 0.0 | 0.01 Modify | 0.0021985 | 0.0021985 | 0.0021985 | 0.0 | 0.02 Other | | 0.4614 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74826 ave 74826 max 74826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74826 Ave neighs/atom = 645.052 Neighbor list builds = 127 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 : 2123022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2123022 -200.07983 -200.07983 20.706457 -47.889085 -7.8963273 117.90478 -200.07983 0 2123100 -200.08152 -200.08152 0.70795874 2.3237802 -0.039401864 -0.1605021 -200.08152 0 2123200 -200.08155 -200.08155 -0.186744 1.7594519 -2.8076404 0.48795647 -200.08155 0 2123300 -200.08157 -200.08157 0.25035557 0.35535061 0.71530543 -0.31958932 -200.08157 0 2123400 -200.08157 -200.08157 0.575703 0.35794 0.48660538 0.88256361 -200.08157 0 2123500 -200.08157 -200.08157 -0.069147422 -0.041277681 -0.017552875 -0.14861171 -200.08157 0 2123600 -200.08157 -200.08157 -0.028718925 -0.03258043 0.0097739674 -0.063350314 -200.08157 0 2123700 -200.08157 -200.08157 -0.032508857 -0.086715538 -0.05418717 0.043376137 -200.08157 0 2123800 -200.08157 -200.08157 0.00066348047 0.0023908999 0.0012852516 -0.0016857101 -200.08157 0 2123900 -200.08157 -200.08157 -0.00023169657 2.2523441e-05 -0.00015108274 -0.0005665304 -200.08157 0 2124000 -200.08157 -200.08157 -0.00039439733 -0.00021177669 -0.00051364892 -0.00045776638 -200.08157 0 2124100 -200.08157 -200.08157 4.7930349e-07 -4.4274143e-05 -4.7072461e-05 9.2784515e-05 -200.08157 0 2124130 -200.08157 -200.08157 -4.6646998e-07 -4.9676745e-07 -4.5989632e-07 -4.4274615e-07 -200.08157 0 Loop time of 11.9804 on 1 procs for 1108 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.079831314 -200.081573797 -200.081573797 Force two-norm initial, final = 0.524822 1.10412e-08 Force max component initial, final = 0.478276 2.43184e-09 Final line search alpha, max atom move = 0.5 1.21592e-09 Iterations, force evaluations = 1108 2216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.889 | 10.889 | 10.889 | 0.0 | 90.89 Neigh | 0.45098 | 0.45098 | 0.45098 | 0.0 | 3.76 Comm | 0.17671 | 0.17671 | 0.17671 | 0.0 | 1.47 Output | 0.00066876 | 0.00066876 | 0.00066876 | 0.0 | 0.01 Modify | 0.010416 | 0.010416 | 0.010416 | 0.0 | 0.09 Other | | 0.4531 | | | 3.78 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: 74750 ave 74750 max 74750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74750 Ave neighs/atom = 644.397 Neighbor list builds = 144 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 : 2124130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2124130 -200.03238 -200.03238 17.126262 -40.928858 -5.685001 97.992645 -200.03238 0 2124200 -200.03356 -200.03356 0.43781933 0.86357232 0.095211611 0.35467406 -200.03356 0 2124300 -200.03357 -200.03357 0.21916636 0.38376667 0.2838265 -0.010094095 -200.03357 0 2124400 -200.03357 -200.03357 -0.087709541 -0.50088944 0.2384844 -0.00072358462 -200.03357 0 2124500 -200.03357 -200.03357 0.015656217 0.0016913421 0.0088278974 0.036449412 -200.03357 0 2124600 -200.03357 -200.03357 -0.013936217 0.02647093 -0.079083642 0.010804061 -200.03357 0 2124700 -200.03357 -200.03357 -0.0017978188 -0.0030923435 -0.00084207681 -0.0014590361 -200.03357 0 2124800 -200.03357 -200.03357 -0.0012291609 0.00087908497 -0.0018283382 -0.0027382294 -200.03357 0 2124900 -200.03357 -200.03357 1.7513147e-05 -1.5254206e-05 -5.4445253e-05 0.0001222389 -200.03357 0 2125000 -200.03357 -200.03357 4.428644e-06 1.1408079e-05 1.6607068e-06 2.1714625e-07 -200.03357 0 2125100 -200.03357 -200.03357 1.8278936e-10 -5.2191538e-08 4.8306949e-08 4.432957e-09 -200.03357 0 2125170 -200.03357 -200.03357 6.5487051e-09 1.0051912e-08 8.5554195e-09 1.0387839e-09 -200.03357 0 Loop time of 10.9024 on 1 procs for 1040 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.032379527 -200.033574623 -200.033574623 Force two-norm initial, final = 0.437755 7.35155e-11 Force max component initial, final = 0.397592 4.07991e-11 Final line search alpha, max atom move = 1 4.07991e-11 Iterations, force evaluations = 1040 2079 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.074 | 10.074 | 10.074 | 0.0 | 92.41 Neigh | 0.15799 | 0.15799 | 0.15799 | 0.0 | 1.45 Comm | 0.21441 | 0.21441 | 0.21441 | 0.0 | 1.97 Output | 0.00057411 | 0.00057411 | 0.00057411 | 0.0 | 0.01 Modify | 0.010262 | 0.010262 | 0.010262 | 0.0 | 0.09 Other | | 0.4447 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74714 ave 74714 max 74714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74714 Ave neighs/atom = 644.086 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 : 2125170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2125170 -199.99584 -199.99584 13.365578 -32.063914 -3.6618178 75.822466 -199.99584 0 2125200 -199.99647 -199.99647 0.6950568 2.7399199 -0.37886442 -0.27588505 -199.99647 0 2125300 -199.99654 -199.99654 -0.37365885 -0.25452961 -0.50520542 -0.36124152 -199.99654 0 2125400 -199.99655 -199.99655 -0.16720604 -0.27246425 -0.15501868 -0.07413518 -199.99655 0 2125500 -199.99655 -199.99655 -0.073507101 -0.013493182 -0.10065051 -0.10637761 -199.99655 0 2125600 -199.99655 -199.99655 0.0023922358 0.010287757 -0.0061032169 0.0029921676 -199.99655 0 2125700 -199.99655 -199.99655 0.006982765 0.013956937 0.005054857 0.0019365008 -199.99655 0 2125800 -199.99655 -199.99655 -0.0010454408 -0.0067843622 -0.0023740946 0.0060221343 -199.99655 0 2125846 -199.99655 -199.99655 -3.6566839e-07 5.0421384e-06 -7.6262124e-06 1.4870688e-06 -199.99655 0 Loop time of 7.29789 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 = linesearch alpha is zero Energy initial, next-to-last, final = -199.995835403 -199.996547595 -199.996547595 Force two-norm initial, final = 0.339209 1.0075e-06 Force max component initial, final = 0.307698 2.52001e-07 Final line search alpha, max atom move = 0.5 1.26e-07 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6253 | 6.6253 | 6.6253 | 0.0 | 90.78 Neigh | 0.1974 | 0.1974 | 0.1974 | 0.0 | 2.70 Comm | 0.12949 | 0.12949 | 0.12949 | 0.0 | 1.77 Output | 0.00043893 | 0.00043893 | 0.00043893 | 0.0 | 0.01 Modify | 0.0013499 | 0.0013499 | 0.0013499 | 0.0 | 0.02 Other | | 0.3439 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74670 ave 74670 max 74670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74670 Ave neighs/atom = 643.707 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 : 2125846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2125846 -199.9709 -199.9709 8.7868354 -22.527375 -2.5410407 51.428922 -199.9709 0 2125900 -199.97122 -199.97122 0.041612534 0.32595782 -0.33690899 0.13578878 -199.97122 0 2126000 -199.97123 -199.97123 0.22737464 0.68371506 0.067403319 -0.068994451 -199.97123 0 2126100 -199.97123 -199.97123 -0.085459126 -0.0071788128 -0.25255127 0.0033527046 -199.97123 0 2126200 -199.97123 -199.97123 -0.070182026 -0.086609709 -0.073221581 -0.050714789 -199.97123 0 2126300 -199.97123 -199.97123 0.042136103 0.094441882 0.070193491 -0.038227063 -199.97123 0 2126400 -199.97123 -199.97123 0.038368046 0.049323668 0.044261873 0.021518596 -199.97123 0 2126500 -199.97123 -199.97123 0.00070910634 0.0022499702 0.0023739291 -0.0024965802 -199.97123 0 2126600 -199.97123 -199.97123 0.00012979635 -0.00032499104 0.00042108429 0.00029329581 -199.97123 0 2126700 -199.97123 -199.97123 0.0012899477 0.0051697346 0.0013112893 -0.0026111806 -199.97123 0 2126800 -199.97123 -199.97123 0.00081934132 0.0015880525 0.0011303747 -0.00026040328 -199.97123 0 2126900 -199.97123 -199.97123 -0.0001074526 -0.00055392761 0.00059383305 -0.00036226324 -199.97123 0 2127000 -199.97123 -199.97123 -7.8010984e-07 -1.6129754e-06 2.808255e-06 -3.5356091e-06 -199.97123 0 2127100 -199.97123 -199.97123 -2.0596104e-09 -2.0201932e-09 -4.2816086e-09 1.2297054e-10 -199.97123 0 2127200 -199.97123 -199.97123 9.9056329e-09 8.7288282e-09 7.8770205e-09 1.311105e-08 -199.97123 0 2127300 -199.97123 -199.97123 -6.342812e-10 -1.208099e-09 1.3869717e-10 -8.3344172e-10 -199.97123 0 2127400 -199.97123 -199.97123 6.2981399e-10 1.5136584e-09 7.6671934e-10 -3.9093575e-10 -199.97123 0 2127464 -199.97123 -199.97123 -5.9358313e-10 -2.2513991e-10 -2.6995417e-10 -1.2856553e-09 -199.97123 0 Loop time of 16.9399 on 1 procs for 1618 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 = -199.970900009 -199.971233106 -199.971233106 Force two-norm initial, final = 0.231404 6.0049e-12 Force max component initial, final = 0.208735 5.21782e-12 Final line search alpha, max atom move = 1 5.21782e-12 Iterations, force evaluations = 1618 3236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.845 | 15.845 | 15.845 | 0.0 | 93.54 Neigh | 0.15062 | 0.15062 | 0.15062 | 0.0 | 0.89 Comm | 0.2936 | 0.2936 | 0.2936 | 0.0 | 1.73 Output | 0.00092626 | 0.00092626 | 0.00092626 | 0.0 | 0.01 Modify | 0.0032763 | 0.0032763 | 0.0032763 | 0.0 | 0.02 Other | | 0.6464 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74650 ave 74650 max 74650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74650 Ave neighs/atom = 643.534 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 : 2127464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2127464 -199.958 -199.958 4.7932076 -11.573328 -1.1115784 27.064529 -199.958 0 2127500 -199.95809 -199.95809 -0.62180714 -0.92698813 -0.78985431 -0.14857899 -199.95809 0 2127600 -199.95809 -199.95809 0.01530506 0.04923456 -0.11258997 0.1092706 -199.95809 0 2127700 -199.95809 -199.95809 -0.055997273 -0.11033448 -0.034824671 -0.022832672 -199.95809 0 2127800 -199.95809 -199.95809 0.010950564 -0.072368247 0.032063247 0.073156693 -199.95809 0 2127900 -199.95809 -199.95809 -0.010045809 -0.033190035 -0.057196405 0.060249014 -199.95809 0 2128000 -199.95809 -199.95809 -0.0090765479 -0.017620246 -0.016474974 0.006865577 -199.95809 0 2128100 -199.95809 -199.95809 -0.0073619787 -0.01744832 -0.015746556 0.01110894 -199.95809 0 2128200 -199.95809 -199.95809 0.0010546367 -0.00078998205 -0.00053322193 0.004487114 -199.95809 0 2128300 -199.95809 -199.95809 0.0046726739 0.0022011606 0.0024176196 0.0093992414 -199.95809 0 2128400 -199.95809 -199.95809 0.0023966128 0.0041042083 0.0042770391 -0.0011914091 -199.95809 0 2128500 -199.95809 -199.95809 0.00063397988 0.00049529283 0.00067171804 0.00073492878 -199.95809 0 2128600 -199.95809 -199.95809 3.1783197e-08 7.4801931e-07 -3.890406e-07 -2.6362911e-07 -199.95809 0 2128700 -199.95809 -199.95809 -3.9700469e-08 -3.340571e-08 -5.0643903e-08 -3.5051796e-08 -199.95809 0 2128800 -199.95809 -199.95809 -3.4418089e-11 1.0410867e-10 -9.9902153e-10 7.9165859e-10 -199.95809 0 2128867 -199.95809 -199.95809 -3.7413983e-10 -6.3166475e-10 -4.8483984e-10 -5.9149072e-12 -199.95809 0 Loop time of 14.6149 on 1 procs for 1403 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -199.957999039 -199.958093771 -199.958093771 Force two-norm initial, final = 0.121329 3.95944e-12 Force max component initial, final = 0.109858 2.56426e-12 Final line search alpha, max atom move = 1 2.56426e-12 Iterations, force evaluations = 1403 2806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.769 | 13.769 | 13.769 | 0.0 | 94.21 Neigh | 0.066988 | 0.066988 | 0.066988 | 0.0 | 0.46 Comm | 0.20812 | 0.20812 | 0.20812 | 0.0 | 1.42 Output | 0.00081706 | 0.00081706 | 0.00081706 | 0.0 | 0.01 Modify | 0.0028617 | 0.0028617 | 0.0028617 | 0.0 | 0.02 Other | | 0.5668 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74598 ave 74598 max 74598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74598 Ave neighs/atom = 643.086 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 : 2128867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2128867 -199.95735 -199.95735 0.15034454 -0.90278398 -0.045933861 1.3997515 -199.95735 0 2128900 -199.95735 -199.95735 -0.1572769 -0.14897527 -0.20819998 -0.11465546 -199.95735 0 2129000 -199.95735 -199.95735 -0.10321594 -0.070668598 -0.023712932 -0.2152663 -199.95735 0 2129100 -199.95735 -199.95735 0.069415652 -0.043133751 -0.082991635 0.33437234 -199.95735 0 2129200 -199.95735 -199.95735 -0.097385467 -0.14455717 0.062223982 -0.20982321 -199.95735 0 2129300 -199.95735 -199.95735 0.050323629 0.045125419 0.022104763 0.083740706 -199.95735 0 2129400 -199.95735 -199.95735 0.013291964 0.024134191 0.03033002 -0.014588319 -199.95735 0 2129500 -199.95735 -199.95735 0.018103811 0.012467327 0.011014171 0.030829935 -199.95735 0 2129600 -199.95735 -199.95735 0.00054999754 -0.00025470276 0.004848392 -0.0029436966 -199.95735 0 2129700 -199.95735 -199.95735 -0.0016003267 -0.00093793783 -0.0024801941 -0.0013828481 -199.95735 0 2129800 -199.95735 -199.95735 -0.0016062608 -0.00050794879 0.00039735288 -0.0047081865 -199.95735 0 2129900 -199.95735 -199.95735 0.00084572187 0.0010606324 -0.00066448653 0.0021410198 -199.95735 0 2129920 -199.95735 -199.95735 0.00036447608 0.00019512084 0.00034797061 0.00055033679 -199.95735 0 Loop time of 10.9642 on 1 procs for 1053 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 = -199.957346593 -199.957352807 -199.957352807 Force two-norm initial, final = 0.00863135 4.03086e-06 Force max component initial, final = 0.00568207 2.234e-06 Final line search alpha, max atom move = 1 2.234e-06 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.333 | 10.333 | 10.333 | 0.0 | 94.24 Neigh | 0.01202 | 0.01202 | 0.01202 | 0.0 | 0.11 Comm | 0.19257 | 0.19257 | 0.19257 | 0.0 | 1.76 Output | 0.00063109 | 0.00063109 | 0.00063109 | 0.0 | 0.01 Modify | 0.0021122 | 0.0021122 | 0.0021122 | 0.0 | 0.02 Other | | 0.4239 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74622 ave 74622 max 74622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74622 Ave neighs/atom = 643.293 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2129920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2129920 -199.96896 -199.96896 -3.9590398 10.289471 1.0871744 -23.253764 -199.96896 0 2130000 -199.96903 -199.96903 0.63101914 1.7558907 -0.42673642 0.56390314 -199.96903 0 2130100 -199.96904 -199.96904 -0.24371157 -0.4535597 -0.33085522 0.053280206 -199.96904 0 2130200 -199.96904 -199.96904 0.050167979 -0.10865953 0.10702536 0.15213811 -199.96904 0 2130300 -199.96904 -199.96904 0.057022915 0.20845396 0.22941564 -0.26680086 -199.96904 0 2130400 -199.96904 -199.96904 0.066708551 0.1088929 0.086713943 0.004518806 -199.96904 0 2130500 -199.96904 -199.96904 -0.030673418 -0.020290271 -0.021156812 -0.050573172 -199.96904 0 2130600 -199.96904 -199.96904 -0.029865218 -0.045630272 -0.043865162 -0.00010021919 -199.96904 0 2130700 -199.96904 -199.96904 -0.031365431 -0.021164947 -0.021053358 -0.051877989 -199.96904 0 2130792 -199.96904 -199.96904 -0.0045011991 -0.0061329967 -0.0069545025 -0.00041609808 -199.96904 0 Loop time of 9.12088 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 = -199.968961642 -199.969036312 -199.969036312 Force two-norm initial, final = 0.104907 3.91061e-05 Force max component initial, final = 0.0943952 2.82299e-05 Final line search alpha, max atom move = 1 2.82299e-05 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5793 | 8.5793 | 8.5793 | 0.0 | 94.06 Neigh | 0.02341 | 0.02341 | 0.02341 | 0.0 | 0.26 Comm | 0.15058 | 0.15058 | 0.15058 | 0.0 | 1.65 Output | 0.000458 | 0.000458 | 0.000458 | 0.0 | 0.01 Modify | 0.0099921 | 0.0099921 | 0.0099921 | 0.0 | 0.11 Other | | 0.3571 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74606 ave 74606 max 74606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74606 Ave neighs/atom = 643.155 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 : 2130792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2130792 -199.99264 -199.99264 -8.1947419 20.463918 2.5205981 -47.568742 -199.99264 0 2130800 -199.99284 -199.99284 -4.3794877 2.1793566 -7.0298517 -8.2879679 -199.99284 0 2130900 -199.99292 -199.99292 0.72595041 0.99080806 -0.34184804 1.5288912 -199.99292 0 2131000 -199.99293 -199.99293 0.057695067 0.10024867 -0.22783781 0.30067434 -199.99293 0 2131100 -199.99293 -199.99293 0.0076652795 0.057349965 0.013762594 -0.04811672 -199.99293 0 2131200 -199.99293 -199.99293 -0.021740347 -0.03583659 -0.011956519 -0.017427932 -199.99293 0 2131300 -199.99293 -199.99293 -0.010539801 0.010424877 -0.0026771278 -0.039367154 -199.99293 0 2131400 -199.99293 -199.99293 0.0048159405 -0.0110184 0.0060085409 0.019457681 -199.99293 0 2131500 -199.99293 -199.99293 0.0024481232 -0.014441101 0.042983952 -0.021198481 -199.99293 0 2131600 -199.99293 -199.99293 0.0049212388 0.0041587095 0.0061433682 0.0044616388 -199.99293 0 2131700 -199.99293 -199.99293 0.0015343842 0.00066717509 -0.00030174964 0.0042377271 -199.99293 0 2131709 -199.99293 -199.99293 -0.0020313524 -0.0021539866 -0.00082923816 -0.0031108324 -199.99293 0 Loop time of 9.80634 on 1 procs for 917 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -199.992639065 -199.992931567 -199.992931567 Force two-norm initial, final = 0.213477 1.70899e-05 Force max component initial, final = 0.193089 1.2628e-05 Final line search alpha, max atom move = 1 1.2628e-05 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9367 | 8.9367 | 8.9367 | 0.0 | 91.13 Neigh | 0.2505 | 0.2505 | 0.2505 | 0.0 | 2.55 Comm | 0.20636 | 0.20636 | 0.20636 | 0.0 | 2.10 Output | 0.00058055 | 0.00058055 | 0.00058055 | 0.0 | 0.01 Modify | 0.0018997 | 0.0018997 | 0.0018997 | 0.0 | 0.02 Other | | 0.4103 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74638 ave 74638 max 74638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74638 Ave neighs/atom = 643.431 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 : 2131709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2131709 -200.02798 -200.02798 -12.446097 29.954521 3.6350896 -70.9279 -200.02798 0 2131800 -200.02861 -200.02861 -0.71279226 -1.1696549 -1.6240109 0.65528898 -200.02861 0 2131900 -200.02862 -200.02862 -0.37029818 0.043205215 -0.87248404 -0.28161571 -200.02862 0 2132000 -200.02862 -200.02862 -0.050206272 -0.064202776 -0.06313316 -0.02328288 -200.02862 0 2132100 -200.02862 -200.02862 -0.017375739 0.030879189 -0.11614084 0.033134431 -200.02862 0 2132200 -200.02862 -200.02862 -0.013448815 0.00060702619 -0.025608133 -0.015345338 -200.02862 0 2132300 -200.02862 -200.02862 -0.0063929755 -0.0063329869 -0.0052538536 -0.007592086 -200.02862 0 2132400 -200.02862 -200.02862 0.0030267193 0.0018786705 0.0024097004 0.004791787 -200.02862 0 2132500 -200.02862 -200.02862 -3.5213362e-05 -3.5337992e-05 -2.4661842e-05 -4.5640251e-05 -200.02862 0 2132564 -200.02862 -200.02862 9.0371039e-06 -3.2016129e-05 3.4141625e-05 2.4985815e-05 -200.02862 0 Loop time of 9.01791 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 = -200.027975241 -200.028620052 -200.028620052 Force two-norm initial, final = 0.317276 2.15657e-07 Force max component initial, final = 0.28788 1.38561e-07 Final line search alpha, max atom move = 1 1.38561e-07 Iterations, force evaluations = 855 1709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3329 | 8.3329 | 8.3329 | 0.0 | 92.40 Neigh | 0.17725 | 0.17725 | 0.17725 | 0.0 | 1.97 Comm | 0.12906 | 0.12906 | 0.12906 | 0.0 | 1.43 Output | 0.00047016 | 0.00047016 | 0.00047016 | 0.0 | 0.01 Modify | 0.0017774 | 0.0017774 | 0.0017774 | 0.0 | 0.02 Other | | 0.3765 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74674 ave 74674 max 74674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74674 Ave neighs/atom = 643.741 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 : 2132564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2132564 -200.0743 -200.0743 -15.895345 38.367599 5.5043276 -91.557963 -200.0743 0 2132600 -200.0753 -200.0753 -1.612259 -1.5503917 0.87103349 -4.1574188 -200.0753 0 2132700 -200.07539 -200.07539 -1.4082246 -0.26768546 -1.2959679 -2.6610205 -200.07539 0 2132800 -200.07539 -200.07539 0.073726797 0.25635028 -0.0012416037 -0.033928289 -200.07539 0 2132900 -200.07539 -200.07539 -0.10283193 0.02076152 -0.20183065 -0.12742667 -200.07539 0 2133000 -200.07539 -200.07539 -0.0009746023 0.10760994 -0.054264436 -0.056269308 -200.07539 0 2133100 -200.07539 -200.07539 -0.086864116 -0.14399998 -0.058909256 -0.057683112 -200.07539 0 2133169 -200.07539 -200.07539 -0.0057034407 0.0031599728 -0.0029340798 -0.017336215 -200.07539 0 Loop time of 6.57238 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 = -200.07429877 -200.075394385 -200.075394385 Force two-norm initial, final = 0.409267 7.38197e-05 Force max component initial, final = 0.371562 7.03618e-05 Final line search alpha, max atom move = 1 7.03618e-05 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8395 | 5.8395 | 5.8395 | 0.0 | 88.85 Neigh | 0.31184 | 0.31184 | 0.31184 | 0.0 | 4.74 Comm | 0.12043 | 0.12043 | 0.12043 | 0.0 | 1.83 Output | 0.00034595 | 0.00034595 | 0.00034595 | 0.0 | 0.01 Modify | 0.0012348 | 0.0012348 | 0.0012348 | 0.0 | 0.02 Other | | 0.2991 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74734 ave 74734 max 74734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74734 Ave neighs/atom = 644.259 Neighbor list builds = 94 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2133169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2133169 -200.1306 -200.1306 -19.231466 44.766543 7.440582 -109.90152 -200.1306 0 2133200 -200.13207 -200.13207 -11.741331 -17.122678 -2.9291723 -15.172143 -200.13207 0 2133300 -200.13219 -200.13219 -0.2197136 -0.15227985 0.11401066 -0.6208716 -200.13219 0 2133400 -200.1322 -200.1322 0.68977765 0.5205805 0.91928899 0.62946344 -200.1322 0 2133500 -200.1322 -200.1322 0.0056566496 -0.0082454374 0.0012618416 0.023953545 -200.1322 0 2133600 -200.1322 -200.1322 -0.0083122543 -0.06329379 -0.0095891123 0.047946139 -200.1322 0 2133700 -200.1322 -200.1322 0.0037748639 0.014243859 0.00016807094 -0.0030873386 -200.1322 0 2133800 -200.1322 -200.1322 0.00078616107 -0.00079333188 -0.0026805517 0.0058323668 -200.1322 0 2133900 -200.1322 -200.1322 0.0024309334 0.00060716463 0.00057895365 0.0061066821 -200.1322 0 2134000 -200.1322 -200.1322 -0.00024792684 -0.0019980161 -0.0014935787 0.0027478143 -200.1322 0 2134021 -200.1322 -200.1322 0.0011791786 0.00096389888 0.00098100878 0.001592628 -200.1322 0 Loop time of 9.09358 on 1 procs for 852 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.130595513 -200.132204112 -200.132204112 Force two-norm initial, final = 0.489453 9.76822e-06 Force max component initial, final = 0.445922 6.46295e-06 Final line search alpha, max atom move = 1 6.46295e-06 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.355 | 8.355 | 8.355 | 0.0 | 91.88 Neigh | 0.22571 | 0.22571 | 0.22571 | 0.0 | 2.48 Comm | 0.13424 | 0.13424 | 0.13424 | 0.0 | 1.48 Output | 0.00053978 | 0.00053978 | 0.00053978 | 0.0 | 0.01 Modify | 0.0017366 | 0.0017366 | 0.0017366 | 0.0 | 0.02 Other | | 0.3763 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74798 ave 74798 max 74798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74798 Ave neighs/atom = 644.81 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 : 2134021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2134021 -200.19548 -200.19548 -21.938059 48.932286 10.004957 -124.75142 -200.19548 0 2134100 -200.1975 -200.1975 0.52901533 -0.075612109 1.1147872 0.54787086 -200.1975 0 2134200 -200.19759 -200.19759 0.64628283 2.291634 -0.5525837 0.19979816 -200.19759 0 2134300 -200.1976 -200.1976 0.099049585 -0.42144571 0.21182589 0.50676857 -200.1976 0 2134400 -200.1976 -200.1976 -0.0019782034 0.028276469 -0.008287729 -0.02592335 -200.1976 0 2134500 -200.1976 -200.1976 -4.8567503e-06 -0.00021540106 3.6344161e-05 0.00016448665 -200.1976 0 2134600 -200.1976 -200.1976 -7.38789e-05 -5.1523144e-05 -7.0410294e-05 -9.9703264e-05 -200.1976 0 2134700 -200.1976 -200.1976 4.1994806e-06 -3.5191243e-06 -1.0491736e-05 2.6609302e-05 -200.1976 0 2134800 -200.1976 -200.1976 9.5383094e-08 8.4569604e-08 9.8760538e-08 1.0281914e-07 -200.1976 0 2134900 -200.1976 -200.1976 -1.5080056e-08 1.3367016e-08 -3.850878e-08 -2.0098404e-08 -200.1976 0 2135000 -200.1976 -200.1976 -1.8954076e-09 -3.7121796e-09 -1.6719462e-09 -3.020971e-10 -200.1976 0 2135043 -200.1976 -200.1976 1.0581708e-09 -8.7525464e-10 1.695099e-09 2.3546681e-09 -200.1976 0 Loop time of 10.9827 on 1 procs for 1022 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.195475416 -200.197598625 -200.197598625 Force two-norm initial, final = 0.553196 1.24001e-11 Force max component initial, final = 0.506064 9.55356e-12 Final line search alpha, max atom move = 1 9.55356e-12 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9291 | 9.9291 | 9.9291 | 0.0 | 90.41 Neigh | 0.3841 | 0.3841 | 0.3841 | 0.0 | 3.50 Comm | 0.1807 | 0.1807 | 0.1807 | 0.0 | 1.65 Output | 0.00064111 | 0.00064111 | 0.00064111 | 0.0 | 0.01 Modify | 0.0020986 | 0.0020986 | 0.0020986 | 0.0 | 0.02 Other | | 0.4861 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9374 ave 9374 max 9374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74866 ave 74866 max 74866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74866 Ave neighs/atom = 645.397 Neighbor list builds = 124 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2135043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2135043 -200.26705 -200.26705 -23.822071 50.470162 13.071151 -135.00753 -200.26705 0 2135100 -200.2694 -200.2694 -2.134911 -3.2602467 1.9741068 -5.1185931 -200.2694 0 2135200 -200.26959 -200.26959 -0.4210934 -0.55170954 -0.29288384 -0.41868683 -200.26959 0 2135300 -200.26961 -200.26961 -0.14259224 -0.16492137 0.16062702 -0.42348237 -200.26961 0 2135400 -200.26961 -200.26961 -0.22520609 -0.45768974 0.16539795 -0.38332648 -200.26961 0 2135500 -200.26961 -200.26961 -0.01028578 -0.20239527 0.059026174 0.11251176 -200.26961 0 2135600 -200.26961 -200.26961 0.0018221258 0.0021065892 0.0030296374 0.0003301509 -200.26961 0 2135700 -200.26961 -200.26961 -0.022823676 -0.015000309 -0.034063944 -0.019406774 -200.26961 0 2135800 -200.26961 -200.26961 0.00083363975 0.0011327348 0.0010630028 0.00030518165 -200.26961 0 2135900 -200.26961 -200.26961 4.3136707e-07 -1.5816802e-06 9.8880938e-07 1.8869721e-06 -200.26961 0 2136000 -200.26961 -200.26961 2.0462718e-08 5.7441387e-09 9.4911128e-09 4.6152903e-08 -200.26961 0 2136100 -200.26961 -200.26961 1.0561756e-10 -1.1949025e-10 6.8170828e-10 -2.4536536e-10 -200.26961 0 2136122 -200.26961 -200.26961 2.4242677e-09 3.8245452e-09 2.0140416e-09 1.4342162e-09 -200.26961 0 Loop time of 11.8668 on 1 procs for 1079 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.267045117 -200.269611597 -200.269611597 Force two-norm initial, final = 0.595901 2.29027e-11 Force max component initial, final = 0.547534 1.55026e-11 Final line search alpha, max atom move = 1 1.55026e-11 Iterations, force evaluations = 1079 2157 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.627 | 10.627 | 10.627 | 0.0 | 89.56 Neigh | 0.55639 | 0.55639 | 0.55639 | 0.0 | 4.69 Comm | 0.2151 | 0.2151 | 0.2151 | 0.0 | 1.81 Output | 0.00064111 | 0.00064111 | 0.00064111 | 0.0 | 0.01 Modify | 0.0022109 | 0.0022109 | 0.0022109 | 0.0 | 0.02 Other | | 0.465 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74958 ave 74958 max 74958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74958 Ave neighs/atom = 646.19 Neighbor list builds = 218 Dangerous builds = 164 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2136122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2136122 -200.34285 -200.34285 -25.325294 48.397168 16.517558 -140.89061 -200.34285 0 2136200 -200.34558 -200.34558 -1.26183 -0.6419833 0.82834622 -3.9718528 -200.34558 0 2136300 -200.34571 -200.34571 0.22957091 0.3164889 -0.66133628 1.0335601 -200.34571 0 2136400 -200.34571 -200.34571 0.024694038 -0.027122581 -0.012083334 0.11328803 -200.34571 0 2136500 -200.34571 -200.34571 -0.0010330494 0.0020012791 0.00010224535 -0.0052026728 -200.34571 0 2136600 -200.34571 -200.34571 -0.00010271632 -0.00061751777 0.00067774303 -0.00036837421 -200.34571 0 2136700 -200.34571 -200.34571 -4.0616031e-06 -4.7986477e-06 -5.0129884e-06 -2.3731733e-06 -200.34571 0 2136778 -200.34571 -200.34571 -9.570087e-08 -1.2059341e-07 -9.736809e-08 -6.9141105e-08 -200.34571 0 Loop time of 7.21738 on 1 procs for 656 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.342849001 -200.345714476 -200.345714476 Force two-norm initial, final = 0.617237 1.13337e-09 Force max component initial, final = 0.571242 4.8868e-10 Final line search alpha, max atom move = 1 4.8868e-10 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4358 | 6.4358 | 6.4358 | 0.0 | 89.17 Neigh | 0.41298 | 0.41298 | 0.41298 | 0.0 | 5.72 Comm | 0.12672 | 0.12672 | 0.12672 | 0.0 | 1.76 Output | 0.00034332 | 0.00034332 | 0.00034332 | 0.0 | 0.00 Modify | 0.0013275 | 0.0013275 | 0.0013275 | 0.0 | 0.02 Other | | 0.2402 | | | 3.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74998 ave 74998 max 74998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74998 Ave neighs/atom = 646.534 Neighbor list builds = 134 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2136778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2136778 -200.41981 -200.41981 -25.14905 43.464752 21.454266 -140.36617 -200.41981 0 2136800 -200.42216 -200.42216 2.6434247 8.4755115 -0.37065435 -0.17458315 -200.42216 0 2136900 -200.42273 -200.42273 -0.50947922 -0.58674421 -0.19831837 -0.74337507 -200.42273 0 2137000 -200.42274 -200.42274 -0.049954411 -0.16950977 -0.28044702 0.30009355 -200.42274 0 2137100 -200.42275 -200.42275 -0.14056902 -0.26715278 -0.52168911 0.36713484 -200.42275 0 2137200 -200.42275 -200.42275 0.011306028 -0.0042835445 -0.012240131 0.05044176 -200.42275 0 2137300 -200.42275 -200.42275 -0.00083029616 -0.017017599 0.010356053 0.0041706575 -200.42275 0 2137400 -200.42275 -200.42275 -0.001300582 -0.0017837685 -0.0041958308 0.0020778534 -200.42275 0 2137452 -200.42275 -200.42275 0.00047536989 -2.6542943e-05 0.0012564697 0.00019618294 -200.42275 0 Loop time of 7.35331 on 1 procs for 674 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.419814051 -200.422748475 -200.422748475 Force two-norm initial, final = 0.611667 5.17011e-06 Force max component initial, final = 0.568961 5.09167e-06 Final line search alpha, max atom move = 1 5.09167e-06 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6548 | 6.6548 | 6.6548 | 0.0 | 90.50 Neigh | 0.33984 | 0.33984 | 0.33984 | 0.0 | 4.62 Comm | 0.10256 | 0.10256 | 0.10256 | 0.0 | 1.39 Output | 0.00042772 | 0.00042772 | 0.00042772 | 0.0 | 0.01 Modify | 0.0014393 | 0.0014393 | 0.0014393 | 0.0 | 0.02 Other | | 0.2543 | | | 3.46 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: 74902 ave 74902 max 74902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74902 Ave neighs/atom = 645.707 Neighbor list builds = 116 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 : 2137452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2137452 -200.49432 -200.49432 -24.22523 34.32409 26.478934 -133.47871 -200.49432 0 2137500 -200.4967 -200.4967 5.2936241 7.2958515 1.5644033 7.0206176 -200.4967 0 2137600 -200.49703 -200.49703 1.6272875 0.35170479 3.79755 0.73260783 -200.49703 0 2137700 -200.49705 -200.49705 0.21973264 0.69253088 -0.011802052 -0.021530889 -200.49705 0 2137800 -200.49705 -200.49705 -0.14605593 0.045435476 0.15582333 -0.6394266 -200.49705 0 2137900 -200.49705 -200.49705 -0.073928742 0.037353605 -0.022673384 -0.23646645 -200.49705 0 2138000 -200.49705 -200.49705 -0.043417784 0.12465237 -0.064955521 -0.1899502 -200.49705 0 2138100 -200.49705 -200.49705 -0.002760621 0.004934895 -0.01793667 0.0047199116 -200.49705 0 2138200 -200.49705 -200.49705 0.0011663372 0.001656666 0.00065986994 0.0011824757 -200.49705 0 2138300 -200.49705 -200.49705 1.7173245e-06 -0.00033792914 0.00025889847 8.4182643e-05 -200.49705 0 2138400 -200.49705 -200.49705 -2.5221894e-06 -1.501092e-06 -3.1812869e-06 -2.8841892e-06 -200.49705 0 2138500 -200.49705 -200.49705 7.9739235e-10 -8.7341458e-10 1.5159773e-09 1.7496143e-09 -200.49705 0 2138524 -200.49705 -200.49705 -3.0199825e-08 -2.6840113e-08 -4.2146268e-08 -2.1613093e-08 -200.49705 0 Loop time of 11.5107 on 1 procs for 1072 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.494316145 -200.497048612 -200.497048612 Force two-norm initial, final = 0.578211 2.20865e-10 Force max component initial, final = 0.5409 1.70743e-10 Final line search alpha, max atom move = 1 1.70743e-10 Iterations, force evaluations = 1072 2144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.497 | 10.497 | 10.497 | 0.0 | 91.19 Neigh | 0.41867 | 0.41867 | 0.41867 | 0.0 | 3.64 Comm | 0.17155 | 0.17155 | 0.17155 | 0.0 | 1.49 Output | 0.00064802 | 0.00064802 | 0.00064802 | 0.0 | 0.01 Modify | 0.0021889 | 0.0021889 | 0.0021889 | 0.0 | 0.02 Other | | 0.4208 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74874 ave 74874 max 74874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74874 Ave neighs/atom = 645.466 Neighbor list builds = 142 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2138524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2138524 -200.56234 -200.56234 -21.825889 21.808319 32.433295 -119.71928 -200.56234 0 2138600 -200.56458 -200.56458 -0.15655177 -0.54451582 -1.3229511 1.3978116 -200.56458 0 2138700 -200.56461 -200.56461 -0.24025939 -0.8225365 0.4579474 -0.35618907 -200.56461 0 2138800 -200.56461 -200.56461 -0.016101844 0.26977085 0.20990234 -0.52797872 -200.56461 0 2138900 -200.56461 -200.56461 -0.29645955 -0.15474635 -0.14209726 -0.59253504 -200.56461 0 2139000 -200.56461 -200.56461 -0.00058365556 0.0077122547 -0.00033807396 -0.0091251474 -200.56461 0 2139100 -200.56461 -200.56461 -0.0053854592 -0.0082230332 -0.0024298163 -0.0055035279 -200.56461 0 2139200 -200.56461 -200.56461 0.00041175441 0.0002322843 0.001002671 3.0797566e-07 -200.56461 0 2139284 -200.56461 -200.56461 6.5680757e-06 9.0044613e-06 2.9826012e-05 -1.9126246e-05 -200.56461 0 Loop time of 8.11084 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 = -200.562338494 -200.564607503 -200.564607503 Force two-norm initial, final = 0.518936 1.60453e-07 Force max component initial, final = 0.485025 1.20798e-07 Final line search alpha, max atom move = 1 1.20798e-07 Iterations, force evaluations = 760 1519 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3846 | 7.3846 | 7.3846 | 0.0 | 91.05 Neigh | 0.23334 | 0.23334 | 0.23334 | 0.0 | 2.88 Comm | 0.13971 | 0.13971 | 0.13971 | 0.0 | 1.72 Output | 0.0004065 | 0.0004065 | 0.0004065 | 0.0 | 0.01 Modify | 0.0016115 | 0.0016115 | 0.0016115 | 0.0 | 0.02 Other | | 0.3512 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74906 ave 74906 max 74906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74906 Ave neighs/atom = 645.741 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 : 2139284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2139284 -200.61994 -200.61994 -18.285482 6.552633 38.376241 -99.785319 -200.61994 0 2139300 -200.62107 -200.62107 -21.454686 -16.714501 -21.374244 -26.275312 -200.62107 0 2139400 -200.62147 -200.62147 -1.1896345 2.587008 -1.3295412 -4.8263701 -200.62147 0 2139500 -200.62154 -200.62154 -1.4390761 -3.9698187 -2.3958626 2.0484531 -200.62154 0 2139600 -200.62156 -200.62156 -1.0127289 -0.85332447 -1.1225567 -1.0623054 -200.62156 0 2139700 -200.62156 -200.62156 -0.27221196 -0.33615273 -0.4020816 -0.078401538 -200.62156 0 2139800 -200.62156 -200.62156 0.016110356 -0.16356791 -0.0025598349 0.21445881 -200.62156 0 2139900 -200.62156 -200.62156 0.012210288 -0.019441379 0.015185876 0.040886368 -200.62156 0 2140000 -200.62156 -200.62156 0.012337233 0.0067519305 0.016310335 0.013949432 -200.62156 0 2140100 -200.62156 -200.62156 -0.0020942514 -0.0003023325 -0.0051565969 -0.00082382489 -200.62156 0 2140200 -200.62156 -200.62156 0.00014393122 0.00011130631 0.00026997235 5.0515008e-05 -200.62156 0 2140300 -200.62156 -200.62156 -2.6989044e-06 -1.3218001e-06 -6.2044812e-06 -5.7043187e-07 -200.62156 0 2140400 -200.62156 -200.62156 -9.6919665e-08 -1.16107e-07 -9.6244665e-08 -7.840733e-08 -200.62156 0 2140500 -200.62156 -200.62156 -1.0639982e-08 -4.5108888e-08 -2.8976575e-09 1.6086599e-08 -200.62156 0 2140600 -200.62156 -200.62156 -1.490785e-10 9.7320365e-10 7.1550799e-11 -1.49199e-09 -200.62156 0 2140672 -200.62156 -200.62156 7.3650488e-10 1.0960715e-09 3.4031824e-10 7.731249e-10 -200.62156 0 Loop time of 15.6882 on 1 procs for 1388 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.619937471 -200.621562295 -200.621562295 Force two-norm initial, final = 0.441148 5.7582e-12 Force max component initial, final = 0.404179 4.43856e-12 Final line search alpha, max atom move = 1 4.43856e-12 Iterations, force evaluations = 1388 2776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.658 | 13.658 | 13.658 | 0.0 | 87.06 Neigh | 1.1156 | 1.1156 | 1.1156 | 0.0 | 7.11 Comm | 0.26272 | 0.26272 | 0.26272 | 0.0 | 1.67 Output | 0.00084734 | 0.00084734 | 0.00084734 | 0.0 | 0.01 Modify | 0.0027902 | 0.0027902 | 0.0027902 | 0.0 | 0.02 Other | | 0.6482 | | | 4.13 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: 74914 ave 74914 max 74914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74914 Ave neighs/atom = 645.81 Neighbor list builds = 412 Dangerous builds = 314 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2140672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2140672 -200.66379 -200.66379 -13.922166 -10.774684 44.2805 -75.272314 -200.66379 0 2140700 -200.66463 -200.66463 6.1722605 9.6043933 3.0812034 5.8311849 -200.66463 0 2140800 -200.66474 -200.66474 -0.61081089 0.26454956 0.16092642 -2.2579086 -200.66474 0 2140900 -200.66475 -200.66475 0.49512396 0.26200869 0.48835102 0.73501215 -200.66475 0 2141000 -200.66475 -200.66475 -0.48256598 -0.68010173 0.033877505 -0.8014737 -200.66475 0 2141100 -200.66475 -200.66475 -0.033027402 -0.02402923 -0.028660423 -0.046392553 -200.66475 0 2141200 -200.66475 -200.66475 -0.020572245 -0.028797882 -0.009046195 -0.023872657 -200.66475 0 2141300 -200.66475 -200.66475 -0.021883916 -0.041964194 0.0067747482 -0.030462301 -200.66475 0 2141400 -200.66475 -200.66475 -0.032853385 -0.10215596 -0.048869701 0.052465504 -200.66475 0 2141500 -200.66475 -200.66475 -0.0025583069 -0.091621844 0.036615198 0.047331725 -200.66475 0 2141600 -200.66475 -200.66475 0.0015959211 -0.00024084921 0.0048141001 0.00021451236 -200.66475 0 2141700 -200.66475 -200.66475 -0.00039006711 -0.00085376836 0.0011004432 -0.0014168761 -200.66475 0 2141800 -200.66475 -200.66475 -0.0024750646 -0.00046635471 -0.004131801 -0.0028270381 -200.66475 0 2141900 -200.66475 -200.66475 -7.7055932e-06 0.00011005469 0.00029303858 -0.00042621005 -200.66475 0 2142000 -200.66475 -200.66475 -9.7680187e-06 -4.4232627e-05 -9.9747442e-07 1.5926045e-05 -200.66475 0 2142100 -200.66475 -200.66475 7.1326762e-08 4.3335494e-06 5.3044633e-06 -9.4240324e-06 -200.66475 0 2142200 -200.66475 -200.66475 -1.8001643e-07 -2.0442851e-07 -4.3915374e-07 1.0353295e-07 -200.66475 0 2142300 -200.66475 -200.66475 1.2199887e-07 1.2070972e-07 -1.3202293e-08 2.5848918e-07 -200.66475 0 2142393 -200.66475 -200.66475 -3.8463423e-08 -3.2585512e-08 -4.5437435e-09 -7.8261014e-08 -200.66475 0 Loop time of 18.0914 on 1 procs for 1721 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.66379464 -200.664751794 -200.664751794 Force two-norm initial, final = 0.361508 3.48415e-10 Force max component initial, final = 0.304838 3.17e-10 Final line search alpha, max atom move = 1 3.17e-10 Iterations, force evaluations = 1721 3441 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.815 | 16.815 | 16.815 | 0.0 | 92.94 Neigh | 0.28016 | 0.28016 | 0.28016 | 0.0 | 1.55 Comm | 0.30369 | 0.30369 | 0.30369 | 0.0 | 1.68 Output | 0.00099039 | 0.00099039 | 0.00099039 | 0.0 | 0.01 Modify | 0.0034888 | 0.0034888 | 0.0034888 | 0.0 | 0.02 Other | | 0.6885 | | | 3.81 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: 74942 ave 74942 max 74942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74942 Ave neighs/atom = 646.052 Neighbor list builds = 96 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2142393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2142393 -200.6919 -200.6919 -8.9466451 -28.069385 49.148329 -47.918879 -200.6919 0 2142400 -200.69218 -200.69218 0.77586257 2.6385086 0.43400053 -0.74492137 -200.69218 0 2142500 -200.69232 -200.69232 -0.2585224 -1.4246098 3.4412337 -2.7921911 -200.69232 0 2142600 -200.69232 -200.69232 0.30544265 0.25893099 0.28430456 0.37309238 -200.69232 0 2142700 -200.69233 -200.69233 0.079009748 0.17262208 -0.073172003 0.13757917 -200.69233 0 2142800 -200.69233 -200.69233 0.0162878 0.0197262 0.0037178059 0.025419395 -200.69233 0 2142900 -200.69233 -200.69233 0.016156121 0.024781032 0.0088235681 0.014863763 -200.69233 0 2143000 -200.69233 -200.69233 0.0094673653 0.038558649 0.023046005 -0.033202558 -200.69233 0 2143100 -200.69233 -200.69233 -0.0037930573 -0.035861232 0.016508255 0.0079738048 -200.69233 0 2143200 -200.69233 -200.69233 0.0013609409 0.0012773835 0.0013848546 0.0014205847 -200.69233 0 2143300 -200.69233 -200.69233 0.00046799507 0.00043514229 0.00015438628 0.00081445665 -200.69233 0 2143400 -200.69233 -200.69233 2.7009809e-07 1.954294e-07 -9.1875485e-08 7.0674035e-07 -200.69233 0 2143492 -200.69233 -200.69233 4.0020537e-09 1.5570589e-07 -1.5477553e-07 1.1075802e-08 -200.69233 0 Loop time of 11.6668 on 1 procs for 1099 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.691900767 -200.692326782 -200.692326782 Force two-norm initial, final = 0.302846 2.45845e-09 Force max component initial, final = 0.199016 6.30554e-10 Final line search alpha, max atom move = 0.5 3.15277e-10 Iterations, force evaluations = 1099 2198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.79 | 10.79 | 10.79 | 0.0 | 92.48 Neigh | 0.20315 | 0.20315 | 0.20315 | 0.0 | 1.74 Comm | 0.23329 | 0.23329 | 0.23329 | 0.0 | 2.00 Output | 0.00067806 | 0.00067806 | 0.00067806 | 0.0 | 0.01 Modify | 0.0022311 | 0.0022311 | 0.0022311 | 0.0 | 0.02 Other | | 0.4379 | | | 3.75 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: 74862 ave 74862 max 74862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74862 Ave neighs/atom = 645.362 Neighbor list builds = 90 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 : 2143492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2143492 -200.70398 -200.70398 -3.7895884 -43.813187 52.390757 -19.946335 -200.70398 0 2143500 -200.70409 -200.70409 0.45207829 -0.61475623 0.87421767 1.0967734 -200.70409 0 2143600 -200.70411 -200.70411 0.50736093 0.70606786 0.070917033 0.74509789 -200.70411 0 2143700 -200.70411 -200.70411 0.25031148 0.7544779 0.26452307 -0.26806654 -200.70411 0 2143800 -200.70411 -200.70411 0.12565389 0.13375433 -0.031156121 0.27436347 -200.70411 0 2143900 -200.70411 -200.70411 -0.019677755 -0.023344071 -0.030783519 -0.0049056752 -200.70411 0 2144000 -200.70411 -200.70411 -0.0055235344 -0.008318647 -0.0074281404 -0.00082381573 -200.70411 0 2144100 -200.70411 -200.70411 -0.00043948125 -0.0003966101 -0.00048732563 -0.00043450801 -200.70411 0 2144200 -200.70411 -200.70411 -1.725086e-07 3.6977881e-06 2.4289748e-05 -2.8505062e-05 -200.70411 0 2144238 -200.70411 -200.70411 -1.1478627e-10 -3.2121244e-06 2.9163472e-06 2.9543287e-07 -200.70411 0 Loop time of 7.8265 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 = -200.703979248 -200.704114646 -200.704114646 Force two-norm initial, final = 0.288619 2.2261e-08 Force max component initial, final = 0.212129 1.3009e-08 Final line search alpha, max atom move = 1 1.3009e-08 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3003 | 7.3003 | 7.3003 | 0.0 | 93.28 Neigh | 0.096778 | 0.096778 | 0.096778 | 0.0 | 1.24 Comm | 0.098196 | 0.098196 | 0.098196 | 0.0 | 1.25 Output | 0.00048614 | 0.00048614 | 0.00048614 | 0.0 | 0.01 Modify | 0.0015295 | 0.0015295 | 0.0015295 | 0.0 | 0.02 Other | | 0.3292 | | | 4.21 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: 74810 ave 74810 max 74810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74810 Ave neighs/atom = 644.914 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 : 2144238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2144238 -200.70156 -200.70156 1.0178027 -56.547871 54.272549 5.3287306 -200.70156 0 2144300 -200.70165 -200.70165 -0.12307588 -0.32199131 -0.062130626 0.014894299 -200.70165 0 2144400 -200.70165 -200.70165 -0.072450059 -0.014032838 -0.10393477 -0.09938257 -200.70165 0 2144500 -200.70165 -200.70165 0.013635229 0.033857169 -0.016255234 0.023303753 -200.70165 0 2144600 -200.70165 -200.70165 6.8872383e-05 -0.0039959838 0.0098218816 -0.0056192807 -200.70165 0 2144700 -200.70165 -200.70165 3.6419116e-06 -6.7805444e-06 6.8312571e-06 1.0875022e-05 -200.70165 0 2144800 -200.70165 -200.70165 1.0033508e-06 5.8978304e-07 8.0025125e-07 1.6200182e-06 -200.70165 0 2144900 -200.70165 -200.70165 3.9675761e-09 1.1108723e-08 -1.0715152e-08 1.1509157e-08 -200.70165 0 2144982 -200.70165 -200.70165 1.6357797e-09 3.2406121e-09 1.758093e-09 -9.1366112e-11 -200.70165 0 Loop time of 7.7375 on 1 procs for 744 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.701560846 -200.701649622 -200.701649622 Force two-norm initial, final = 0.318141 1.79276e-11 Force max component initial, final = 0.228954 1.31255e-11 Final line search alpha, max atom move = 1 1.31255e-11 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3063 | 7.3063 | 7.3063 | 0.0 | 94.43 Neigh | 0.019514 | 0.019514 | 0.019514 | 0.0 | 0.25 Comm | 0.10387 | 0.10387 | 0.10387 | 0.0 | 1.34 Output | 0.00040984 | 0.00040984 | 0.00040984 | 0.0 | 0.01 Modify | 0.0015297 | 0.0015297 | 0.0015297 | 0.0 | 0.02 Other | | 0.3059 | | | 3.95 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: 74790 ave 74790 max 74790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74790 Ave neighs/atom = 644.741 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 : 2144982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2144982 -200.68763 -200.68763 4.4227569 -64.650638 53.652348 24.266561 -200.68763 0 2145000 -200.6878 -200.6878 -2.9671483 -1.5133027 -2.018837 -5.369305 -200.6878 0 2145100 -200.68782 -200.68782 -0.66737974 -1.2953818 0.0025082966 -0.70926568 -200.68782 0 2145200 -200.68782 -200.68782 -0.033048891 0.2043014 -0.2377527 -0.065695369 -200.68782 0 2145300 -200.68782 -200.68782 -0.029573011 0.0039997984 0.0020993945 -0.094818227 -200.68782 0 2145400 -200.68782 -200.68782 0.00087007312 -0.0052844997 -0.0017140345 0.0096087536 -200.68782 0 2145500 -200.68782 -200.68782 0.026693598 0.031866578 0.01886346 0.029350756 -200.68782 0 2145600 -200.68782 -200.68782 0.00065240726 -0.0054667112 0.0028481449 0.0045757881 -200.68782 0 2145700 -200.68782 -200.68782 0.00063541383 0.00060485674 0.00072184579 0.00057953898 -200.68782 0 2145800 -200.68782 -200.68782 6.5794719e-05 -4.8147838e-05 0.00020383852 4.1693472e-05 -200.68782 0 2145900 -200.68782 -200.68782 8.9268427e-05 0.00021367388 -8.1123194e-05 0.0001352546 -200.68782 0 2145969 -200.68782 -200.68782 -0.00010522984 -0.00011143273 -9.5161019e-05 -0.00010909577 -200.68782 0 Loop time of 10.3158 on 1 procs for 987 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.68762561 -200.687816692 -200.687816692 Force two-norm initial, final = 0.354655 1.11361e-06 Force max component initial, final = 0.261763 4.51375e-07 Final line search alpha, max atom move = 1 4.51375e-07 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6272 | 9.6272 | 9.6272 | 0.0 | 93.32 Neigh | 0.11021 | 0.11021 | 0.11021 | 0.0 | 1.07 Comm | 0.14952 | 0.14952 | 0.14952 | 0.0 | 1.45 Output | 0.00058532 | 0.00058532 | 0.00058532 | 0.0 | 0.01 Modify | 0.010202 | 0.010202 | 0.010202 | 0.0 | 0.10 Other | | 0.4181 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74418 ave 74418 max 74418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74418 Ave neighs/atom = 641.534 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 : 2145969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2145969 -200.70502 -200.70502 -5.5307093 1.3164008 12.225139 -30.133668 -200.70502 0 2146000 -200.70515 -200.70515 -0.94753454 -2.5353278 -5.1049619 4.797686 -200.70515 0 2146100 -200.70517 -200.70517 -0.066207799 0.098745683 0.15051798 -0.44788706 -200.70517 0 2146200 -200.70517 -200.70517 0.16534521 -0.52281226 -0.12181549 1.1406634 -200.70517 0 2146300 -200.70517 -200.70517 0.0075266903 0.0036254451 0.021184386 -0.0022297606 -200.70517 0 2146400 -200.70517 -200.70517 0.021676705 -0.0029726666 0.010479008 0.057523773 -200.70517 0 2146500 -200.70517 -200.70517 0.0010658863 0.0011494687 0.0015392828 0.00050890741 -200.70517 0 2146600 -200.70517 -200.70517 0.00023569348 0.00045355978 -3.8083574e-05 0.00029160422 -200.70517 0 2146700 -200.70517 -200.70517 8.4446436e-07 8.2637212e-07 9.7974489e-07 7.2727608e-07 -200.70517 0 2146800 -200.70517 -200.70517 -6.1053916e-09 -3.0365049e-08 2.8189734e-09 9.2299006e-09 -200.70517 0 2146900 -200.70517 -200.70517 -7.0847733e-10 -8.418508e-10 -3.9927628e-10 -8.843049e-10 -200.70517 0 2146934 -200.70517 -200.70517 3.0480334e-10 1.3178916e-10 2.8564512e-10 4.9697574e-10 -200.70517 0 Loop time of 10.1501 on 1 procs for 965 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.70501885 -200.705172998 -200.705172998 Force two-norm initial, final = 0.134039 2.5726e-12 Force max component initial, final = 0.122012 2.01242e-12 Final line search alpha, max atom move = 1 2.01242e-12 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.445 | 9.445 | 9.445 | 0.0 | 93.05 Neigh | 0.16356 | 0.16356 | 0.16356 | 0.0 | 1.61 Comm | 0.15071 | 0.15071 | 0.15071 | 0.0 | 1.48 Output | 0.00061131 | 0.00061131 | 0.00061131 | 0.0 | 0.01 Modify | 0.001991 | 0.001991 | 0.001991 | 0.0 | 0.02 Other | | 0.3882 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74418 ave 74418 max 74418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74418 Ave neighs/atom = 641.534 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 : 2146934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2146934 -200.68577 -200.68577 6.4045431 -68.448587 53.903973 33.758244 -200.68577 0 2147000 -200.68604 -200.68604 0.52950871 -1.5748053 0.85143262 2.3118988 -200.68604 0 2147100 -200.68605 -200.68605 -0.048140836 0.91108468 -0.47323954 -0.58226765 -200.68605 0 2147200 -200.68605 -200.68605 0.088581528 -0.13933528 -0.085279986 0.49035985 -200.68605 0 2147300 -200.68605 -200.68605 -0.093451968 -0.12602024 -0.15216029 -0.0021753758 -200.68605 0 2147400 -200.68605 -200.68605 0.012954287 0.008415091 0.0096779996 0.020769771 -200.68605 0 2147500 -200.68605 -200.68605 0.0050502534 0.0045353391 -0.00015693445 0.010772356 -200.68605 0 2147600 -200.68605 -200.68605 -3.1994803e-05 0.00011892957 -4.0879166e-06 -0.00021082606 -200.68605 0 2147700 -200.68605 -200.68605 9.2031673e-06 9.2501486e-06 9.1851649e-06 9.1741884e-06 -200.68605 0 2147783 -200.68605 -200.68605 1.3892453e-09 1.6625637e-09 9.9605102e-10 1.5091212e-09 -200.68605 0 Loop time of 9.00093 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 = -200.685771944 -200.686052446 -200.686052446 Force two-norm initial, final = 0.379319 1.4215e-11 Force max component initial, final = 0.277136 6.73458e-12 Final line search alpha, max atom move = 1 6.73458e-12 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2701 | 8.2701 | 8.2701 | 0.0 | 91.88 Neigh | 0.19652 | 0.19652 | 0.19652 | 0.0 | 2.18 Comm | 0.18924 | 0.18924 | 0.18924 | 0.0 | 2.10 Output | 0.00045824 | 0.00045824 | 0.00045824 | 0.0 | 0.01 Modify | 0.0017407 | 0.0017407 | 0.0017407 | 0.0 | 0.02 Other | | 0.3429 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74206 ave 74206 max 74206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74206 Ave neighs/atom = 639.707 Neighbor list builds = 73 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2147783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2147783 -200.66215 -200.66215 7.5274038 -66.75199 48.187724 41.146477 -200.66215 0 2147800 -200.66245 -200.66245 -0.73421163 -3.3415212 -0.92175602 2.0606424 -200.66245 0 2147900 -200.6625 -200.6625 -0.2720415 -0.77485847 0.83573067 -0.87699671 -200.6625 0 2148000 -200.6625 -200.6625 -0.16225705 0.13426399 -0.37503597 -0.24599919 -200.6625 0 2148100 -200.6625 -200.6625 0.26095226 -0.012333738 0.35330224 0.44188828 -200.6625 0 2148200 -200.66251 -200.66251 0.027275124 0.031206129 0.052024919 -0.0014056765 -200.66251 0 2148300 -200.66251 -200.66251 0.0045884703 -0.0040882169 0.0045809263 0.013272702 -200.66251 0 2148400 -200.66251 -200.66251 -0.0013082455 -0.00011263544 -0.00038932455 -0.0034227766 -200.66251 0 2148500 -200.66251 -200.66251 -0.00059760283 0.0023163245 0.0023083967 -0.0064175297 -200.66251 0 2148539 -200.66251 -200.66251 -5.4743683e-06 4.8399766e-05 -2.785979e-05 -3.6963082e-05 -200.66251 0 Loop time of 8.00475 on 1 procs for 756 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.662147437 -200.662505115 -200.662505115 Force two-norm initial, final = 0.374203 1.76012e-06 Force max component initial, final = 0.270281 4.27543e-07 Final line search alpha, max atom move = 0.5 2.13771e-07 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4293 | 7.4293 | 7.4293 | 0.0 | 92.81 Neigh | 0.15986 | 0.15986 | 0.15986 | 0.0 | 2.00 Comm | 0.12616 | 0.12616 | 0.12616 | 0.0 | 1.58 Output | 0.00044012 | 0.00044012 | 0.00044012 | 0.0 | 0.01 Modify | 0.0015433 | 0.0015433 | 0.0015433 | 0.0 | 0.02 Other | | 0.2875 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74210 ave 74210 max 74210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74210 Ave neighs/atom = 639.741 Neighbor list builds = 50 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2148539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2148539 -200.63772 -200.63772 8.1310467 -60.40916 41.574865 43.227436 -200.63772 0 2148600 -200.63807 -200.63807 0.052237142 -0.66615841 -3.6208274 4.4436972 -200.63807 0 2148700 -200.63808 -200.63808 -0.22559963 -0.10127164 -0.53512632 -0.040400921 -200.63808 0 2148800 -200.63808 -200.63808 0.092497237 0.16381953 0.12286476 -0.0091925738 -200.63808 0 2148900 -200.63808 -200.63808 -0.042623117 0.015321627 -0.11793711 -0.025253867 -200.63808 0 2149000 -200.63808 -200.63808 0.040520719 0.026379273 0.045049733 0.05013315 -200.63808 0 2149100 -200.63808 -200.63808 -0.01189155 -0.016488877 -0.016889054 -0.0022967196 -200.63808 0 2149200 -200.63808 -200.63808 0.0095201939 0.0099275257 0.0072917011 0.011341355 -200.63808 0 2149300 -200.63808 -200.63808 9.3540819e-05 8.7031017e-05 6.0297473e-05 0.00013329397 -200.63808 0 2149400 -200.63808 -200.63808 9.1333259e-07 5.8054969e-07 5.1221034e-07 1.6472377e-06 -200.63808 0 2149500 -200.63808 -200.63808 -3.3114222e-08 -4.0696994e-07 -2.7598776e-07 5.8361503e-07 -200.63808 0 2149600 -200.63808 -200.63808 9.7439342e-11 -2.9757536e-11 6.2497282e-10 -3.0289726e-10 -200.63808 0 2149700 -200.63808 -200.63808 1.3610649e-10 8.7148465e-11 8.7092895e-11 2.340781e-10 -200.63808 0 2149759 -200.63808 -200.63808 -2.0354426e-10 2.2329118e-10 2.0438221e-11 -8.5436219e-10 -200.63808 0 Loop time of 12.8425 on 1 procs for 1220 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.637720386 -200.638080709 -200.638080709 Force two-norm initial, final = 0.346483 3.64266e-12 Force max component initial, final = 0.244612 3.45915e-12 Final line search alpha, max atom move = 1 3.45915e-12 Iterations, force evaluations = 1220 2440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.955 | 11.955 | 11.955 | 0.0 | 93.09 Neigh | 0.13153 | 0.13153 | 0.13153 | 0.0 | 1.02 Comm | 0.24952 | 0.24952 | 0.24952 | 0.0 | 1.94 Output | 0.0088913 | 0.0088913 | 0.0088913 | 0.0 | 0.07 Modify | 0.0025079 | 0.0025079 | 0.0025079 | 0.0 | 0.02 Other | | 0.4952 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73966 ave 73966 max 73966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73966 Ave neighs/atom = 637.638 Neighbor list builds = 52 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2149759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2149759 -200.61554 -200.61554 7.0374257 -51.277218 33.327408 39.062086 -200.61554 0 2149800 -200.61581 -200.61581 -4.1172134 -6.7299715 -3.1033327 -2.5183361 -200.61581 0 2149900 -200.61582 -200.61582 1.0953148 0.45656406 1.8196981 1.0096824 -200.61582 0 2150000 -200.61582 -200.61582 -0.60911647 -0.53744225 -0.74473797 -0.54516919 -200.61582 0 2150100 -200.61582 -200.61582 -0.0031198602 0.035755933 -0.048034694 0.0029191801 -200.61582 0 2150200 -200.61582 -200.61582 -0.0014332482 0.012221246 -0.026426609 0.0099056187 -200.61582 0 2150300 -200.61582 -200.61582 0.00076213612 0.00065519191 0.00028945206 0.0013417644 -200.61582 0 2150400 -200.61582 -200.61582 2.5127941e-05 2.5773736e-05 3.0110169e-05 1.9499917e-05 -200.61582 0 2150500 -200.61582 -200.61582 -1.203668e-06 -5.8420804e-06 4.2653862e-06 -2.0343099e-06 -200.61582 0 2150600 -200.61582 -200.61582 3.5801366e-11 2.1987636e-09 -2.9744131e-10 -1.7939182e-09 -200.61582 0 2150678 -200.61582 -200.61582 -1.9974162e-09 4.2638695e-09 -3.3832399e-09 -6.8728781e-09 -200.61582 0 Loop time of 9.79712 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 = -200.615538259 -200.615822256 -200.615822256 Force two-norm initial, final = 0.295593 3.77316e-11 Force max component initial, final = 0.207647 2.78291e-11 Final line search alpha, max atom move = 1 2.78291e-11 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0109 | 9.0109 | 9.0109 | 0.0 | 91.97 Neigh | 0.20956 | 0.20956 | 0.20956 | 0.0 | 2.14 Comm | 0.1711 | 0.1711 | 0.1711 | 0.0 | 1.75 Output | 0.0005579 | 0.0005579 | 0.0005579 | 0.0 | 0.01 Modify | 0.0018787 | 0.0018787 | 0.0018787 | 0.0 | 0.02 Other | | 0.4032 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74178 ave 74178 max 74178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74178 Ave neighs/atom = 639.466 Neighbor list builds = 66 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 : 2150678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2150678 -200.59794 -200.59794 6.0528197 -38.125652 24.540668 31.743443 -200.59794 0 2150700 -200.59809 -200.59809 -0.59403554 -2.1709561 -0.22149469 0.61034418 -200.59809 0 2150800 -200.59812 -200.59812 0.79972074 0.18997862 0.48004498 1.7291386 -200.59812 0 2150900 -200.59812 -200.59812 -0.12925208 -0.096889094 -0.16895166 -0.12191548 -200.59812 0 2151000 -200.59812 -200.59812 -0.0034771655 -0.016817154 -0.017032682 0.023418339 -200.59812 0 2151100 -200.59812 -200.59812 0.006597955 0.002209158 0.011104004 0.0064807026 -200.59812 0 2151200 -200.59812 -200.59812 -8.7348881e-05 6.6625445e-05 -0.00036492519 3.6253107e-05 -200.59812 0 2151300 -200.59812 -200.59812 -2.4521001e-05 -2.1802709e-05 -2.8096259e-05 -2.3664037e-05 -200.59812 0 2151400 -200.59812 -200.59812 -3.0147809e-06 -4.5079914e-06 -1.4661597e-06 -3.0701915e-06 -200.59812 0 2151461 -200.59812 -200.59812 -2.5075478e-09 -3.593011e-09 4.2806252e-10 -4.357695e-09 -200.59812 0 Loop time of 8.30525 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 = -200.597938393 -200.598115909 -200.598115909 Force two-norm initial, final = 0.225592 1.74182e-10 Force max component initial, final = 0.154399 3.64073e-11 Final line search alpha, max atom move = 1 3.64073e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7114 | 7.7114 | 7.7114 | 0.0 | 92.85 Neigh | 0.11725 | 0.11725 | 0.11725 | 0.0 | 1.41 Comm | 0.13779 | 0.13779 | 0.13779 | 0.0 | 1.66 Output | 0.0004828 | 0.0004828 | 0.0004828 | 0.0 | 0.01 Modify | 0.0015917 | 0.0015917 | 0.0015917 | 0.0 | 0.02 Other | | 0.3367 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74150 ave 74150 max 74150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74150 Ave neighs/atom = 639.224 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 : 2151461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2151461 -200.5866 -200.5866 3.9964344 -23.643137 15.181746 20.450695 -200.5866 0 2151500 -200.58666 -200.58666 -0.92605329 -1.8063692 0.10960042 -1.0813911 -200.58666 0 2151600 -200.58667 -200.58667 -0.14940531 -0.1942847 -0.091395955 -0.16253526 -200.58667 0 2151700 -200.58667 -200.58667 0.036045585 0.086696911 -0.018103758 0.039543601 -200.58667 0 2151800 -200.58667 -200.58667 -0.00060292213 0.0073256384 -0.034940653 0.025806248 -200.58667 0 2151900 -200.58667 -200.58667 -0.0026060702 0.00056450112 -2.2119468e-06 -0.0083804999 -200.58667 0 2152000 -200.58667 -200.58667 -0.0024897135 0.00018531057 -0.0012528146 -0.0064016366 -200.58667 0 2152100 -200.58667 -200.58667 0.00096055301 0.0016440429 0.00059138751 0.00064622867 -200.58667 0 2152168 -200.58667 -200.58667 -3.6080229e-05 -8.8527485e-05 2.1996041e-05 -4.1709245e-05 -200.58667 0 Loop time of 7.45448 on 1 procs for 707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.586595343 -200.58667014 -200.58667014 Force two-norm initial, final = 0.141725 2.08132e-06 Force max component initial, final = 0.0957536 5.02805e-07 Final line search alpha, max atom move = 1 5.02805e-07 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0203 | 7.0203 | 7.0203 | 0.0 | 94.17 Neigh | 0.059598 | 0.059598 | 0.059598 | 0.0 | 0.80 Comm | 0.12621 | 0.12621 | 0.12621 | 0.0 | 1.69 Output | 0.00039601 | 0.00039601 | 0.00039601 | 0.0 | 0.01 Modify | 0.0014825 | 0.0014825 | 0.0014825 | 0.0 | 0.02 Other | | 0.2465 | | | 3.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74134 ave 74134 max 74134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74134 Ave neighs/atom = 639.086 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 : 2152168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2152168 -200.58249 -200.58249 1.509947 -8.6184313 5.2487568 7.8995156 -200.58249 0 2152200 -200.5825 -200.5825 0.88475881 0.48277775 1.3932835 0.77821514 -200.5825 0 2152300 -200.5825 -200.5825 -0.071725084 0.0029321964 -0.19155356 -0.026553892 -200.5825 0 2152400 -200.5825 -200.5825 0.051070777 0.0097724482 -0.019583628 0.16302351 -200.5825 0 2152500 -200.5825 -200.5825 -0.015331519 0.037258681 -0.043377973 -0.039875266 -200.5825 0 2152600 -200.5825 -200.5825 0.0030921315 0.0054292928 0.00073513542 0.0031119662 -200.5825 0 2152700 -200.5825 -200.5825 0.0061179121 0.010713378 0.0031232801 0.004517078 -200.5825 0 2152800 -200.5825 -200.5825 -0.00063290459 -0.0024172758 0.0025915935 -0.0020730314 -200.5825 0 2152814 -200.5825 -200.5825 -0.0037755022 -0.0031717817 -0.008653767 0.00049904216 -200.5825 0 Loop time of 6.77227 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 = -200.582487412 -200.582499621 -200.582499621 Force two-norm initial, final = 0.052334 3.83854e-05 Force max component initial, final = 0.0349053 3.50479e-05 Final line search alpha, max atom move = 1 3.50479e-05 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4081 | 6.4081 | 6.4081 | 0.0 | 94.62 Neigh | 0.015309 | 0.015309 | 0.015309 | 0.0 | 0.23 Comm | 0.1098 | 0.1098 | 0.1098 | 0.0 | 1.62 Output | 0.00040126 | 0.00040126 | 0.00040126 | 0.0 | 0.01 Modify | 0.0013065 | 0.0013065 | 0.0013065 | 0.0 | 0.02 Other | | 0.2373 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74146 ave 74146 max 74146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74146 Ave neighs/atom = 639.19 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 : 2152814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2152814 -200.58595 -200.58595 -0.99255173 7.1375001 -4.3146565 -5.8004988 -200.58595 0 2152900 -200.58595 -200.58595 0.035157139 0.023295667 0.16554446 -0.083368712 -200.58595 0 2153000 -200.58595 -200.58595 0.10471921 0.083121514 0.1617652 0.069270922 -200.58595 0 2153100 -200.58595 -200.58595 0.096649816 0.09427059 0.13624578 0.059433082 -200.58595 0 2153200 -200.58595 -200.58595 0.010830429 0.024580792 0.0071830316 0.00072746277 -200.58595 0 2153300 -200.58595 -200.58595 -0.016777288 -0.0033023447 -0.046083242 -0.00094627633 -200.58595 0 2153400 -200.58595 -200.58595 0.014627555 0.036736642 0.0085145932 -0.0013685714 -200.58595 0 2153500 -200.58595 -200.58595 -0.011000103 -0.0048603953 -0.0068546297 -0.021285285 -200.58595 0 2153586 -200.58595 -200.58595 -0.0017161488 -0.0020805567 -0.0035655991 0.00049770957 -200.58595 0 Loop time of 8.08452 on 1 procs for 772 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.585945286 -200.585953569 -200.585953569 Force two-norm initial, final = 0.0415367 2.07253e-05 Force max component initial, final = 0.0289078 1.44414e-05 Final line search alpha, max atom move = 1 1.44414e-05 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6138 | 7.6138 | 7.6138 | 0.0 | 94.18 Neigh | 0.047737 | 0.047737 | 0.047737 | 0.0 | 0.59 Comm | 0.14007 | 0.14007 | 0.14007 | 0.0 | 1.73 Output | 0.00043273 | 0.00043273 | 0.00043273 | 0.0 | 0.01 Modify | 0.0015702 | 0.0015702 | 0.0015702 | 0.0 | 0.02 Other | | 0.281 | | | 3.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74158 ave 74158 max 74158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74158 Ave neighs/atom = 639.293 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 : 2153586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2153586 -200.59667 -200.59667 -3.5173516 22.163308 -14.119743 -18.595621 -200.59667 0 2153600 -200.59673 -200.59673 0.67073678 4.3590763 -2.7650338 0.41816793 -200.59673 0 2153700 -200.59674 -200.59674 -0.024806887 -0.15731444 -0.068603735 0.15149751 -200.59674 0 2153800 -200.59674 -200.59674 -0.014322893 0.075758683 -0.063784453 -0.054942911 -200.59674 0 2153900 -200.59674 -200.59674 0.01005324 0.055817312 -0.020375521 -0.0052820693 -200.59674 0 2154000 -200.59674 -200.59674 -0.0026608404 -0.0020438879 -0.001541625 -0.0043970083 -200.59674 0 2154100 -200.59674 -200.59674 0.00064121326 0.0036170945 -0.0028049346 0.0011114799 -200.59674 0 2154200 -200.59674 -200.59674 -2.1761221e-05 -6.2508068e-05 -2.6557014e-05 2.3781418e-05 -200.59674 0 2154300 -200.59674 -200.59674 1.0036325e-06 -5.5576961e-06 7.5511287e-06 1.0174649e-06 -200.59674 0 2154400 -200.59674 -200.59674 -5.5773997e-10 9.9535197e-10 -1.4627256e-09 -1.2058463e-09 -200.59674 0 2154414 -200.59674 -200.59674 2.7889953e-09 1.435131e-08 -1.0281644e-08 4.2973205e-09 -200.59674 0 Loop time of 8.7155 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 = -200.59667195 -200.596736627 -200.596736627 Force two-norm initial, final = 0.131292 7.80049e-11 Force max component initial, final = 0.0897635 5.81153e-11 Final line search alpha, max atom move = 1 5.81153e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1552 | 8.1552 | 8.1552 | 0.0 | 93.57 Neigh | 0.063439 | 0.063439 | 0.063439 | 0.0 | 0.73 Comm | 0.14798 | 0.14798 | 0.14798 | 0.0 | 1.70 Output | 0.00054884 | 0.00054884 | 0.00054884 | 0.0 | 0.01 Modify | 0.0017607 | 0.0017607 | 0.0017607 | 0.0 | 0.02 Other | | 0.3465 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9382 ave 9382 max 9382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74146 ave 74146 max 74146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74146 Ave neighs/atom = 639.19 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2154414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2154414 -200.61373 -200.61373 -5.7263361 36.12386 -23.409373 -29.893496 -200.61373 0 2154500 -200.61388 -200.61388 0.63764058 1.6355692 -0.56544031 0.8427928 -200.61388 0 2154600 -200.61389 -200.61389 -0.22753668 -0.055700195 0.12415896 -0.7510688 -200.61389 0 2154700 -200.61389 -200.61389 -0.096775643 -0.19597189 0.13238163 -0.22673667 -200.61389 0 2154800 -200.61389 -200.61389 0.039161016 0.12798706 -0.16558388 0.15507986 -200.61389 0 2154900 -200.61389 -200.61389 0.012163819 -0.0047777844 -0.016941476 0.058210719 -200.61389 0 2154952 -200.61389 -200.61389 -0.0029767163 -0.0068788734 -0.0051717992 0.0031205237 -200.61389 0 Loop time of 5.79316 on 1 procs for 538 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.613730488 -200.613892657 -200.613892657 Force two-norm initial, final = 0.213624 3.75986e-05 Force max component initial, final = 0.146301 2.78524e-05 Final line search alpha, max atom move = 1 2.78524e-05 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3214 | 5.3214 | 5.3214 | 0.0 | 91.86 Neigh | 0.15786 | 0.15786 | 0.15786 | 0.0 | 2.72 Comm | 0.088387 | 0.088387 | 0.088387 | 0.0 | 1.53 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.00 Modify | 0.0010979 | 0.0010979 | 0.0010979 | 0.0 | 0.02 Other | | 0.2242 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9370 ave 9370 max 9370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74158 ave 74158 max 74158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74158 Ave neighs/atom = 639.293 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2154952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2154952 -200.63552 -200.63552 -7.073927 48.665929 -32.0768 -37.81091 -200.63552 0 2155000 -200.63577 -200.63577 -0.13276552 1.1955175 -1.4793742 -0.11443994 -200.63577 0 2155100 -200.63578 -200.63578 0.27804193 0.015611036 0.19037055 0.6281442 -200.63578 0 2155200 -200.63578 -200.63578 -0.48156136 -0.62094136 -0.45102023 -0.37272248 -200.63578 0 2155300 -200.63578 -200.63578 0.090632883 0.43868577 0.07776635 -0.24455347 -200.63578 0 2155400 -200.63578 -200.63578 0.021248738 0.066750294 0.066924099 -0.069928181 -200.63578 0 2155500 -200.63578 -200.63578 -0.054909664 -0.06975129 -0.058875656 -0.036102045 -200.63578 0 2155600 -200.63578 -200.63578 0.00095734171 0.00057703844 0.00057101229 0.0017239744 -200.63578 0 2155695 -200.63578 -200.63578 1.7711144e-07 -9.5012623e-07 -8.7613241e-07 2.357593e-06 -200.63578 0 Loop time of 7.88121 on 1 procs for 743 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.635516732 -200.635784968 -200.635784968 Force two-norm initial, final = 0.283033 1.62984e-07 Force max component initial, final = 0.197087 4.58369e-08 Final line search alpha, max atom move = 0.5 2.29185e-08 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2833 | 7.2833 | 7.2833 | 0.0 | 92.41 Neigh | 0.10029 | 0.10029 | 0.10029 | 0.0 | 1.27 Comm | 0.18179 | 0.18179 | 0.18179 | 0.0 | 2.31 Output | 0.00043893 | 0.00043893 | 0.00043893 | 0.0 | 0.01 Modify | 0.0015051 | 0.0015051 | 0.0015051 | 0.0 | 0.02 Other | | 0.3139 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73934 ave 73934 max 73934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73934 Ave neighs/atom = 637.362 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 : 2155695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2155695 -200.65975 -200.65975 -8.0538403 58.033835 -40.051216 -42.14414 -200.65975 0 2155700 -200.65995 -200.65995 13.573584 -15.757531 39.018129 17.460153 -200.65995 0 2155800 -200.66008 -200.66008 -0.59404436 -3.5251645 -0.090565068 1.8335965 -200.66008 0 2155900 -200.66009 -200.66009 -0.097079945 -0.8721309 0.28356879 0.29732227 -200.66009 0 2156000 -200.66009 -200.66009 -0.016084696 -0.015650075 -0.013632644 -0.01897137 -200.66009 0 2156100 -200.66009 -200.66009 0.010865568 -0.0021745394 0.011310554 0.02346069 -200.66009 0 2156200 -200.66009 -200.66009 0.0037542627 0.0031389593 0.0084646404 -0.00034081145 -200.66009 0 2156300 -200.66009 -200.66009 -0.0044733573 -0.010058263 -0.0050058313 0.0016440224 -200.66009 0 2156400 -200.66009 -200.66009 -6.732919e-08 -1.66877e-06 9.7166286e-07 4.9511959e-07 -200.66009 0 2156424 -200.66009 -200.66009 -2.0502183e-05 -0.00024211304 -0.00021971925 0.00040032573 -200.66009 0 Loop time of 7.79888 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 = -200.659745771 -200.660090358 -200.660090358 Force two-norm initial, final = 0.334392 2.09797e-06 Force max component initial, final = 0.23501 1.62131e-06 Final line search alpha, max atom move = 1 1.62131e-06 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1858 | 7.1858 | 7.1858 | 0.0 | 92.14 Neigh | 0.19407 | 0.19407 | 0.19407 | 0.0 | 2.49 Comm | 0.109 | 0.109 | 0.109 | 0.0 | 1.40 Output | 0.00045276 | 0.00045276 | 0.00045276 | 0.0 | 0.01 Modify | 0.0014815 | 0.0014815 | 0.0014815 | 0.0 | 0.02 Other | | 0.308 | | | 3.95 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: 74158 ave 74158 max 74158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74158 Ave neighs/atom = 639.293 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 : 2156424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2156424 -200.68348 -200.68348 -7.7075045 64.533197 -46.84269 -40.81302 -200.68348 0 2156500 -200.68382 -200.68382 0.42757944 1.9430594 -1.3189827 0.65866162 -200.68382 0 2156600 -200.68383 -200.68383 -0.9218064 -0.44414182 -1.2598322 -1.0614452 -200.68383 0 2156700 -200.68383 -200.68383 0.037292825 0.27698863 -0.17641168 0.011301531 -200.68383 0 2156800 -200.68383 -200.68383 -0.0074485653 -0.010639634 -0.0044842272 -0.0072218346 -200.68383 0 2156900 -200.68383 -200.68383 -0.00046213413 -0.0024666311 0.0024885514 -0.0014083227 -200.68383 0 2156961 -200.68383 -200.68383 0.0018055382 -0.0029311666 0.0061086322 0.0022391489 -200.68383 0 Loop time of 5.73629 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 = -200.683477446 -200.683830343 -200.683830343 Force two-norm initial, final = 0.364252 2.9733e-05 Force max component initial, final = 0.261314 2.47414e-05 Final line search alpha, max atom move = 1 2.47414e-05 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.237 | 5.237 | 5.237 | 0.0 | 91.30 Neigh | 0.1749 | 0.1749 | 0.1749 | 0.0 | 3.05 Comm | 0.095789 | 0.095789 | 0.095789 | 0.0 | 1.67 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.00 Modify | 0.0011117 | 0.0011117 | 0.0011117 | 0.0 | 0.02 Other | | 0.2273 | | | 3.96 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: 74142 ave 74142 max 74142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74142 Ave neighs/atom = 639.155 Neighbor list builds = 52 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2156961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2156961 -200.70321 -200.70321 -6.6560824 66.609819 -52.381476 -34.196591 -200.70321 0 2157000 -200.70348 -200.70348 1.1187965 0.096672722 1.5912512 1.6684656 -200.70348 0 2157100 -200.70349 -200.70349 0.016769038 0.18313614 -0.067721683 -0.065107341 -200.70349 0 2157200 -200.70349 -200.70349 0.012188371 -0.065997873 -0.039960515 0.1425235 -200.70349 0 2157300 -200.70349 -200.70349 -0.058378122 -0.076115516 0.015304844 -0.11432369 -200.70349 0 2157400 -200.70349 -200.70349 -0.0094376343 -0.011798566 -0.0046342278 -0.011880109 -200.70349 0 2157449 -200.70349 -200.70349 0.0035923349 -0.010891578 0.0092725983 0.012395985 -200.70349 0 Loop time of 5.2373 on 1 procs for 488 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 = -200.703211891 -200.703494306 -200.703494306 Force two-norm initial, final = 0.371032 7.8086e-05 Force max component initial, final = 0.269708 5.01965e-05 Final line search alpha, max atom move = 1 5.01965e-05 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7898 | 4.7898 | 4.7898 | 0.0 | 91.46 Neigh | 0.13817 | 0.13817 | 0.13817 | 0.0 | 2.64 Comm | 0.12278 | 0.12278 | 0.12278 | 0.0 | 2.34 Output | 0.00028849 | 0.00028849 | 0.00028849 | 0.0 | 0.01 Modify | 0.00096059 | 0.00096059 | 0.00096059 | 0.0 | 0.02 Other | | 0.1853 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74310 ave 74310 max 74310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74310 Ave neighs/atom = 640.603 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2157449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2157449 -200.71512 -200.71512 -3.8446078 64.740512 -55.883808 -20.390528 -200.71512 0 2157500 -200.71528 -200.71528 -0.04091993 0.26260725 -0.023390882 -0.36197616 -200.71528 0 2157600 -200.71529 -200.71529 0.10991653 0.38871205 -0.4591523 0.40018984 -200.71529 0 2157700 -200.71529 -200.71529 -0.284995 -0.49456783 -0.26173964 -0.098677521 -200.71529 0 2157800 -200.71529 -200.71529 0.025343759 0.057607371 0.010525609 0.0078982971 -200.71529 0 2157900 -200.71529 -200.71529 -0.0011187447 -0.0032666723 -0.0017536416 0.0016640797 -200.71529 0 2158000 -200.71529 -200.71529 0.002660324 0.0015614775 0.0010815714 0.005337923 -200.71529 0 2158100 -200.71529 -200.71529 -2.0379038e-05 -4.7225406e-05 -2.355993e-05 9.6482226e-06 -200.71529 0 2158200 -200.71529 -200.71529 -3.8505819e-07 3.7115534e-07 -6.2687676e-07 -8.9945314e-07 -200.71529 0 2158300 -200.71529 -200.71529 1.019098e-08 2.6121826e-08 -4.7360616e-09 9.1871765e-09 -200.71529 0 2158400 -200.71529 -200.71529 -1.9463946e-08 2.7885211e-09 -3.1842228e-08 -2.9338132e-08 -200.71529 0 2158415 -200.71529 -200.71529 -3.1304275e-09 -1.4088947e-08 3.4237459e-09 1.2739185e-09 -200.71529 0 Loop time of 10.1187 on 1 procs for 966 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.715119218 -200.715286459 -200.715286459 Force two-norm initial, final = 0.356385 5.96017e-11 Force max component initial, final = 0.262124 5.70188e-11 Final line search alpha, max atom move = 1 5.70188e-11 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5607 | 9.5607 | 9.5607 | 0.0 | 94.49 Neigh | 0.034838 | 0.034838 | 0.034838 | 0.0 | 0.34 Comm | 0.16951 | 0.16951 | 0.16951 | 0.0 | 1.68 Output | 0.00059104 | 0.00059104 | 0.00059104 | 0.0 | 0.01 Modify | 0.0020204 | 0.0020204 | 0.0020204 | 0.0 | 0.02 Other | | 0.351 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74742 ave 74742 max 74742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74742 Ave neighs/atom = 644.328 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 : 2158415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2158415 -200.71553 -200.71553 -0.06124589 57.946937 -57.542897 -0.58777771 -200.71553 0 2158500 -200.71562 -200.71562 -0.032559509 0.0083988056 0.014913543 -0.12099088 -200.71562 0 2158600 -200.71562 -200.71562 -0.0018654235 -0.01622367 0.084466654 -0.073839254 -200.71562 0 2158700 -200.71562 -200.71562 0.0067887089 -0.024286673 -0.0060354314 0.050688231 -200.71562 0 2158800 -200.71562 -200.71562 -0.023575085 -0.012231966 -0.036631506 -0.021861783 -200.71562 0 2158900 -200.71562 -200.71562 0.0011773156 -0.0060105426 -0.0049501216 0.014492611 -200.71562 0 2159000 -200.71562 -200.71562 -0.00290922 -0.0037838682 -0.0034474043 -0.0014963874 -200.71562 0 2159100 -200.71562 -200.71562 -0.00021634034 -0.00024342698 0.00020650442 -0.00061209847 -200.71562 0 2159184 -200.71562 -200.71562 -7.585407e-06 -1.8365347e-05 -2.0893812e-05 1.6502937e-05 -200.71562 0 Loop time of 7.99018 on 1 procs for 769 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.715526632 -200.715619242 -200.715619242 Force two-norm initial, final = 0.330687 4.76026e-07 Force max component initial, final = 0.234611 1.28677e-07 Final line search alpha, max atom move = 0.5 6.43383e-08 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5207 | 7.5207 | 7.5207 | 0.0 | 94.12 Neigh | 0.0078499 | 0.0078499 | 0.0078499 | 0.0 | 0.10 Comm | 0.13853 | 0.13853 | 0.13853 | 0.0 | 1.73 Output | 0.00041461 | 0.00041461 | 0.00041461 | 0.0 | 0.01 Modify | 0.0015831 | 0.0015831 | 0.0015831 | 0.0 | 0.02 Other | | 0.3212 | | | 4.02 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: 74726 ave 74726 max 74726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74726 Ave neighs/atom = 644.19 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2159184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2159184 -200.70148 -200.70148 4.6887242 46.133872 -56.628344 24.560644 -200.70148 0 2159200 -200.70164 -200.70164 2.3387386 1.6125053 7.239701 -1.8359906 -200.70164 0 2159300 -200.70165 -200.70165 -0.084222998 -0.020717814 0.36302154 -0.59497272 -200.70165 0 2159400 -200.70166 -200.70166 -0.026695835 -0.088332203 0.10429081 -0.096046116 -200.70166 0 2159500 -200.70166 -200.70166 -0.073177541 -0.28391305 0.10951673 -0.045136305 -200.70166 0 2159600 -200.70166 -200.70166 -0.0025077824 -0.0051874754 -0.00066809874 -0.0016677731 -200.70166 0 2159700 -200.70166 -200.70166 0.00082095487 0.0018472692 6.5186118e-05 0.00055040929 -200.70166 0 2159800 -200.70166 -200.70166 -2.1126095e-06 -4.1235556e-06 -4.8605853e-06 2.6463124e-06 -200.70166 0 2159900 -200.70166 -200.70166 -8.8918308e-09 -2.5736188e-08 -1.5608483e-08 1.4669178e-08 -200.70166 0 2160000 -200.70166 -200.70166 -3.9644038e-08 -8.9363446e-08 -3.5831476e-08 6.2628068e-09 -200.70166 0 2160100 -200.70166 -200.70166 -7.4123177e-10 3.9338914e-09 -4.1066875e-09 -2.0508992e-09 -200.70166 0 2160200 -200.70166 -200.70166 6.4081087e-10 -8.5223857e-11 -1.5059257e-09 3.5135821e-09 -200.70166 0 2160300 -200.70166 -200.70166 2.2755564e-09 4.1315843e-09 2.8478234e-09 -1.5273843e-10 -200.70166 0 2160400 -200.70166 -200.70166 -4.1499348e-11 1.2456082e-10 -2.1362694e-10 -3.5431919e-11 -200.70166 0 2160433 -200.70166 -200.70166 2.2784065e-10 5.0179395e-10 -1.649466e-10 3.466746e-10 -200.70166 0 Loop time of 13.1523 on 1 procs for 1249 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.701481969 -200.701655754 -200.701655754 Force two-norm initial, final = 0.312702 2.79887e-12 Force max component initial, final = 0.229272 2.03112e-12 Final line search alpha, max atom move = 1 2.03112e-12 Iterations, force evaluations = 1249 2498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.234 | 12.234 | 12.234 | 0.0 | 93.02 Neigh | 0.11905 | 0.11905 | 0.11905 | 0.0 | 0.91 Comm | 0.20223 | 0.20223 | 0.20223 | 0.0 | 1.54 Output | 0.00080204 | 0.00080204 | 0.00080204 | 0.0 | 0.01 Modify | 0.0025547 | 0.0025547 | 0.0025547 | 0.0 | 0.02 Other | | 0.5934 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74854 ave 74854 max 74854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74854 Ave neighs/atom = 645.293 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2160433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2160433 -200.67142 -200.67142 10.0556 30.986761 -53.782276 52.962315 -200.67142 0 2160500 -200.67191 -200.67191 1.4167275 3.5038027 0.62940874 0.11697117 -200.67191 0 2160600 -200.67192 -200.67192 -0.087791556 -0.45790525 0.045744925 0.14878566 -200.67192 0 2160700 -200.67192 -200.67192 -0.58116638 -0.58645628 -0.363026 -0.79401686 -200.67192 0 2160800 -200.67192 -200.67192 -0.079039056 -0.065628165 -0.16528261 -0.0062063901 -200.67192 0 2160900 -200.67192 -200.67192 -0.0019118896 0.0073738009 -0.0020421448 -0.011067325 -200.67192 0 2161000 -200.67192 -200.67192 -0.0015249133 -0.010485213 -0.00041873352 0.0063292067 -200.67192 0 2161100 -200.67192 -200.67192 -0.00050727542 -0.00071649122 -2.3037478e-05 -0.00078229757 -200.67192 0 2161148 -200.67192 -200.67192 -1.0482846e-06 -5.6698304e-07 -1.1497329e-06 -1.4281378e-06 -200.67192 0 Loop time of 7.57678 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 = -200.671416144 -200.671920897 -200.671920897 Force two-norm initial, final = 0.33323 2.07428e-07 Force max component initial, final = 0.217758 4.81638e-08 Final line search alpha, max atom move = 1 4.81638e-08 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0471 | 7.0471 | 7.0471 | 0.0 | 93.01 Neigh | 0.11432 | 0.11432 | 0.11432 | 0.0 | 1.51 Comm | 0.14128 | 0.14128 | 0.14128 | 0.0 | 1.86 Output | 0.00039959 | 0.00039959 | 0.00039959 | 0.0 | 0.01 Modify | 0.0014951 | 0.0014951 | 0.0014951 | 0.0 | 0.02 Other | | 0.2722 | | | 3.59 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: 74938 ave 74938 max 74938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74938 Ave neighs/atom = 646.017 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 : 2161148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2161148 -200.62553 -200.62553 15.299539 13.236543 -49.257863 81.919939 -200.62553 0 2161200 -200.62656 -200.62656 0.19460107 -4.0013742 -0.11670829 4.7018857 -200.62656 0 2161300 -200.62661 -200.62661 1.0246218 1.5535016 0.39800248 1.1223615 -200.62661 0 2161400 -200.62661 -200.62661 0.70650989 1.2768244 0.15815092 0.68455438 -200.62661 0 2161500 -200.62662 -200.62662 0.38262406 0.24877509 0.59660567 0.30249142 -200.62662 0 2161600 -200.62662 -200.62662 0.010926378 0.0058853893 0.017094177 0.0097995663 -200.62662 0 2161700 -200.62662 -200.62662 -0.001893176 -0.00026368589 -0.00060896847 -0.0048068736 -200.62662 0 2161800 -200.62662 -200.62662 -5.9896596e-06 5.7389824e-07 -3.037771e-05 1.1834833e-05 -200.62662 0 2161900 -200.62662 -200.62662 -2.2111176e-08 2.7122704e-06 -2.1239242e-06 -6.5467975e-07 -200.62662 0 2162000 -200.62662 -200.62662 1.7608509e-10 1.6651906e-09 -5.5771271e-11 -1.081164e-09 -200.62662 0 2162057 -200.62662 -200.62662 -1.1292006e-09 -4.7545674e-10 8.407128e-10 -3.752858e-09 -200.62662 0 Loop time of 9.75163 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 = -200.62552921 -200.626617099 -200.626617099 Force two-norm initial, final = 0.396399 1.58518e-11 Force max component initial, final = 0.331712 1.51932e-11 Final line search alpha, max atom move = 1 1.51932e-11 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0013 | 9.0013 | 9.0013 | 0.0 | 92.31 Neigh | 0.18366 | 0.18366 | 0.18366 | 0.0 | 1.88 Comm | 0.15535 | 0.15535 | 0.15535 | 0.0 | 1.59 Output | 0.00053716 | 0.00053716 | 0.00053716 | 0.0 | 0.01 Modify | 0.0018933 | 0.0018933 | 0.0018933 | 0.0 | 0.02 Other | | 0.4089 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74906 ave 74906 max 74906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74906 Ave neighs/atom = 645.741 Neighbor list builds = 82 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 : 2162057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2162057 -200.56582 -200.56582 20.001163 -4.9476169 -43.558883 108.50999 -200.56582 0 2162100 -200.56752 -200.56752 1.8032329 4.3536424 1.4919049 -0.43584846 -200.56752 0 2162200 -200.56763 -200.56763 -0.036131221 -0.0027366933 -0.78977812 0.68412115 -200.56763 0 2162300 -200.56763 -200.56763 -0.36760288 0.083467795 -0.69572492 -0.4905515 -200.56763 0 2162400 -200.56763 -200.56763 -0.73420839 -0.79997238 -0.53938492 -0.86326787 -200.56763 0 2162500 -200.56764 -200.56764 0.012037974 0.014693509 -0.0016293981 0.023049812 -200.56764 0 2162600 -200.56764 -200.56764 -0.027864933 -0.068227331 0.038340277 -0.053707747 -200.56764 0 2162700 -200.56764 -200.56764 -0.027262532 -0.033053562 -0.015334997 -0.033399036 -200.56764 0 2162800 -200.56764 -200.56764 -0.00013007454 -0.0014856503 -0.0016616525 0.0027570792 -200.56764 0 2162895 -200.56764 -200.56764 -0.00052686683 -0.00013960916 -0.0017028636 0.00026187222 -200.56764 0 Loop time of 9.00425 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 = -200.565820169 -200.567635617 -200.567635617 Force two-norm initial, final = 0.481968 7.01248e-06 Force max component initial, final = 0.439438 6.89862e-06 Final line search alpha, max atom move = 1 6.89862e-06 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2801 | 8.2801 | 8.2801 | 0.0 | 91.96 Neigh | 0.24588 | 0.24588 | 0.24588 | 0.0 | 2.73 Comm | 0.1358 | 0.1358 | 0.1358 | 0.0 | 1.51 Output | 0.00046325 | 0.00046325 | 0.00046325 | 0.0 | 0.01 Modify | 0.0017102 | 0.0017102 | 0.0017102 | 0.0 | 0.02 Other | | 0.3403 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74878 ave 74878 max 74878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74878 Ave neighs/atom = 645.5 Neighbor list builds = 82 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 : 2162895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2162895 -200.49564 -200.49564 23.75748 -21.610318 -37.315568 130.19833 -200.49564 0 2162900 -200.49725 -200.49725 -11.015532 -18.33207 -3.3201517 -11.394373 -200.49725 0 2163000 -200.4981 -200.4981 -5.9953284 -3.3921252 -6.5580419 -8.035818 -200.4981 0 2163100 -200.49815 -200.49815 -0.18509077 -0.29466359 0.28379094 -0.54439966 -200.49815 0 2163200 -200.49815 -200.49815 0.047771326 0.062383686 0.094584395 -0.013654105 -200.49815 0 2163300 -200.49815 -200.49815 -0.0020002576 0.00094249756 -0.0036485714 -0.0032946991 -200.49815 0 2163400 -200.49815 -200.49815 -0.0011550062 -0.00058617674 -0.0021772564 -0.00070158553 -200.49815 0 2163500 -200.49815 -200.49815 -1.7846751e-05 -3.3683956e-05 -6.5322093e-05 4.5465795e-05 -200.49815 0 2163600 -200.49815 -200.49815 1.0924198e-08 9.5585396e-09 1.73041e-08 5.9099546e-09 -200.49815 0 2163700 -200.49815 -200.49815 -2.9089676e-07 3.5912263e-07 -1.1466973e-07 -1.1171432e-06 -200.49815 0 2163800 -200.49815 -200.49815 -1.3925133e-07 -2.3145995e-07 -9.8612791e-08 -8.7681245e-08 -200.49815 0 2163900 -200.49815 -200.49815 -2.2711263e-08 3.1327654e-07 -1.1954943e-07 -2.618609e-07 -200.49815 0 2164000 -200.49815 -200.49815 -1.8401446e-08 -1.071273e-07 -7.5928174e-08 1.2785114e-07 -200.49815 0 2164100 -200.49815 -200.49815 5.3090614e-09 7.7951507e-09 7.7746141e-09 3.5741946e-10 -200.49815 0 2164200 -200.49815 -200.49815 -1.3981074e-08 -1.6497771e-08 -2.0620017e-08 -4.8254352e-09 -200.49815 0 2164226 -200.49815 -200.49815 -8.2357267e-10 -3.529099e-10 -5.3921102e-09 3.2743021e-09 -200.49815 0 Loop time of 14.3128 on 1 procs for 1331 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.495635333 -200.498148952 -200.498148952 Force two-norm initial, final = 0.565215 3.17864e-11 Force max component initial, final = 0.527363 2.18476e-11 Final line search alpha, max atom move = 1 2.18476e-11 Iterations, force evaluations = 1331 2661 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.149 | 13.149 | 13.149 | 0.0 | 91.87 Neigh | 0.39925 | 0.39925 | 0.39925 | 0.0 | 2.79 Comm | 0.22208 | 0.22208 | 0.22208 | 0.0 | 1.55 Output | 0.00080967 | 0.00080967 | 0.00080967 | 0.0 | 0.01 Modify | 0.0027535 | 0.0027535 | 0.0027535 | 0.0 | 0.02 Other | | 0.5392 | | | 3.77 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: 74882 ave 74882 max 74882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74882 Ave neighs/atom = 645.534 Neighbor list builds = 125 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2164226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2164226 -200.41901 -200.41901 26.23937 -35.468293 -31.079378 145.26578 -200.41901 0 2164300 -200.42193 -200.42193 -1.187972 0.33269002 -1.8440583 -2.0525478 -200.42193 0 2164400 -200.42203 -200.42203 -0.16786179 0.040031949 -0.22333089 -0.32028643 -200.42203 0 2164500 -200.42203 -200.42203 -0.059533312 0.030552076 -0.34422423 0.13507222 -200.42203 0 2164600 -200.42203 -200.42203 -0.033240863 -0.036170166 -0.019386773 -0.044165651 -200.42203 0 2164700 -200.42203 -200.42203 0.11352578 0.073976452 0.12012387 0.14647702 -200.42203 0 2164800 -200.42203 -200.42203 0.0046637707 -0.0057983881 0.029300724 -0.0095110238 -200.42203 0 2164900 -200.42203 -200.42203 2.9766821e-05 -0.0065980792 0.012082169 -0.0053947895 -200.42203 0 2165000 -200.42203 -200.42203 -0.001215205 -0.00010094005 -0.0033310541 -0.00021362093 -200.42203 0 2165100 -200.42203 -200.42203 -9.2661176e-07 -1.0036446e-06 -8.8435879e-07 -8.9183191e-07 -200.42203 0 2165171 -200.42203 -200.42203 -4.4362061e-09 -7.6086653e-09 -1.5996058e-09 -4.1003473e-09 -200.42203 0 Loop time of 10.1636 on 1 procs for 945 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.41901226 -200.422027424 -200.422027424 Force two-norm initial, final = 0.629369 4.72151e-11 Force max component initial, final = 0.58852 3.08398e-11 Final line search alpha, max atom move = 1 3.08398e-11 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2709 | 9.2709 | 9.2709 | 0.0 | 91.22 Neigh | 0.3264 | 0.3264 | 0.3264 | 0.0 | 3.21 Comm | 0.13708 | 0.13708 | 0.13708 | 0.0 | 1.35 Output | 0.00058222 | 0.00058222 | 0.00058222 | 0.0 | 0.01 Modify | 0.0019314 | 0.0019314 | 0.0019314 | 0.0 | 0.02 Other | | 0.4267 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9353 ave 9353 max 9353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74882 ave 74882 max 74882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74882 Ave neighs/atom = 645.534 Neighbor list builds = 105 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 : 2165171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2165171 -200.34002 -200.34002 27.473193 -45.640985 -25.316109 153.37667 -200.34002 0 2165200 -200.34296 -200.34296 -18.050846 -3.8575336 -25.241076 -25.05393 -200.34296 0 2165300 -200.34319 -200.34319 -0.15311967 -0.76992234 1.6346385 -1.3240752 -200.34319 0 2165400 -200.34323 -200.34323 1.6488955 3.7305036 -0.22370727 1.4398903 -200.34323 0 2165500 -200.34325 -200.34325 -0.013723642 -0.52968636 -0.85061909 1.3391345 -200.34325 0 2165600 -200.34325 -200.34325 0.063892036 0.23278686 0.053900423 -0.095011169 -200.34325 0 2165700 -200.34325 -200.34325 0.00012330593 -0.00038926804 -0.001184551 0.0019437368 -200.34325 0 2165796 -200.34325 -200.34325 -0.0011111773 -0.00074956735 -0.0014037011 -0.0011802634 -200.34325 0 Loop time of 7.16608 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 = -200.340019173 -200.343253225 -200.343253225 Force two-norm initial, final = 0.667405 9.22578e-06 Force max component initial, final = 0.621534 5.68981e-06 Final line search alpha, max atom move = 1 5.68981e-06 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1104 | 6.1104 | 6.1104 | 0.0 | 85.27 Neigh | 0.59995 | 0.59995 | 0.59995 | 0.0 | 8.37 Comm | 0.15705 | 0.15705 | 0.15705 | 0.0 | 2.19 Output | 0.00033879 | 0.00033879 | 0.00033879 | 0.0 | 0.00 Modify | 0.0012925 | 0.0012925 | 0.0012925 | 0.0 | 0.02 Other | | 0.2971 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74998 ave 74998 max 74998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74998 Ave neighs/atom = 646.534 Neighbor list builds = 202 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2165796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2165796 -200.26236 -200.26236 27.409516 -51.258738 -20.059692 153.54698 -200.26236 0 2165800 -200.26433 -200.26433 22.674818 93.437552 -17.707206 -7.7058923 -200.26433 0 2165900 -200.2655 -200.2655 -0.29394862 1.6357665 -2.0191315 -0.49848089 -200.2655 0 2166000 -200.26551 -200.26551 0.086257355 0.032759746 0.077355554 0.14865677 -200.26551 0 2166100 -200.26551 -200.26551 0.05200693 -0.012785217 0.027248073 0.14155793 -200.26551 0 2166200 -200.26551 -200.26551 0.00021901764 0.20229552 -0.19636539 -0.0052730789 -200.26551 0 2166300 -200.26551 -200.26551 0.0051019702 0.0072413218 0.015478132 -0.0074135429 -200.26551 0 2166400 -200.26551 -200.26551 -0.0071851893 -0.0033440831 -0.011675925 -0.0065355601 -200.26551 0 2166500 -200.26551 -200.26551 -0.0040069044 -0.039434339 -0.00824536 0.035658986 -200.26551 0 2166600 -200.26551 -200.26551 -4.6610913e-06 3.6206528e-05 4.1853251e-05 -9.2043053e-05 -200.26551 0 2166700 -200.26551 -200.26551 -1.3699609e-06 -1.7067517e-06 -7.9724208e-07 -1.6058888e-06 -200.26551 0 2166800 -200.26551 -200.26551 -1.7101451e-08 6.1074132e-08 -2.030521e-08 -9.2073274e-08 -200.26551 0 2166900 -200.26551 -200.26551 -9.6067358e-11 -1.2742115e-09 -2.4127405e-09 3.3987499e-09 -200.26551 0 2166994 -200.26551 -200.26551 3.2003117e-09 3.1894304e-09 3.6831384e-10 6.0431907e-09 -200.26551 0 Loop time of 12.7386 on 1 procs for 1198 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.262364887 -200.265513592 -200.265513592 Force two-norm initial, final = 0.671808 2.92601e-11 Force max component initial, final = 0.622391 2.44898e-11 Final line search alpha, max atom move = 1 2.44898e-11 Iterations, force evaluations = 1198 2396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.772 | 11.772 | 11.772 | 0.0 | 92.41 Neigh | 0.23976 | 0.23976 | 0.23976 | 0.0 | 1.88 Comm | 0.17851 | 0.17851 | 0.17851 | 0.0 | 1.40 Output | 0.00076747 | 0.00076747 | 0.00076747 | 0.0 | 0.01 Modify | 0.0024271 | 0.0024271 | 0.0024271 | 0.0 | 0.02 Other | | 0.5455 | | | 4.28 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: 74942 ave 74942 max 74942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74942 Ave neighs/atom = 646.052 Neighbor list builds = 90 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2166994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2166994 -200.18913 -200.18913 26.135696 -53.332278 -15.679871 147.41924 -200.18913 0 2167000 -200.19098 -200.19098 0.5457859 -0.87773948 -0.51645252 3.0315497 -200.19098 0 2167100 -200.19189 -200.19189 3.7401816 -1.3992001 6.292278 6.327467 -200.19189 0 2167200 -200.19194 -200.19194 0.91780589 0.6996022 1.4180663 0.63574918 -200.19194 0 2167300 -200.19194 -200.19194 0.056379207 -0.85534146 0.84062935 0.18384973 -200.19194 0 2167400 -200.19194 -200.19194 0.38776366 0.26436862 0.46432958 0.43459277 -200.19194 0 2167500 -200.19195 -200.19195 0.23825838 0.12838774 0.34085979 0.2455276 -200.19195 0 2167600 -200.19195 -200.19195 0.10772507 0.1478371 0.0057013003 0.16963682 -200.19195 0 2167700 -200.19195 -200.19195 -0.045466269 -0.036217773 -0.03701291 -0.063168123 -200.19195 0 2167800 -200.19195 -200.19195 0.01374583 0.0083367505 0.025611653 0.0072890878 -200.19195 0 2167900 -200.19195 -200.19195 4.6825254e-05 -0.0033030662 -0.0023519212 0.0057954632 -200.19195 0 2168000 -200.19195 -200.19195 -0.0040475105 -0.0040114006 0.001435558 -0.0095666889 -200.19195 0 2168100 -200.19195 -200.19195 0.00019969542 0.00020697137 0.0002313829 0.000160732 -200.19195 0 2168200 -200.19195 -200.19195 1.7333157e-06 1.4655495e-06 -1.3503808e-06 5.0847782e-06 -200.19195 0 2168300 -200.19195 -200.19195 2.468895e-07 1.437226e-07 4.5899086e-07 1.3795506e-07 -200.19195 0 2168400 -200.19195 -200.19195 1.1552665e-09 -2.0695287e-08 1.5097271e-08 9.0638147e-09 -200.19195 0 2168500 -200.19195 -200.19195 -1.0931561e-09 -2.8183361e-09 -1.3464914e-09 8.853593e-10 -200.19195 0 2168600 -200.19195 -200.19195 2.8654454e-09 9.6874051e-09 -3.028773e-09 1.9377042e-09 -200.19195 0 2168656 -200.19195 -200.19195 8.5420839e-10 8.8228495e-10 5.0398186e-10 1.1763584e-09 -200.19195 0 Loop time of 17.7546 on 1 procs for 1662 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.189126058 -200.191946124 -200.191946124 Force two-norm initial, final = 0.648731 7.19256e-12 Force max component initial, final = 0.597719 4.76861e-12 Final line search alpha, max atom move = 1 4.76861e-12 Iterations, force evaluations = 1662 3323 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.323 | 16.323 | 16.323 | 0.0 | 91.93 Neigh | 0.44276 | 0.44276 | 0.44276 | 0.0 | 2.49 Comm | 0.30872 | 0.30872 | 0.30872 | 0.0 | 1.74 Output | 0.0010104 | 0.0010104 | 0.0010104 | 0.0 | 0.01 Modify | 0.0033603 | 0.0033603 | 0.0033603 | 0.0 | 0.02 Other | | 0.6761 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74890 ave 74890 max 74890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74890 Ave neighs/atom = 645.603 Neighbor list builds = 148 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 : 2168656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2168656 -200.12275 -200.12275 23.814976 -51.836583 -11.977328 135.25884 -200.12275 0 2168700 -200.12489 -200.12489 -14.309698 -26.08839 -9.5324795 -7.3082262 -200.12489 0 2168800 -200.12505 -200.12505 1.9271774 1.7930489 2.5262896 1.4621939 -200.12505 0 2168900 -200.12506 -200.12506 0.65555416 0.13398343 1.288383 0.54429604 -200.12506 0 2169000 -200.12507 -200.12507 0.17566701 0.71262528 -0.42635262 0.24072838 -200.12507 0 2169100 -200.12507 -200.12507 0.010153529 0.019077499 -0.0035876949 0.014970784 -200.12507 0 2169200 -200.12508 -200.12508 0.017980748 0.027535081 0.013877232 0.012529933 -200.12508 0 2169300 -200.12508 -200.12508 0.031324982 -0.0036510695 0.021725911 0.075900106 -200.12508 0 2169400 -200.12508 -200.12508 0.0015592745 -0.00053283615 0.00078908909 0.0044215705 -200.12508 0 2169500 -200.12508 -200.12508 -0.0015022181 -0.003552827 0.00089886897 -0.0018526962 -200.12508 0 2169521 -200.12508 -200.12508 0.00067566996 -0.00086649957 0.0041517961 -0.0012582866 -200.12508 0 Loop time of 9.48969 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 = -200.122750546 -200.125075032 -200.125075032 Force two-norm initial, final = 0.598391 1.80879e-05 Force max component initial, final = 0.548564 1.68415e-05 Final line search alpha, max atom move = 1 1.68415e-05 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5094 | 8.5094 | 8.5094 | 0.0 | 89.67 Neigh | 0.50335 | 0.50335 | 0.50335 | 0.0 | 5.30 Comm | 0.15978 | 0.15978 | 0.15978 | 0.0 | 1.68 Output | 0.00050139 | 0.00050139 | 0.00050139 | 0.0 | 0.01 Modify | 0.0018075 | 0.0018075 | 0.0018075 | 0.0 | 0.02 Other | | 0.3149 | | | 3.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74774 ave 74774 max 74774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74774 Ave neighs/atom = 644.603 Neighbor list builds = 155 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2169521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2169521 -200.06509 -200.06509 20.627349 -47.520155 -9.0265423 118.42874 -200.06509 0 2169600 -200.06681 -200.06681 -1.4711067 3.6212804 5.7253013 -13.759902 -200.06681 0 2169700 -200.06684 -200.06684 0.2141414 0.1284116 0.5765293 -0.062516713 -200.06684 0 2169800 -200.06684 -200.06684 0.41757106 0.85698973 -0.23491506 0.6306385 -200.06684 0 2169900 -200.06685 -200.06685 -0.22972855 -0.5173859 0.66986723 -0.84166697 -200.06685 0 2170000 -200.06685 -200.06685 -0.060790452 -0.13336017 -0.010740733 -0.038270456 -200.06685 0 2170100 -200.06685 -200.06685 -0.063108101 -0.032645048 -0.079377864 -0.077301392 -200.06685 0 2170200 -200.06685 -200.06685 -0.0090965011 -0.0015648019 -0.0022733878 -0.023451314 -200.06685 0 2170300 -200.06685 -200.06685 -0.00049481968 0.0031458153 -0.007045055 0.0024147806 -200.06685 0 2170391 -200.06685 -200.06685 0.0020802084 0.0019989095 0.0016369184 0.0026047971 -200.06685 0 Loop time of 9.33891 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 = -200.065088796 -200.066846889 -200.066846889 Force two-norm initial, final = 0.526638 1.56781e-05 Force max component initial, final = 0.480429 1.05653e-05 Final line search alpha, max atom move = 1 1.05653e-05 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5622 | 8.5622 | 8.5622 | 0.0 | 91.68 Neigh | 0.24041 | 0.24041 | 0.24041 | 0.0 | 2.57 Comm | 0.15233 | 0.15233 | 0.15233 | 0.0 | 1.63 Output | 0.00045896 | 0.00045896 | 0.00045896 | 0.0 | 0.00 Modify | 0.010009 | 0.010009 | 0.010009 | 0.0 | 0.11 Other | | 0.3735 | | | 4.00 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: 74762 ave 74762 max 74762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74762 Ave neighs/atom = 644.5 Neighbor list builds = 90 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2170391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2170391 -200.01751 -200.01751 17.235669 -40.429017 -6.3088197 98.444843 -200.01751 0 2170400 -200.01842 -200.01842 -35.276005 -34.182709 -37.134293 -34.511014 -200.01842 0 2170500 -200.01871 -200.01871 0.087389859 -0.09211607 0.36279244 -0.0085067952 -200.01871 0 2170600 -200.01871 -200.01871 0.18335603 0.16417412 0.48010611 -0.09421214 -200.01871 0 2170700 -200.01871 -200.01871 0.0073121193 -0.024215713 0.056208345 -0.010056274 -200.01871 0 2170800 -200.01871 -200.01871 -0.037695091 -0.014541524 -0.054357863 -0.044185885 -200.01871 0 2170900 -200.01871 -200.01871 -0.0021592743 -0.017555893 -0.026446099 0.03752417 -200.01871 0 2170980 -200.01871 -200.01871 0.0074788735 0.0035477594 0.0097361883 0.0091526729 -200.01871 0 Loop time of 6.30694 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 = -200.017508731 -200.018710746 -200.018710746 Force two-norm initial, final = 0.438874 5.73552e-05 Force max component initial, final = 0.399449 3.95108e-05 Final line search alpha, max atom move = 1 3.95108e-05 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8575 | 5.8575 | 5.8575 | 0.0 | 92.87 Neigh | 0.17419 | 0.17419 | 0.17419 | 0.0 | 2.76 Comm | 0.084997 | 0.084997 | 0.084997 | 0.0 | 1.35 Output | 0.00033259 | 0.00033259 | 0.00033259 | 0.0 | 0.01 Modify | 0.0011923 | 0.0011923 | 0.0011923 | 0.0 | 0.02 Other | | 0.1887 | | | 2.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74654 ave 74654 max 74654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74654 Ave neighs/atom = 643.569 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2170980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2170980 -199.98099 -199.98099 13.144371 -31.706456 -4.4325278 75.572095 -199.98099 0 2171000 -199.98163 -199.98163 0.98457319 3.1531079 -3.6050156 3.4056272 -199.98163 0 2171100 -199.98168 -199.98168 1.0360538 -1.2247751 2.9433621 1.3895742 -199.98168 0 2171200 -199.9817 -199.9817 0.50143021 -0.21011268 1.0810468 0.63335652 -199.9817 0 2171300 -199.9817 -199.9817 -0.21801692 0.061904706 -0.45475119 -0.26120427 -199.9817 0 2171400 -199.9817 -199.9817 -0.20445337 -0.12194225 -0.37364511 -0.11777275 -199.9817 0 2171500 -199.9817 -199.9817 -0.0055836587 0.16913952 -0.08671095 -0.099179543 -199.9817 0 2171600 -199.9817 -199.9817 -0.0099003566 0.011584548 -0.028554178 -0.01273144 -199.9817 0 2171700 -199.9817 -199.9817 -0.0047262576 -0.015524896 0.0086051174 -0.0072589938 -199.9817 0 2171800 -199.9817 -199.9817 0.0104303 0.018792785 0.0046523552 0.0078457601 -199.9817 0 2171900 -199.9817 -199.9817 -0.0041825786 0.0020041512 -0.003115633 -0.011436254 -199.9817 0 2172000 -199.9817 -199.9817 0.0098949748 0.0062744313 0.0050056375 0.018404856 -199.9817 0 2172100 -199.9817 -199.9817 -0.0013958056 -0.0013685504 -0.00081426276 -0.0020046037 -199.9817 0 2172200 -199.9817 -199.9817 0.00059050229 0.0010835271 0.00090207095 -0.00021409114 -199.9817 0 2172300 -199.9817 -199.9817 0.00070084941 0.0012045311 0.0010400007 -0.00014198359 -199.9817 0 2172400 -199.9817 -199.9817 3.6335685e-05 2.4619708e-05 -0.0001551015 0.00023948885 -199.9817 0 2172430 -199.9817 -199.9817 3.790939e-07 7.405169e-06 4.3433882e-06 -1.0611275e-05 -199.9817 0 Loop time of 15.3173 on 1 procs for 1450 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -199.98099426 -199.981703895 -199.981703895 Force two-norm initial, final = 0.337906 4.49698e-07 Force max component initial, final = 0.3067 1.14182e-07 Final line search alpha, max atom move = 0.5 5.7091e-08 Iterations, force evaluations = 1450 2900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.148 | 14.148 | 14.148 | 0.0 | 92.37 Neigh | 0.31641 | 0.31641 | 0.31641 | 0.0 | 2.07 Comm | 0.26699 | 0.26699 | 0.26699 | 0.0 | 1.74 Output | 0.00087523 | 0.00087523 | 0.00087523 | 0.0 | 0.01 Modify | 0.002928 | 0.002928 | 0.002928 | 0.0 | 0.02 Other | | 0.582 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74634 ave 74634 max 74634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74634 Ave neighs/atom = 643.397 Neighbor list builds = 102 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2172430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2172430 -199.95619 -199.95619 9.048674 -21.8487 -2.8274474 51.822169 -199.95619 0 2172500 -199.95652 -199.95652 1.7373654 0.4195378 1.240175 3.5523834 -199.95652 0 2172600 -199.95652 -199.95652 0.28629141 0.89851516 0.27097177 -0.31061271 -199.95652 0 2172700 -199.95652 -199.95652 0.0050319415 0.12350785 0.26138918 -0.36980121 -199.95652 0 2172800 -199.95653 -199.95653 0.089799087 0.31000682 0.040482463 -0.08109202 -199.95653 0 2172900 -199.95653 -199.95653 -0.060359659 -0.086985038 -0.047258144 -0.046835795 -199.95653 0 2173000 -199.95653 -199.95653 -0.033709027 0.024714135 -0.07093587 -0.054905346 -199.95653 0 2173100 -199.95653 -199.95653 -0.0096198008 -0.0062312374 -0.016007882 -0.0066202829 -199.95653 0 2173148 -199.95653 -199.95653 -0.00034705604 0.00037529869 0.00239589 -0.0038123569 -199.95653 0 Loop time of 7.52494 on 1 procs for 718 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -199.956194058 -199.956526092 -199.956526092 Force two-norm initial, final = 0.23182 2.92256e-05 Force max component initial, final = 0.210344 1.54734e-05 Final line search alpha, max atom move = 1 1.54734e-05 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0162 | 7.0162 | 7.0162 | 0.0 | 93.24 Neigh | 0.11741 | 0.11741 | 0.11741 | 0.0 | 1.56 Comm | 0.1292 | 0.1292 | 0.1292 | 0.0 | 1.72 Output | 0.00041747 | 0.00041747 | 0.00041747 | 0.0 | 0.01 Modify | 0.0096335 | 0.0096335 | 0.0096335 | 0.0 | 0.13 Other | | 0.2521 | | | 3.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74622 ave 74622 max 74622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74622 Ave neighs/atom = 643.293 Neighbor list builds = 40 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2173148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2173148 -199.94352 -199.94352 4.4211827 -11.562288 -1.3006507 26.126486 -199.94352 0 2173200 -199.94361 -199.94361 -0.025345014 0.10750415 -0.22406099 0.040521796 -199.94361 0 2173300 -199.94361 -199.94361 0.090030774 0.042653112 0.18723767 0.040201535 -199.94361 0 2173400 -199.94361 -199.94361 -0.011862165 0.0072185874 -0.18178186 0.13897678 -199.94361 0 2173500 -199.94361 -199.94361 -0.0046868101 -0.0067658144 -0.015361861 0.0080672454 -199.94361 0 2173600 -199.94361 -199.94361 -0.025114838 -0.038279275 0.028080257 -0.065145495 -199.94361 0 2173700 -199.94361 -199.94361 -0.026976641 -0.081146087 -0.023735048 0.023951211 -199.94361 0 2173800 -199.94361 -199.94361 0.01132169 0.0080372744 0.0044119428 0.021515852 -199.94361 0 2173900 -199.94361 -199.94361 -0.0047113707 0.0025510968 0.004933377 -0.021618586 -199.94361 0 2174000 -199.94361 -199.94361 -0.020140864 -0.019723968 -0.016665458 -0.024033166 -199.94361 0 2174100 -199.94361 -199.94361 -0.00076985864 -0.0016609189 -0.0010330187 0.00038436164 -199.94361 0 2174155 -199.94361 -199.94361 -0.0020387774 0.0052482995 -0.0018492807 -0.0095153511 -199.94361 0 Loop time of 10.5169 on 1 procs for 1007 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -199.943521372 -199.943612398 -199.943612398 Force two-norm initial, final = 0.117856 4.55295e-05 Force max component initial, final = 0.106057 3.86253e-05 Final line search alpha, max atom move = 1 3.86253e-05 Iterations, force evaluations = 1007 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8961 | 9.8961 | 9.8961 | 0.0 | 94.10 Neigh | 0.063057 | 0.063057 | 0.063057 | 0.0 | 0.60 Comm | 0.14253 | 0.14253 | 0.14253 | 0.0 | 1.36 Output | 0.00059104 | 0.00059104 | 0.00059104 | 0.0 | 0.01 Modify | 0.0020669 | 0.0020669 | 0.0020669 | 0.0 | 0.02 Other | | 0.4125 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74582 ave 74582 max 74582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74582 Ave neighs/atom = 642.948 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 : 2174155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2174155 -199.94317 -199.94317 0.15445016 -0.52873066 0.084900424 0.90718072 -199.94317 0 2174200 -199.94318 -199.94318 -0.0300345 -0.096294739 -0.094237516 0.10042876 -199.94318 0 2174300 -199.94318 -199.94318 -0.087882656 -0.10634147 -0.1351152 -0.022191298 -199.94318 0 2174400 -199.94318 -199.94318 0.028939038 -0.065740894 -0.096765477 0.24932348 -199.94318 0 2174500 -199.94318 -199.94318 -0.093755162 -0.12871926 -0.16345074 0.010904516 -199.94318 0 2174600 -199.94318 -199.94318 -0.083299781 -0.022683336 -0.1061678 -0.12104821 -199.94318 0 2174700 -199.94318 -199.94318 -0.053680368 -0.020649987 -0.081985337 -0.058405779 -199.94318 0 2174800 -199.94318 -199.94318 -0.021940628 -0.017995871 0.010115629 -0.057941642 -199.94318 0 2174900 -199.94318 -199.94318 -0.002086206 -0.0010974287 -0.0055639785 0.0004027891 -199.94318 0 2175000 -199.94318 -199.94318 -0.00082420955 -5.5708588e-05 0.00019385484 -0.0026107749 -199.94318 0 2175100 -199.94318 -199.94318 -0.00010741155 0.0029103484 0.0026773473 -0.0059099304 -199.94318 0 2175180 -199.94318 -199.94318 -0.003110698 -0.0027969885 -0.001856848 -0.0046782574 -199.94318 0 Loop time of 10.6062 on 1 procs for 1025 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -199.943173871 -199.943180065 -199.943180065 Force two-norm initial, final = 0.00684975 2.34582e-05 Force max component initial, final = 0.00368278 1.89918e-05 Final line search alpha, max atom move = 1 1.89918e-05 Iterations, force evaluations = 1025 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9535 | 9.9535 | 9.9535 | 0.0 | 93.85 Neigh | 0.0038662 | 0.0038662 | 0.0038662 | 0.0 | 0.04 Comm | 0.16521 | 0.16521 | 0.16521 | 0.0 | 1.56 Output | 0.00057578 | 0.00057578 | 0.00057578 | 0.0 | 0.01 Modify | 0.0020854 | 0.0020854 | 0.0020854 | 0.0 | 0.02 Other | | 0.4809 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74614 ave 74614 max 74614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74614 Ave neighs/atom = 643.224 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 : 2175180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2175180 -199.95516 -199.95516 -4.2204524 10.434834 1.2479803 -24.344172 -199.95516 0 2175200 -199.95523 -199.95523 -2.3265074 -5.158326 -2.3435163 0.52232005 -199.95523 0 2175300 -199.95524 -199.95524 -0.39879114 -0.2437608 -0.21905717 -0.73355546 -199.95524 0 2175400 -199.95524 -199.95524 0.20479456 0.23038819 -0.021999182 0.40599467 -199.95524 0 2175500 -199.95524 -199.95524 -0.092864476 -0.25248639 0.1123844 -0.13849144 -199.95524 0 2175600 -199.95524 -199.95524 -0.10780856 -0.15142138 -0.051875184 -0.1201291 -199.95524 0 2175700 -199.95524 -199.95524 0.0025831771 0.004373336 0.0036622026 -0.00028600717 -199.95524 0 2175730 -199.95524 -199.95524 -0.0034495065 0.0029503771 0.001329052 -0.014627949 -199.95524 0 Loop time of 5.82772 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 = -199.95516051 -199.955239962 -199.955239962 Force two-norm initial, final = 0.109266 6.1972e-05 Force max component initial, final = 0.0988274 5.9385e-05 Final line search alpha, max atom move = 1 5.9385e-05 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4427 | 5.4427 | 5.4427 | 0.0 | 93.39 Neigh | 0.077728 | 0.077728 | 0.077728 | 0.0 | 1.33 Comm | 0.079062 | 0.079062 | 0.079062 | 0.0 | 1.36 Output | 0.00035048 | 0.00035048 | 0.00035048 | 0.0 | 0.01 Modify | 0.0011215 | 0.0011215 | 0.0011215 | 0.0 | 0.02 Other | | 0.2267 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74614 ave 74614 max 74614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74614 Ave neighs/atom = 643.224 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 : 2175730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2175730 -199.97929 -199.97929 -8.4549062 20.559075 2.8079836 -48.731778 -199.97929 0 2175800 -199.97957 -199.97957 -1.9021569 2.2915966 -5.7954334 -2.2026337 -199.97957 0 2175900 -199.97959 -199.97959 -0.69942828 0.7263792 -0.88342443 -1.9412396 -199.97959 0 2176000 -199.97959 -199.97959 -8.8875765e-05 -0.018289021 -0.010326482 0.028348876 -199.97959 0 2176100 -199.97959 -199.97959 0.0086336128 -0.025362641 0.042792447 0.0084710325 -199.97959 0 2176200 -199.97959 -199.97959 0.10282299 0.18596237 0.17874453 -0.056237925 -199.97959 0 2176300 -199.97959 -199.97959 0.038242191 0.077296132 0.076909931 -0.039479489 -199.97959 0 2176400 -199.97959 -199.97959 -0.031553522 -0.042191698 -0.041881548 -0.010587321 -199.97959 0 2176500 -199.97959 -199.97959 -0.013324401 -0.023391065 -0.019291101 0.0027089629 -199.97959 0 2176600 -199.97959 -199.97959 0.0079126248 0.0054863837 0.0036625543 0.014588937 -199.97959 0 2176700 -199.97959 -199.97959 0.00041278964 0.0010722299 0.0013710795 -0.0012049405 -199.97959 0 2176766 -199.97959 -199.97959 -0.00075438567 0.00077113329 0.00059632168 -0.003630612 -199.97959 0 Loop time of 11.0649 on 1 procs for 1036 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -199.979285572 -199.979589845 -199.979589845 Force two-norm initial, final = 0.21809 1.55037e-05 Force max component initial, final = 0.197822 1.47389e-05 Final line search alpha, max atom move = 1 1.47389e-05 Iterations, force evaluations = 1036 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.184 | 10.184 | 10.184 | 0.0 | 92.04 Neigh | 0.25997 | 0.25997 | 0.25997 | 0.0 | 2.35 Comm | 0.19638 | 0.19638 | 0.19638 | 0.0 | 1.77 Output | 0.00062323 | 0.00062323 | 0.00062323 | 0.0 | 0.01 Modify | 0.0021598 | 0.0021598 | 0.0021598 | 0.0 | 0.02 Other | | 0.422 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74622 ave 74622 max 74622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74622 Ave neighs/atom = 643.293 Neighbor list builds = 96 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2176766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2176766 -200.01515 -200.01515 -12.525542 29.898494 4.340737 -71.815857 -200.01515 0 2176800 -200.01577 -200.01577 -2.1451178 3.2062084 2.2117692 -11.853331 -200.01577 0 2176900 -200.01581 -200.01581 0.014330294 -0.066499383 -0.50481637 0.61430663 -200.01581 0 2177000 -200.01581 -200.01581 0.3598923 0.32748229 0.31511503 0.43707957 -200.01581 0 2177100 -200.01581 -200.01581 0.28962435 0.48665464 0.29315813 0.08906029 -200.01581 0 2177200 -200.01581 -200.01581 -0.017655487 0.024945605 -0.065267964 -0.012644103 -200.01581 0 2177300 -200.01581 -200.01581 0.025566037 0.015651479 -0.0031781766 0.064224808 -200.01581 0 2177400 -200.01581 -200.01581 0.0090490897 0.0038999847 0.00032089183 0.022926392 -200.01581 0 2177500 -200.01581 -200.01581 -0.00014368544 -0.00036998198 -0.00021974394 0.00015866961 -200.01581 0 2177600 -200.01581 -200.01581 9.7950636e-06 0.00016751492 0.00012953234 -0.00026766207 -200.01581 0 2177700 -200.01581 -200.01581 1.7708342e-07 4.3773399e-06 -7.5785679e-06 3.7324783e-06 -200.01581 0 2177800 -200.01581 -200.01581 -1.5985287e-08 6.7719125e-07 4.2494381e-07 -1.1500909e-06 -200.01581 0 2177900 -200.01581 -200.01581 7.6630802e-09 4.4235619e-09 -8.9446829e-10 1.9460147e-08 -200.01581 0 2178000 -200.01581 -200.01581 6.5253763e-10 6.4603324e-09 -8.2502759e-09 3.7475564e-09 -200.01581 0 2178059 -200.01581 -200.01581 -1.2558399e-08 -3.8529669e-09 -1.9223556e-08 -1.4598674e-08 -200.01581 0 Loop time of 13.7355 on 1 procs for 1293 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.01515101 -200.01581393 -200.01581393 Force two-norm initial, final = 0.32076 9.9478e-11 Force max component initial, final = 0.2915 7.80211e-11 Final line search alpha, max atom move = 1 7.80211e-11 Iterations, force evaluations = 1293 2586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.692 | 12.692 | 12.692 | 0.0 | 92.40 Neigh | 0.27547 | 0.27547 | 0.27547 | 0.0 | 2.01 Comm | 0.2222 | 0.2222 | 0.2222 | 0.0 | 1.62 Output | 0.00079918 | 0.00079918 | 0.00079918 | 0.0 | 0.01 Modify | 0.0026648 | 0.0026648 | 0.0026648 | 0.0 | 0.02 Other | | 0.5425 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74674 ave 74674 max 74674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74674 Ave neighs/atom = 643.741 Neighbor list builds = 106 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 : 2178059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2178059 -200.06211 -200.06211 -16.048762 38.310869 6.2083481 -92.665502 -200.06211 0 2178100 -200.06318 -200.06318 1.7602597 -0.71281627 4.1557192 1.8378763 -200.06318 0 2178200 -200.06323 -200.06323 -0.97150252 -0.058306967 -0.93233235 -1.9238682 -200.06323 0 2178300 -200.06323 -200.06323 -0.29617556 -0.27300504 -0.16873661 -0.44678502 -200.06323 0 2178400 -200.06323 -200.06323 -0.13607406 -0.39744285 -0.35279677 0.34201744 -200.06323 0 2178500 -200.06323 -200.06323 0.056199804 0.055051035 -0.051376872 0.16492525 -200.06323 0 2178600 -200.06323 -200.06323 -0.0084321101 -0.0034535234 -0.0088055653 -0.013037242 -200.06323 0 2178700 -200.06323 -200.06323 0.0012607645 0.002521229 0.0017998755 -0.00053881111 -200.06323 0 2178800 -200.06323 -200.06323 -0.00043256906 0.0021631808 -5.6693208e-05 -0.0034041947 -200.06323 0 2178900 -200.06323 -200.06323 7.4697227e-05 5.3029879e-05 -6.4118135e-05 0.00023517994 -200.06323 0 2179000 -200.06323 -200.06323 -3.1449239e-06 -1.1016489e-05 -3.3080687e-06 4.8897859e-06 -200.06323 0 2179100 -200.06323 -200.06323 -1.4483689e-06 -3.609607e-06 3.4322397e-06 -4.1677392e-06 -200.06323 0 2179200 -200.06323 -200.06323 2.1759566e-08 3.0906137e-08 2.1733615e-08 1.2638947e-08 -200.06323 0 2179300 -200.06323 -200.06323 -2.3978661e-10 -2.3775311e-09 -2.4442206e-09 4.1023918e-09 -200.06323 0 2179400 -200.06323 -200.06323 -4.070663e-09 1.5764989e-10 -1.0948559e-08 -1.4210798e-09 -200.06323 0 2179421 -200.06323 -200.06323 6.2320698e-10 8.4608868e-10 1.9554104e-10 8.2799122e-10 -200.06323 0 Loop time of 14.3202 on 1 procs for 1362 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.062110875 -200.063234735 -200.063234735 Force two-norm initial, final = 0.413611 7.96404e-12 Force max component initial, final = 0.376076 3.43257e-12 Final line search alpha, max atom move = 1 3.43257e-12 Iterations, force evaluations = 1362 2724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.412 | 13.412 | 13.412 | 0.0 | 93.66 Neigh | 0.16922 | 0.16922 | 0.16922 | 0.0 | 1.18 Comm | 0.19176 | 0.19176 | 0.19176 | 0.0 | 1.34 Output | 0.00080371 | 0.00080371 | 0.00080371 | 0.0 | 0.01 Modify | 0.010916 | 0.010916 | 0.010916 | 0.0 | 0.08 Other | | 0.5358 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74750 ave 74750 max 74750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74750 Ave neighs/atom = 644.397 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2179421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2179421 -200.11918 -200.11918 -19.425866 44.566454 8.4149727 -111.25902 -200.11918 0 2179500 -200.12081 -200.12081 -0.2309958 -2.8607425 0.96668486 1.2010703 -200.12081 0 2179600 -200.12083 -200.12083 0.18621673 0.16688783 0.45456306 -0.062800705 -200.12083 0 2179700 -200.12083 -200.12083 -0.18556888 -0.10431361 -0.46987244 0.017479404 -200.12083 0 2179800 -200.12083 -200.12083 0.029003344 -0.024777985 0.041731125 0.070056894 -200.12083 0 2179900 -200.12083 -200.12083 0.010318112 -0.012640534 0.035721896 0.0078729747 -200.12083 0 2180000 -200.12083 -200.12083 0.0037547902 -0.0019119714 0.0087925342 0.0043838078 -200.12083 0 2180100 -200.12083 -200.12083 -0.0031922484 -0.00592995 -0.0041624971 0.00051570177 -200.12083 0 2180200 -200.12083 -200.12083 -0.0010098203 -4.3037539e-05 0.0012561658 -0.0042425893 -200.12083 0 2180300 -200.12083 -200.12083 0.0020553452 0.00062960836 0.00094559657 0.0045908307 -200.12083 0 2180375 -200.12083 -200.12083 0.0017412216 0.0031369253 0.0028143471 -0.00072760766 -200.12083 0 Loop time of 10.129 on 1 procs for 954 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.119178363 -200.120828029 -200.120828029 Force two-norm initial, final = 0.49465 1.74349e-05 Force max component initial, final = 0.451452 1.27231e-05 Final line search alpha, max atom move = 1 1.27231e-05 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3737 | 9.3737 | 9.3737 | 0.0 | 92.54 Neigh | 0.21091 | 0.21091 | 0.21091 | 0.0 | 2.08 Comm | 0.16809 | 0.16809 | 0.16809 | 0.0 | 1.66 Output | 0.00052428 | 0.00052428 | 0.00052428 | 0.0 | 0.01 Modify | 0.0019715 | 0.0019715 | 0.0019715 | 0.0 | 0.02 Other | | 0.3739 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74822 ave 74822 max 74822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74822 Ave neighs/atom = 645.017 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 : 2180375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2180375 -200.18499 -200.18499 -22.425791 48.540929 11.033157 -126.85146 -200.18499 0 2180400 -200.18693 -200.18693 -2.5322437 8.642527 -8.503267 -7.735991 -200.18693 0 2180500 -200.18717 -200.18717 -4.9373999 -5.3800897 -3.7997246 -5.6323854 -200.18717 0 2180600 -200.18718 -200.18718 -0.058574638 0.053220487 -0.011550878 -0.21739352 -200.18718 0 2180700 -200.18718 -200.18718 -0.034574437 -0.016218664 -0.045767789 -0.041736859 -200.18718 0 2180800 -200.18718 -200.18718 0.036336032 0.055063934 0.010184955 0.043759207 -200.18718 0 2180900 -200.18718 -200.18718 0.0036144989 -0.0086078869 0.00046067564 0.018990708 -200.18718 0 2181000 -200.18718 -200.18718 -5.5179385e-05 0.00033050923 0.0003944953 -0.00089054269 -200.18718 0 2181035 -200.18718 -200.18718 -0.00015842987 -0.00083141461 0.0010778912 -0.00072176618 -200.18718 0 Loop time of 7.23602 on 1 procs for 660 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.184992808 -200.187178194 -200.187178194 Force two-norm initial, final = 0.56102 6.26569e-06 Force max component initial, final = 0.514606 4.37192e-06 Final line search alpha, max atom move = 1 4.37192e-06 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4761 | 6.4761 | 6.4761 | 0.0 | 89.50 Neigh | 0.36583 | 0.36583 | 0.36583 | 0.0 | 5.06 Comm | 0.10999 | 0.10999 | 0.10999 | 0.0 | 1.52 Output | 0.00039315 | 0.00039315 | 0.00039315 | 0.0 | 0.01 Modify | 0.0013206 | 0.0013206 | 0.0013206 | 0.0 | 0.02 Other | | 0.2824 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9374 ave 9374 max 9374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74858 ave 74858 max 74858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74858 Ave neighs/atom = 645.328 Neighbor list builds = 128 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 : 2181035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2181035 -200.25772 -200.25772 -24.174662 50.283619 14.565861 -137.37347 -200.25772 0 2181100 -200.26018 -200.26018 -3.8456853 -4.0221205 -9.4899559 1.9750204 -200.26018 0 2181200 -200.26032 -200.26032 2.3019603 3.7922474 3.0110206 0.10261289 -200.26032 0 2181300 -200.26036 -200.26036 0.74832471 0.78415631 1.2543729 0.20644492 -200.26036 0 2181400 -200.26037 -200.26037 0.11150803 0.092561814 0.088340752 0.15362151 -200.26037 0 2181500 -200.26037 -200.26037 0.12051371 -0.18948874 0.25993738 0.29109249 -200.26037 0 2181600 -200.26037 -200.26037 -0.014384678 -0.023602236 0.050904769 -0.070456568 -200.26037 0 2181700 -200.26037 -200.26037 0.0075086486 -0.081778848 0.036381221 0.067923572 -200.26037 0 2181800 -200.26037 -200.26037 0.045737792 0.0080829239 -0.0074432176 0.13657367 -200.26037 0 2181900 -200.26037 -200.26037 -4.0236404e-05 0.0014681238 -0.0016065185 1.768552e-05 -200.26037 0 2181972 -200.26037 -200.26037 -7.6648857e-06 -5.0099286e-05 8.7667722e-05 -6.0563093e-05 -200.26037 0 Loop time of 10.4632 on 1 procs for 937 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.25772454 -200.260371562 -200.260371562 Force two-norm initial, final = 0.605344 1.94979e-06 Force max component initial, final = 0.557151 4.1005e-07 Final line search alpha, max atom move = 1 4.1005e-07 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2225 | 9.2225 | 9.2225 | 0.0 | 88.14 Neigh | 0.69168 | 0.69168 | 0.69168 | 0.0 | 6.61 Comm | 0.1614 | 0.1614 | 0.1614 | 0.0 | 1.54 Output | 0.00054431 | 0.00054431 | 0.00054431 | 0.0 | 0.01 Modify | 0.001946 | 0.001946 | 0.001946 | 0.0 | 0.02 Other | | 0.3851 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74938 ave 74938 max 74938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74938 Ave neighs/atom = 646.017 Neighbor list builds = 233 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2181972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2181972 -200.33496 -200.33496 -25.644093 48.25156 18.504216 -143.68805 -200.33496 0 2182000 -200.33754 -200.33754 2.306799 0.66498983 0.56319653 5.6922108 -200.33754 0 2182100 -200.33791 -200.33791 -0.59976348 -0.33676864 -0.86882896 -0.59369283 -200.33791 0 2182200 -200.33793 -200.33793 0.063048965 0.042714831 0.03758013 0.10885193 -200.33793 0 2182300 -200.33793 -200.33793 -0.0047089782 -0.0050124067 0.066005881 -0.075120409 -200.33793 0 2182385 -200.33793 -200.33793 0.0011509111 0.00260954 -0.0056879482 0.0065311415 -200.33793 0 Loop time of 4.60373 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 = -200.33496161 -200.337932558 -200.337932558 Force two-norm initial, final = 0.628842 5.5876e-05 Force max component initial, final = 0.582604 2.64878e-05 Final line search alpha, max atom move = 1 2.64878e-05 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0645 | 4.0645 | 4.0645 | 0.0 | 88.29 Neigh | 0.30241 | 0.30241 | 0.30241 | 0.0 | 6.57 Comm | 0.071592 | 0.071592 | 0.071592 | 0.0 | 1.56 Output | 0.00023556 | 0.00023556 | 0.00023556 | 0.0 | 0.01 Modify | 0.00088501 | 0.00088501 | 0.00088501 | 0.0 | 0.02 Other | | 0.1641 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9353 ave 9353 max 9353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74970 ave 74970 max 74970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74970 Ave neighs/atom = 646.293 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 : 2182385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2182385 -200.41369 -200.41369 -25.773885 43.05184 23.193631 -143.56713 -200.41369 0 2182400 -200.41589 -200.41589 4.2192034 1.4115997 15.064045 -3.8180341 -200.41589 0 2182500 -200.41667 -200.41667 1.5864408 -0.87373657 0.90124999 4.7318091 -200.41667 0 2182600 -200.41674 -200.41674 0.70469828 0.73495588 0.47991611 0.89922286 -200.41674 0 2182700 -200.41675 -200.41675 0.41628032 0.32274635 -0.12162554 1.0477202 -200.41675 0 2182800 -200.41676 -200.41676 0.20863752 0.15089084 0.3739684 0.10105332 -200.41676 0 2182900 -200.41676 -200.41676 0.25052505 0.25327179 0.27594387 0.22235948 -200.41676 0 2183000 -200.41676 -200.41676 0.14635592 0.12887299 0.29275831 0.017436447 -200.41676 0 2183100 -200.41676 -200.41676 -0.039875282 -0.12527662 -0.073120211 0.07877099 -200.41676 0 2183200 -200.41676 -200.41676 -0.017356752 -0.010447106 -0.026289306 -0.015333844 -200.41676 0 2183300 -200.41676 -200.41676 -3.6431606e-06 -5.2943443e-06 3.825623e-06 -9.4607605e-06 -200.41676 0 2183400 -200.41676 -200.41676 -2.5589492e-07 -7.3843662e-06 1.2283959e-05 -5.6672776e-06 -200.41676 0 2183500 -200.41676 -200.41676 -1.3314675e-07 -1.2958883e-07 -1.1932399e-07 -1.5052743e-07 -200.41676 0 2183600 -200.41676 -200.41676 1.8511661e-09 3.7550418e-09 -8.1328883e-10 2.6117452e-09 -200.41676 0 2183619 -200.41676 -200.41676 -3.2637077e-09 -5.5672156e-09 -5.5718594e-10 -3.6667215e-09 -200.41676 0 Loop time of 13.5554 on 1 procs for 1234 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.413691747 -200.41676041 -200.41676041 Force two-norm initial, final = 0.624756 2.76689e-11 Force max component initial, final = 0.581952 2.25547e-11 Final line search alpha, max atom move = 1 2.25547e-11 Iterations, force evaluations = 1234 2468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.107 | 12.107 | 12.107 | 0.0 | 89.31 Neigh | 0.70147 | 0.70147 | 0.70147 | 0.0 | 5.17 Comm | 0.25488 | 0.25488 | 0.25488 | 0.0 | 1.88 Output | 0.00074697 | 0.00074697 | 0.00074697 | 0.0 | 0.01 Modify | 0.0025725 | 0.0025725 | 0.0025725 | 0.0 | 0.02 Other | | 0.4893 | | | 3.61 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: 74886 ave 74886 max 74886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74886 Ave neighs/atom = 645.569 Neighbor list builds = 237 Dangerous builds = 165 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2183619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2183619 -200.49033 -200.49033 -24.860138 33.919009 28.716114 -137.21554 -200.49033 0 2183700 -200.49315 -200.49315 0.47825504 1.5149259 -0.86361674 0.78345599 -200.49315 0 2183800 -200.49321 -200.49321 -0.19741585 0.030079442 -0.10022142 -0.52210558 -200.49321 0 2183900 -200.49321 -200.49321 0.14283347 0.14717667 0.15105491 0.13026884 -200.49321 0 2184000 -200.49321 -200.49321 0.0091608151 0.004362606 -0.018706323 0.041826162 -200.49321 0 2184100 -200.49322 -200.49322 0.057703255 0.043581801 0.056962002 0.072565962 -200.49322 0 2184200 -200.49322 -200.49322 -0.00063136205 -0.0012594666 0.00031649183 -0.00095111145 -200.49322 0 2184300 -200.49322 -200.49322 -0.0011346771 -0.0014000992 -0.0017734615 -0.0002304706 -200.49322 0 2184364 -200.49322 -200.49322 2.7892517e-07 1.3934927e-05 7.7276543e-06 -2.0825806e-05 -200.49322 0 Loop time of 8.07197 on 1 procs for 745 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.490328204 -200.493215138 -200.493215138 Force two-norm initial, final = 0.594267 3.19553e-07 Force max component initial, final = 0.556054 8.4418e-08 Final line search alpha, max atom move = 0.5 4.2209e-08 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2889 | 7.2889 | 7.2889 | 0.0 | 90.30 Neigh | 0.32434 | 0.32434 | 0.32434 | 0.0 | 4.02 Comm | 0.16674 | 0.16674 | 0.16674 | 0.0 | 2.07 Output | 0.00045085 | 0.00045085 | 0.00045085 | 0.0 | 0.01 Modify | 0.0015631 | 0.0015631 | 0.0015631 | 0.0 | 0.02 Other | | 0.2899 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74898 ave 74898 max 74898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74898 Ave neighs/atom = 645.672 Neighbor list builds = 114 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2184364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2184364 -200.56087 -200.56087 -22.808841 21.500315 34.677676 -124.60451 -200.56087 0 2184400 -200.56307 -200.56307 3.3065561 4.70906 11.280516 -6.0699078 -200.56307 0 2184500 -200.56329 -200.56329 2.8337497 4.0540128 -2.4812443 6.9284807 -200.56329 0 2184600 -200.56331 -200.56331 -0.76521466 -0.36074364 -2.7843769 0.84947659 -200.56331 0 2184700 -200.56331 -200.56331 0.27549413 0.45815559 0.23086858 0.13745821 -200.56331 0 2184800 -200.56331 -200.56331 0.023934379 -0.001651306 -0.042909342 0.11636378 -200.56331 0 2184900 -200.56331 -200.56331 0.010424858 0.0049900432 0.013976509 0.012308023 -200.56331 0 2185000 -200.56331 -200.56331 -8.6446197e-06 1.5715856e-05 -2.6939331e-05 -1.4710384e-05 -200.56331 0 2185100 -200.56331 -200.56331 5.1384927e-08 6.9808058e-08 6.82615e-09 7.7520574e-08 -200.56331 0 2185200 -200.56331 -200.56331 -5.3190315e-07 -1.8140286e-07 -6.6968841e-07 -7.4461819e-07 -200.56331 0 2185204 -200.56331 -200.56331 3.0842978e-08 3.9393923e-08 9.9149156e-08 -4.6014145e-08 -200.56331 0 Loop time of 9.25477 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 = -200.560873544 -200.563314088 -200.563314088 Force two-norm initial, final = 0.540196 9.59005e-10 Force max component initial, final = 0.504823 4.01561e-10 Final line search alpha, max atom move = 1 4.01561e-10 Iterations, force evaluations = 840 1679 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2743 | 8.2743 | 8.2743 | 0.0 | 89.41 Neigh | 0.50333 | 0.50333 | 0.50333 | 0.0 | 5.44 Comm | 0.15906 | 0.15906 | 0.15906 | 0.0 | 1.72 Output | 0.00052881 | 0.00052881 | 0.00052881 | 0.0 | 0.01 Modify | 0.0098777 | 0.0098777 | 0.0098777 | 0.0 | 0.11 Other | | 0.3077 | | | 3.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74910 ave 74910 max 74910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74910 Ave neighs/atom = 645.776 Neighbor list builds = 170 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 : 2185204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2185204 -200.62137 -200.62137 -19.132199 6.3292215 41.139389 -104.86521 -200.62137 0 2185300 -200.62304 -200.62304 0.60124293 -4.0366005 0.17780217 5.6625272 -200.62304 0 2185400 -200.62312 -200.62312 -0.74575829 -4.4507872 -2.0224794 4.2359918 -200.62312 0 2185500 -200.62315 -200.62315 1.6128334 1.9697055 0.70911468 2.15968 -200.62315 0 2185600 -200.62316 -200.62316 -0.075723382 -0.11662353 0.05103742 -0.16158404 -200.62316 0 2185700 -200.62316 -200.62316 0.032212509 -0.14040361 0.048459528 0.18858161 -200.62316 0 2185800 -200.62316 -200.62316 0.02127416 0.057451298 0.021403799 -0.015032616 -200.62316 0 2185900 -200.62316 -200.62316 0.022408476 0.0087538822 0.031473464 0.02699808 -200.62316 0 2186000 -200.62316 -200.62316 0.0077063615 0.0073713512 0.0022618153 0.013485918 -200.62316 0 2186100 -200.62316 -200.62316 2.1750244e-06 4.7603454e-06 7.1344551e-06 -5.3697271e-06 -200.62316 0 2186115 -200.62316 -200.62316 -6.5776591e-05 3.7288992e-05 -0.00017081697 -6.3801798e-05 -200.62316 0 Loop time of 10.6993 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 = -200.621366307 -200.62315752 -200.62315752 Force two-norm initial, final = 0.464615 7.5641e-07 Force max component initial, final = 0.424757 6.91651e-07 Final line search alpha, max atom move = 1 6.91651e-07 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8811 | 8.8811 | 8.8811 | 0.0 | 83.01 Neigh | 1.1318 | 1.1318 | 1.1318 | 0.0 | 10.58 Comm | 0.26037 | 0.26037 | 0.26037 | 0.0 | 2.43 Output | 0.00057054 | 0.00057054 | 0.00057054 | 0.0 | 0.01 Modify | 0.0019424 | 0.0019424 | 0.0019424 | 0.0 | 0.02 Other | | 0.4235 | | | 3.96 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: 74914 ave 74914 max 74914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74914 Ave neighs/atom = 645.81 Neighbor list builds = 389 Dangerous builds = 286 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2186115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2186115 -200.6684 -200.6684 -15.242606 -11.355704 46.610863 -80.982977 -200.6684 0 2186200 -200.66944 -200.66944 2.3953477 2.1846955 1.6444236 3.3569239 -200.66944 0 2186300 -200.6695 -200.6695 -0.40340801 0.0077264661 -0.73575897 -0.48219151 -200.6695 0 2186400 -200.6695 -200.6695 0.070095729 -0.11778331 0.18439233 0.14367817 -200.6695 0 2186500 -200.66951 -200.66951 0.04116524 0.13495293 0.017908217 -0.029365433 -200.66951 0 2186600 -200.66951 -200.66951 -0.06705886 -0.093513285 -0.096347752 -0.011315543 -200.66951 0 2186700 -200.66951 -200.66951 -0.030424479 -0.10384711 -0.039104634 0.051678307 -200.66951 0 2186800 -200.66951 -200.66951 -0.013961691 0.0076306802 -0.03349544 -0.016020312 -200.66951 0 2186900 -200.66951 -200.66951 0.017344996 0.01624698 0.016129921 0.019658088 -200.66951 0 2187000 -200.66951 -200.66951 0.0013243143 0.0020437175 -2.4844812e-06 0.0019317099 -200.66951 0 2187100 -200.66951 -200.66951 1.5620931e-05 5.3269311e-05 -3.4607769e-05 2.8201252e-05 -200.66951 0 2187200 -200.66951 -200.66951 -1.4830022e-06 6.52143e-06 -1.5784688e-05 4.814251e-06 -200.66951 0 2187241 -200.66951 -200.66951 -3.3912176e-08 -2.4462019e-08 -4.9366428e-08 -2.7908082e-08 -200.66951 0 Loop time of 11.9391 on 1 procs for 1126 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.66840392 -200.669505679 -200.669505679 Force two-norm initial, final = 0.386719 2.07923e-09 Force max component initial, final = 0.327964 4.25602e-10 Final line search alpha, max atom move = 0.5 2.12801e-10 Iterations, force evaluations = 1126 2252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.971 | 10.971 | 10.971 | 0.0 | 91.90 Neigh | 0.29269 | 0.29269 | 0.29269 | 0.0 | 2.45 Comm | 0.21224 | 0.21224 | 0.21224 | 0.0 | 1.78 Output | 0.00063372 | 0.00063372 | 0.00063372 | 0.0 | 0.01 Modify | 0.014519 | 0.014519 | 0.014519 | 0.0 | 0.12 Other | | 0.4475 | | | 3.75 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: 74926 ave 74926 max 74926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74926 Ave neighs/atom = 645.914 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 : 2187241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2187241 -200.69983 -200.69983 -9.9451197 -28.461597 52.089925 -53.463688 -200.69983 0 2187300 -200.70031 -200.70031 -0.9227308 -3.1578926 4.0110373 -3.6213371 -200.70031 0 2187400 -200.70035 -200.70035 0.52411965 0.57018118 -0.30362005 1.3057978 -200.70035 0 2187500 -200.70035 -200.70035 -0.080866279 0.028326685 -0.056608518 -0.214317 -200.70035 0 2187600 -200.70035 -200.70035 0.00065806211 0.01828071 0.0084437991 -0.024750323 -200.70035 0 2187700 -200.70035 -200.70035 0.043884293 0.096659176 0.031807758 0.0031859451 -200.70035 0 2187800 -200.70035 -200.70035 -0.011600913 -0.031946739 -0.0081985944 0.0053425962 -200.70035 0 2187900 -200.70035 -200.70035 -0.0016479821 -0.0041598666 -0.0016456344 0.00086155476 -200.70035 0 2188000 -200.70035 -200.70035 -0.0012657958 -0.00011585406 -0.00062029387 -0.0030612396 -200.70035 0 2188058 -200.70035 -200.70035 4.3045925e-06 2.8330932e-06 4.4440929e-06 5.6365914e-06 -200.70035 0 Loop time of 8.81333 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 = -200.699827635 -200.700352655 -200.700352655 Force two-norm initial, final = 0.326418 9.615e-08 Force max component initial, final = 0.216487 2.2827e-08 Final line search alpha, max atom move = 1 2.2827e-08 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0526 | 8.0526 | 8.0526 | 0.0 | 91.37 Neigh | 0.31392 | 0.31392 | 0.31392 | 0.0 | 3.56 Comm | 0.13089 | 0.13089 | 0.13089 | 0.0 | 1.49 Output | 0.00050569 | 0.00050569 | 0.00050569 | 0.0 | 0.01 Modify | 0.0016592 | 0.0016592 | 0.0016592 | 0.0 | 0.02 Other | | 0.3137 | | | 3.56 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: 74910 ave 74910 max 74910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74910 Ave neighs/atom = 645.776 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 : 2188058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2188058 -200.71518 -200.71518 -4.7849409 -44.158987 55.668723 -25.864559 -200.71518 0 2188100 -200.71536 -200.71536 0.45012497 0.045644616 1.0236165 0.28111377 -200.71536 0 2188200 -200.71537 -200.71537 0.041509886 -0.14161845 0.32289567 -0.056747561 -200.71537 0 2188300 -200.71537 -200.71537 0.02921176 0.071260423 -0.0020518223 0.018426678 -200.71537 0 2188400 -200.71537 -200.71537 0.047674154 0.16656539 -0.073736738 0.050193808 -200.71537 0 2188500 -200.71537 -200.71537 0.0020085002 0.00071027471 0.0084613119 -0.0031460861 -200.71537 0 2188600 -200.71537 -200.71537 -0.00025441847 -0.0032148781 0.0019251684 0.00052645428 -200.71537 0 2188700 -200.71537 -200.71537 -3.9497676e-05 -6.3709118e-05 0.00023592603 -0.00029070994 -200.71537 0 2188800 -200.71537 -200.71537 3.9669332e-06 -1.8560011e-05 -2.163033e-05 5.209114e-05 -200.71537 0 2188900 -200.71537 -200.71537 1.2129999e-07 -3.3499537e-07 4.3708927e-07 2.6180608e-07 -200.71537 0 2189000 -200.71537 -200.71537 1.4026981e-09 2.7591836e-09 6.4700634e-09 -5.0211526e-09 -200.71537 0 2189098 -200.71537 -200.71537 2.8158994e-09 5.3315526e-09 2.1714343e-09 9.4471126e-10 -200.71537 0 Loop time of 10.9547 on 1 procs for 1040 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.715182688 -200.71536685 -200.71536685 Force two-norm initial, final = 0.306951 2.42087e-11 Force max component initial, final = 0.225397 2.15919e-11 Final line search alpha, max atom move = 1 2.15919e-11 Iterations, force evaluations = 1040 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.253 | 10.253 | 10.253 | 0.0 | 93.60 Neigh | 0.1389 | 0.1389 | 0.1389 | 0.0 | 1.27 Comm | 0.16476 | 0.16476 | 0.16476 | 0.0 | 1.50 Output | 0.00060081 | 0.00060081 | 0.00060081 | 0.0 | 0.01 Modify | 0.0021315 | 0.0021315 | 0.0021315 | 0.0 | 0.02 Other | | 0.3952 | | | 3.61 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: 74818 ave 74818 max 74818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74818 Ave neighs/atom = 644.983 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 : 2189098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2189098 -200.71583 -200.71583 0.19083199 -56.855721 57.477132 -0.048915208 -200.71583 0 2189100 -200.71592 -200.71592 0.83220638 3.8551934 -2.0833266 0.72475232 -200.71592 0 2189200 -200.71592 -200.71592 -0.056232389 0.2418766 -0.19033823 -0.22023554 -200.71592 0 2189300 -200.71593 -200.71593 0.037614322 0.048447234 0.022147525 0.042248208 -200.71593 0 2189400 -200.71593 -200.71593 0.004400556 0.0044497498 0.020205802 -0.011453884 -200.71593 0 2189500 -200.71593 -200.71593 -0.00013545134 0.00015580064 0.00045783646 -0.0010199911 -200.71593 0 2189600 -200.71593 -200.71593 -0.00081465594 -0.00057449008 -0.0006644244 -0.0012050533 -200.71593 0 2189700 -200.71593 -200.71593 -2.4249546e-05 8.5424141e-05 -0.0002508873 9.2714516e-05 -200.71593 0 2189800 -200.71593 -200.71593 -2.8935437e-06 1.5750096e-06 3.4034235e-06 -1.3659064e-05 -200.71593 0 2189836 -200.71593 -200.71593 3.9281866e-07 2.4601147e-07 5.2469188e-07 4.0775265e-07 -200.71593 0 Loop time of 7.63214 on 1 procs for 738 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.715834551 -200.715925056 -200.715925056 Force two-norm initial, final = 0.327371 7.13021e-09 Force max component initial, final = 0.232709 2.12357e-09 Final line search alpha, max atom move = 0.5 1.06178e-09 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1693 | 7.1693 | 7.1693 | 0.0 | 93.94 Neigh | 0.023959 | 0.023959 | 0.023959 | 0.0 | 0.31 Comm | 0.11843 | 0.11843 | 0.11843 | 0.0 | 1.55 Output | 0.00045705 | 0.00045705 | 0.00045705 | 0.0 | 0.01 Modify | 0.0015063 | 0.0015063 | 0.0015063 | 0.0 | 0.02 Other | | 0.3185 | | | 4.17 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: 74826 ave 74826 max 74826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74826 Ave neighs/atom = 645.052 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 : 2189836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2189836 -200.70463 -200.70463 3.4529046 -65.397055 56.487391 19.268378 -200.70463 0 2189900 -200.70478 -200.70478 0.52879926 0.65052493 1.0455766 -0.10970376 -200.70478 0 2190000 -200.70479 -200.70479 -0.12551406 -0.032732899 -0.38831341 0.044504135 -200.70479 0 2190100 -200.70479 -200.70479 0.0034765636 -0.026792816 -0.15076775 0.18799026 -200.70479 0 2190200 -200.70479 -200.70479 -0.094429449 0.3896285 -0.45105941 -0.22185744 -200.70479 0 2190300 -200.70479 -200.70479 -0.0008264813 0.00024602516 0.021102311 -0.02382778 -200.70479 0 2190400 -200.70479 -200.70479 0.0052861593 0.0060320544 0.0039627094 0.0058637142 -200.70479 0 2190476 -200.70479 -200.70479 -0.0022470729 0.00082505654 -0.0023219118 -0.0052443635 -200.70479 0 Loop time of 6.682 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 = -200.704626125 -200.704787939 -200.704787939 Force two-norm initial, final = 0.358847 2.45779e-05 Force max component initial, final = 0.264775 2.12319e-05 Final line search alpha, max atom move = 1 2.12319e-05 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1817 | 6.1817 | 6.1817 | 0.0 | 92.51 Neigh | 0.061646 | 0.061646 | 0.061646 | 0.0 | 0.92 Comm | 0.128 | 0.128 | 0.128 | 0.0 | 1.92 Output | 0.00035906 | 0.00035906 | 0.00035906 | 0.0 | 0.01 Modify | 0.0013001 | 0.0013001 | 0.0013001 | 0.0 | 0.02 Other | | 0.309 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74418 ave 74418 max 74418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74418 Ave neighs/atom = 641.534 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 : 2190476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2190476 -200.71745 -200.71745 -3.8851953 0.97586258 9.2228149 -21.854263 -200.71745 0 2190500 -200.71753 -200.71753 1.9496847 -1.8440298 1.2071861 6.4858979 -200.71753 0 2190600 -200.71753 -200.71753 0.076112994 0.54392799 0.22416744 -0.53975644 -200.71753 0 2190700 -200.71754 -200.71754 -0.2316769 -0.16951218 -0.36225261 -0.16326591 -200.71754 0 2190800 -200.71754 -200.71754 0.15495278 -0.084747246 0.21443107 0.33517451 -200.71754 0 2190900 -200.71754 -200.71754 -0.086156248 -0.04724373 -0.065458182 -0.14576683 -200.71754 0 2191000 -200.71754 -200.71754 -0.048643913 -0.054434038 -0.029761768 -0.061735934 -200.71754 0 2191100 -200.71754 -200.71754 -0.00026256083 -0.027855307 -0.015963338 0.043030962 -200.71754 0 2191200 -200.71754 -200.71754 -0.017639828 -0.01145283 -0.019716454 -0.021750199 -200.71754 0 2191300 -200.71754 -200.71754 0.0004910583 0.00237635 0.00079981162 -0.0017029867 -200.71754 0 2191400 -200.71754 -200.71754 0.00018687279 0.00022742085 0.0003684166 -3.5219072e-05 -200.71754 0 2191500 -200.71754 -200.71754 0.00034222971 0.0002998007 0.00071367946 1.320897e-05 -200.71754 0 2191591 -200.71754 -200.71754 3.2033772e-07 -1.1934198e-06 -1.1288085e-06 3.2832415e-06 -200.71754 0 Loop time of 11.6641 on 1 procs for 1115 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.717453482 -200.717536349 -200.717536349 Force two-norm initial, final = 0.0977955 1.31319e-07 Force max component initial, final = 0.088484 3.33325e-08 Final line search alpha, max atom move = 1 3.33325e-08 Iterations, force evaluations = 1115 2230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.912 | 10.912 | 10.912 | 0.0 | 93.55 Neigh | 0.089444 | 0.089444 | 0.089444 | 0.0 | 0.77 Comm | 0.1902 | 0.1902 | 0.1902 | 0.0 | 1.63 Output | 0.0006609 | 0.0006609 | 0.0006609 | 0.0 | 0.01 Modify | 0.0022686 | 0.0022686 | 0.0022686 | 0.0 | 0.02 Other | | 0.4699 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74422 ave 74422 max 74422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74422 Ave neighs/atom = 641.569 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 : 2191591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2191591 -200.69985 -200.69985 5.3982271 -69.436749 55.505166 30.126264 -200.69985 0 2191600 -200.70004 -200.70004 -0.61938443 -1.3435893 1.5871669 -2.1017309 -200.70004 0 2191700 -200.70009 -200.70009 -0.40432838 -0.60262673 -0.18725591 -0.42310251 -200.70009 0 2191800 -200.7001 -200.7001 -0.15627099 -0.30342986 -0.073538031 -0.091845092 -200.7001 0 2191900 -200.7001 -200.7001 -0.21341423 -0.43563236 -0.29028638 0.085676054 -200.7001 0 2192000 -200.7001 -200.7001 0.022337909 0.024969767 0.018564045 0.023479915 -200.7001 0 2192100 -200.7001 -200.7001 -0.0096700292 -0.012601445 0.018568 -0.034976643 -200.7001 0 2192109 -200.7001 -200.7001 2.0860797e-05 -0.0013174441 -0.0028453422 0.0042253687 -200.7001 0 Loop time of 5.48608 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 = -200.69984693 -200.700097198 -200.700097198 Force two-norm initial, final = 0.380845 2.8833e-05 Force max component initial, final = 0.281128 1.71058e-05 Final line search alpha, max atom move = 1 1.71058e-05 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0819 | 5.0819 | 5.0819 | 0.0 | 92.63 Neigh | 0.10909 | 0.10909 | 0.10909 | 0.0 | 1.99 Comm | 0.092093 | 0.092093 | 0.092093 | 0.0 | 1.68 Output | 0.00035214 | 0.00035214 | 0.00035214 | 0.0 | 0.01 Modify | 0.0010514 | 0.0010514 | 0.0010514 | 0.0 | 0.02 Other | | 0.2016 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74238 ave 74238 max 74238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74238 Ave neighs/atom = 639.983 Neighbor list builds = 36 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2192109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2192109 -200.67763 -200.67763 7.4780011 -66.895718 50.25704 39.072681 -200.67763 0 2192200 -200.67795 -200.67795 -1.8727922 -3.4329533 0.094689615 -2.2801128 -200.67795 0 2192300 -200.67796 -200.67796 0.014883847 0.18838001 0.13805711 -0.28178558 -200.67796 0 2192400 -200.67796 -200.67796 -0.029525466 -0.23718426 0.13425023 0.014357625 -200.67796 0 2192500 -200.67796 -200.67796 -0.14491728 -0.14809986 -0.048697067 -0.23795492 -200.67796 0 2192600 -200.67796 -200.67796 0.052677346 0.079661824 0.033317983 0.04505223 -200.67796 0 2192700 -200.67796 -200.67796 -0.0035169331 -0.0037574867 -0.0068302237 3.6911122e-05 -200.67796 0 2192800 -200.67796 -200.67796 -0.00024359996 -0.00037386912 -0.00086340505 0.00050647427 -200.67796 0 2192833 -200.67796 -200.67796 -7.5927551e-05 -9.9139244e-05 -0.00011251644 -1.612697e-05 -200.67796 0 Loop time of 7.72428 on 1 procs for 724 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.677626071 -200.677956006 -200.677956006 Force two-norm initial, final = 0.375241 2.11295e-06 Force max component initial, final = 0.270852 4.77628e-07 Final line search alpha, max atom move = 0.5 2.38814e-07 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1589 | 7.1589 | 7.1589 | 0.0 | 92.68 Neigh | 0.1398 | 0.1398 | 0.1398 | 0.0 | 1.81 Comm | 0.10741 | 0.10741 | 0.10741 | 0.0 | 1.39 Output | 0.00040507 | 0.00040507 | 0.00040507 | 0.0 | 0.01 Modify | 0.0014904 | 0.0014904 | 0.0014904 | 0.0 | 0.02 Other | | 0.3162 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74186 ave 74186 max 74186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74186 Ave neighs/atom = 639.534 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2192833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2192833 -200.65434 -200.65434 7.599718 -61.00453 42.95864 40.845044 -200.65434 0 2192900 -200.65467 -200.65467 -0.54982933 -0.67714282 -0.52140124 -0.45094392 -200.65467 0 2193000 -200.65467 -200.65467 0.010265209 -0.0020467499 -0.013192982 0.04603536 -200.65467 0 2193100 -200.65468 -200.65468 0.0650031 0.2035991 0.085630291 -0.094220088 -200.65468 0 2193200 -200.65468 -200.65468 -0.00031038234 -0.0001129473 -0.00087958936 6.1389642e-05 -200.65468 0 2193300 -200.65468 -200.65468 0.0025615225 0.0033368888 0.0032788208 0.001068858 -200.65468 0 2193400 -200.65468 -200.65468 0.0019697449 0.0021197187 0.00017988668 0.0036096293 -200.65468 0 2193500 -200.65468 -200.65468 -0.00061991837 -0.00035896837 -0.00051177245 -0.0009890143 -200.65468 0 2193600 -200.65468 -200.65468 -0.00015195404 -1.9936292e-05 2.1977551e-05 -0.00045790339 -200.65468 0 2193700 -200.65468 -200.65468 -1.1423969e-05 0.00033463 -0.00017909116 -0.00018981075 -200.65468 0 2193800 -200.65468 -200.65468 0.0002432606 0.00052732731 -6.7335589e-05 0.00026979007 -200.65468 0 2193900 -200.65468 -200.65468 3.4676812e-05 3.4635225e-05 3.4280165e-05 3.5115045e-05 -200.65468 0 2193912 -200.65468 -200.65468 -5.7422178e-07 -1.0569327e-06 -9.15361e-08 -5.7419657e-07 -200.65468 0 Loop time of 11.436 on 1 procs for 1079 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.654341197 -200.654675152 -200.654675152 Force two-norm initial, final = 0.34603 2.90832e-08 Force max component initial, final = 0.247012 7.56032e-09 Final line search alpha, max atom move = 0.5 3.78016e-09 Iterations, force evaluations = 1079 2158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.567 | 10.567 | 10.567 | 0.0 | 92.40 Neigh | 0.21224 | 0.21224 | 0.21224 | 0.0 | 1.86 Comm | 0.21904 | 0.21904 | 0.21904 | 0.0 | 1.92 Output | 0.0006628 | 0.0006628 | 0.0006628 | 0.0 | 0.01 Modify | 0.002192 | 0.002192 | 0.002192 | 0.0 | 0.02 Other | | 0.4347 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73946 ave 73946 max 73946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73946 Ave neighs/atom = 637.466 Neighbor list builds = 60 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2193912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2193912 -200.63305 -200.63305 6.8258598 -51.300614 34.743498 37.034695 -200.63305 0 2194000 -200.63331 -200.63331 -0.92692013 -0.25581937 -2.2079887 -0.31695233 -200.63331 0 2194100 -200.63332 -200.63332 -0.3857768 -1.1123862 -0.36022002 0.31527585 -200.63332 0 2194200 -200.63332 -200.63332 -0.28221783 0.032147333 -0.27951871 -0.59928212 -200.63332 0 2194300 -200.63332 -200.63332 -0.1082997 -0.063648261 -0.025873272 -0.23537757 -200.63332 0 2194400 -200.63332 -200.63332 -0.059295716 -0.04593042 -0.052171733 -0.079784994 -200.63332 0 2194500 -200.63332 -200.63332 2.6259841e-05 -0.0096846201 -0.076645485 0.086408884 -200.63332 0 2194600 -200.63332 -200.63332 0.0032769118 -0.0069313272 0.007201958 0.0095601046 -200.63332 0 2194700 -200.63332 -200.63332 -0.0023514926 0.00065067288 -0.009978989 0.0022738382 -200.63332 0 2194800 -200.63332 -200.63332 0.00020033771 0.00017067044 0.00044092875 -1.0586047e-05 -200.63332 0 2194900 -200.63332 -200.63332 0.00012918042 -8.4421516e-05 0.00017855991 0.00029340286 -200.63332 0 2194922 -200.63332 -200.63332 4.9716771e-05 0.00013006493 0.0001757986 -0.00015671322 -200.63332 0 Loop time of 10.7018 on 1 procs for 1010 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.633053639 -200.633319309 -200.633319309 Force two-norm initial, final = 0.293886 1.25655e-06 Force max component initial, final = 0.207731 7.11762e-07 Final line search alpha, max atom move = 1 7.11762e-07 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9691 | 9.9691 | 9.9691 | 0.0 | 93.15 Neigh | 0.14078 | 0.14078 | 0.14078 | 0.0 | 1.32 Comm | 0.17832 | 0.17832 | 0.17832 | 0.0 | 1.67 Output | 0.0006094 | 0.0006094 | 0.0006094 | 0.0 | 0.01 Modify | 0.0020401 | 0.0020401 | 0.0020401 | 0.0 | 0.02 Other | | 0.411 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74158 ave 74158 max 74158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74158 Ave neighs/atom = 639.293 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 : 2194922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2194922 -200.61614 -200.61614 5.7298939 -38.255167 25.291377 30.153472 -200.61614 0 2195000 -200.61629 -200.61629 -0.097498866 0.39801544 -1.5338085 0.84329651 -200.61629 0 2195100 -200.6163 -200.6163 0.37671521 0.037539927 0.79462019 0.29798551 -200.6163 0 2195200 -200.6163 -200.6163 -0.10816189 0.32761887 -0.31311475 -0.33898978 -200.6163 0 2195300 -200.6163 -200.6163 -0.0086603282 0.091298346 0.013577448 -0.13085678 -200.6163 0 2195400 -200.6163 -200.6163 0.088826022 0.097025741 0.077225814 0.09222651 -200.6163 0 2195500 -200.6163 -200.6163 -0.0058530624 -0.010718522 -0.019782791 0.012942126 -200.6163 0 2195600 -200.6163 -200.6163 -0.00056076847 -0.00064663834 -0.0010996913 6.4024258e-05 -200.6163 0 2195700 -200.6163 -200.6163 0.00055975731 0.00097646355 0.00011181264 0.00059099575 -200.6163 0 2195718 -200.6163 -200.6163 1.0970736e-05 0.00019156591 -2.9727672e-05 -0.00012892603 -200.6163 0 Loop time of 8.46027 on 1 procs for 796 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.616137749 -200.616303087 -200.616303087 Force two-norm initial, final = 0.223594 9.46456e-07 Force max component initial, final = 0.154916 7.75953e-07 Final line search alpha, max atom move = 1 7.75953e-07 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8802 | 7.8802 | 7.8802 | 0.0 | 93.14 Neigh | 0.1372 | 0.1372 | 0.1372 | 0.0 | 1.62 Comm | 0.1524 | 0.1524 | 0.1524 | 0.0 | 1.80 Output | 0.00047016 | 0.00047016 | 0.00047016 | 0.0 | 0.01 Modify | 0.0016506 | 0.0016506 | 0.0016506 | 0.0 | 0.02 Other | | 0.2883 | | | 3.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74154 ave 74154 max 74154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74154 Ave neighs/atom = 639.259 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 : 2195718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2195718 -200.60528 -200.60528 3.9209869 -23.522769 15.583474 19.702256 -200.60528 0 2195800 -200.60534 -200.60534 -0.18011571 -0.20635451 -0.35291307 0.01892044 -200.60534 0 2195900 -200.60535 -200.60535 -0.10236937 -0.12251263 -0.12791347 -0.05668202 -200.60535 0 2196000 -200.60535 -200.60535 -0.1122288 -0.17589857 0.0058071218 -0.16659494 -200.60535 0 2196100 -200.60535 -200.60535 -0.017580743 0.0088410024 -0.0034224422 -0.058160788 -200.60535 0 2196200 -200.60535 -200.60535 0.010394512 0.0051121725 -0.00069154859 0.026762913 -200.60535 0 2196300 -200.60535 -200.60535 0.012324012 0.01426598 0.016147636 0.0065584194 -200.60535 0 2196400 -200.60535 -200.60535 0.0059010957 0.007665964 0.011341712 -0.0013043886 -200.60535 0 2196471 -200.60535 -200.60535 0.0012316237 0.0011353933 0.001479433 0.0010800447 -200.60535 0 Loop time of 7.92056 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 = -200.605276807 -200.605346631 -200.605346631 Force two-norm initial, final = 0.140271 1.13945e-05 Force max component initial, final = 0.0952609 5.99096e-06 Final line search alpha, max atom move = 1 5.99096e-06 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4005 | 7.4005 | 7.4005 | 0.0 | 93.43 Neigh | 0.038983 | 0.038983 | 0.038983 | 0.0 | 0.49 Comm | 0.14448 | 0.14448 | 0.14448 | 0.0 | 1.82 Output | 0.00040913 | 0.00040913 | 0.00040913 | 0.0 | 0.01 Modify | 0.0015802 | 0.0015802 | 0.0015802 | 0.0 | 0.02 Other | | 0.3346 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74126 ave 74126 max 74126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74126 Ave neighs/atom = 639.017 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 : 2196471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2196471 -200.60145 -200.60145 1.4790204 -8.1814722 5.4078897 7.2106438 -200.60145 0 2196500 -200.60146 -200.60146 0.069040441 0.060741123 0.083984608 0.062395592 -200.60146 0 2196600 -200.60146 -200.60146 -0.00075275535 0.0052006757 0.0059629113 -0.013421853 -200.60146 0 2196700 -200.60146 -200.60146 0.0017028988 0.0061440655 -0.0018040451 0.00076867593 -200.60146 0 2196800 -200.60146 -200.60146 0.0044861548 0.0021590077 0.0081560066 0.0031434502 -200.60146 0 2196900 -200.60146 -200.60146 0.00022492193 0.00091872452 0.00099594917 -0.0012399079 -200.60146 0 2196920 -200.60146 -200.60146 2.9148056e-05 -6.1144646e-06 7.3455644e-05 2.0102988e-05 -200.60146 0 Loop time of 4.71831 on 1 procs for 449 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.601452 -200.601462709 -200.601462709 Force two-norm initial, final = 0.0496979 3.47854e-07 Force max component initial, final = 0.0331337 2.9748e-07 Final line search alpha, max atom move = 1 2.9748e-07 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4257 | 4.4257 | 4.4257 | 0.0 | 93.80 Neigh | 0.019718 | 0.019718 | 0.019718 | 0.0 | 0.42 Comm | 0.072683 | 0.072683 | 0.072683 | 0.0 | 1.54 Output | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.01 Modify | 0.00091457 | 0.00091457 | 0.00091457 | 0.0 | 0.02 Other | | 0.1989 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73894 ave 73894 max 73894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73894 Ave neighs/atom = 637.017 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2196920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2196920 -200.605 -200.605 -1.0208569 7.47444 -4.9311322 -5.6058784 -200.605 0 2197000 -200.60501 -200.60501 0.19611801 0.17810111 0.096319408 0.31393352 -200.60501 0 2197100 -200.60501 -200.60501 -0.075221626 -0.010992614 0.11711976 -0.33179202 -200.60501 0 2197200 -200.60501 -200.60501 -0.050603457 -0.135972 -0.074170134 0.058331757 -200.60501 0 2197300 -200.60501 -200.60501 0.035600092 0.034594801 0.037484896 0.034720579 -200.60501 0 2197400 -200.60501 -200.60501 -0.0015224912 0.014571491 -0.0026245369 -0.016514428 -200.60501 0 2197500 -200.60501 -200.60501 -0.027033043 -0.017058319 -0.012723151 -0.051317659 -200.60501 0 2197600 -200.60501 -200.60501 0.00082401967 0.0058497404 0.0093072475 -0.012684929 -200.60501 0 2197667 -200.60501 -200.60501 0.0060576575 0.0065632694 0.0039257889 0.0076839142 -200.60501 0 Loop time of 7.79333 on 1 procs for 747 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.604999372 -200.605007856 -200.605007856 Force two-norm initial, final = 0.0431675 4.91754e-05 Force max component initial, final = 0.0302708 3.11195e-05 Final line search alpha, max atom move = 1 3.11195e-05 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3057 | 7.3057 | 7.3057 | 0.0 | 93.74 Neigh | 0.019138 | 0.019138 | 0.019138 | 0.0 | 0.25 Comm | 0.12829 | 0.12829 | 0.12829 | 0.0 | 1.65 Output | 0.00040364 | 0.00040364 | 0.00040364 | 0.0 | 0.01 Modify | 0.0015337 | 0.0015337 | 0.0015337 | 0.0 | 0.02 Other | | 0.3383 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74130 ave 74130 max 74130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74130 Ave neighs/atom = 639.052 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 : 2197667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2197667 -200.61558 -200.61558 -3.607861 22.61182 -15.012661 -18.422743 -200.61558 0 2197700 -200.61564 -200.61564 -0.39058423 -0.096232847 -0.38104284 -0.69447701 -200.61564 0 2197800 -200.61565 -200.61565 0.022280093 -0.16699781 0.14942584 0.08441225 -200.61565 0 2197900 -200.61565 -200.61565 0.024467099 0.00039783568 0.10537379 -0.032370328 -200.61565 0 2198000 -200.61565 -200.61565 -0.003997469 -0.023022237 -0.023075461 0.034105291 -200.61565 0 2198100 -200.61565 -200.61565 -0.030440798 -0.017617183 -0.049959904 -0.023745307 -200.61565 0 2198200 -200.61565 -200.61565 0.0099765808 0.013076197 0.0090148898 0.0078386553 -200.61565 0 2198300 -200.61565 -200.61565 -0.0012304079 -0.0055921021 -0.0099175251 0.011818403 -200.61565 0 2198400 -200.61565 -200.61565 -0.00020517422 -0.00010913653 -0.00088682119 0.00038043505 -200.61565 0 2198500 -200.61565 -200.61565 -9.6405317e-06 6.2010367e-05 -6.8105434e-05 -2.2826528e-05 -200.61565 0 2198510 -200.61565 -200.61565 -1.1241602e-05 -7.7298743e-05 4.5312759e-05 -1.7388221e-06 -200.61565 0 Loop time of 8.86515 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 = -200.61558451 -200.615648132 -200.615648132 Force two-norm initial, final = 0.133712 6.29852e-07 Force max component initial, final = 0.0915748 3.13e-07 Final line search alpha, max atom move = 1 3.13e-07 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2475 | 8.2475 | 8.2475 | 0.0 | 93.03 Neigh | 0.091257 | 0.091257 | 0.091257 | 0.0 | 1.03 Comm | 0.13329 | 0.13329 | 0.13329 | 0.0 | 1.50 Output | 0.00052023 | 0.00052023 | 0.00052023 | 0.0 | 0.01 Modify | 0.0017338 | 0.0017338 | 0.0017338 | 0.0 | 0.02 Other | | 0.3908 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9382 ave 9382 max 9382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74146 ave 74146 max 74146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74146 Ave neighs/atom = 639.19 Neighbor list builds = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2198510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2198510 -200.63224 -200.63224 -5.3794871 37.13078 -24.582064 -28.687177 -200.63224 0 2198600 -200.63239 -200.63239 -0.28204852 0.02745901 -0.44039134 -0.43321322 -200.63239 0 2198700 -200.6324 -200.6324 -0.034582208 -0.15625328 -0.22610237 0.27860902 -200.6324 0 2198800 -200.6324 -200.6324 -0.11376031 -0.062607563 -0.11941048 -0.1592629 -200.6324 0 2198900 -200.6324 -200.6324 -0.0025529185 -0.012873173 -0.0017145933 0.0069290104 -200.6324 0 2199000 -200.6324 -200.6324 0.014748194 0.0062671862 0.012531696 0.0254457 -200.6324 0 2199100 -200.6324 -200.6324 -0.00097829003 -0.001139284 -0.0013746981 -0.00042088797 -200.6324 0 2199200 -200.6324 -200.6324 0.000227338 0.00079190517 -3.6062231e-05 -7.3828954e-05 -200.6324 0 2199273 -200.6324 -200.6324 -0.00020981192 -0.00013170335 -7.7339516e-05 -0.0004203929 -200.6324 0 Loop time of 8.10756 on 1 procs for 763 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.632240481 -200.632396144 -200.632396144 Force two-norm initial, final = 0.215805 1.8238e-06 Force max component initial, final = 0.150371 1.7026e-06 Final line search alpha, max atom move = 1 1.7026e-06 Iterations, force evaluations = 763 1525 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5501 | 7.5501 | 7.5501 | 0.0 | 93.12 Neigh | 0.10573 | 0.10573 | 0.10573 | 0.0 | 1.30 Comm | 0.10222 | 0.10222 | 0.10222 | 0.0 | 1.26 Output | 0.00046325 | 0.00046325 | 0.00046325 | 0.0 | 0.01 Modify | 0.0015526 | 0.0015526 | 0.0015526 | 0.0 | 0.02 Other | | 0.3475 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9370 ave 9370 max 9370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74130 ave 74130 max 74130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74130 Ave neighs/atom = 639.052 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 : 2199273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2199273 -200.65331 -200.65331 -6.8327565 49.500087 -33.656476 -36.341881 -200.65331 0 2199300 -200.65354 -200.65354 -0.48492276 -1.0325512 -0.0049768825 -0.41724014 -200.65354 0 2199400 -200.65357 -200.65357 -0.0395373 0.022480398 -0.2286824 0.087590097 -200.65357 0 2199500 -200.65357 -200.65357 0.026618702 0.042547615 -0.076315259 0.11362375 -200.65357 0 2199600 -200.65357 -200.65357 -0.085396394 -0.18756398 -0.064994998 -0.0036302067 -200.65357 0 2199700 -200.65357 -200.65357 0.0098546096 0.023500763 0.0044989139 0.0015641519 -200.65357 0 2199800 -200.65357 -200.65357 0.0027458259 -0.0073010739 -0.003163326 0.018701877 -200.65357 0 2199900 -200.65357 -200.65357 0.0014375684 0.0080597788 0.00082073134 -0.004567805 -200.65357 0 2200000 -200.65357 -200.65357 0.00014838014 -0.0042071536 -0.0036796118 0.0083319058 -200.65357 0 2200100 -200.65357 -200.65357 0.0022444014 0.018113876 0.0028519351 -0.014232607 -200.65357 0 2200200 -200.65357 -200.65357 -0.00035169784 0.00034114874 -0.00077159352 -0.00062464874 -200.65357 0 2200300 -200.65357 -200.65357 -0.00071250761 0.00058857634 -0.001624156 -0.0011019431 -200.65357 0 2200324 -200.65357 -200.65357 0.00015033432 -2.9395356e-05 2.0516579e-06 0.00047834666 -200.65357 0 Loop time of 11.1458 on 1 procs for 1051 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.653313293 -200.653567916 -200.653567916 Force two-norm initial, final = 0.285117 2.38662e-06 Force max component initial, final = 0.200454 1.93726e-06 Final line search alpha, max atom move = 1 1.93726e-06 Iterations, force evaluations = 1051 2102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.376 | 10.376 | 10.376 | 0.0 | 93.10 Neigh | 0.1758 | 0.1758 | 0.1758 | 0.0 | 1.58 Comm | 0.17463 | 0.17463 | 0.17463 | 0.0 | 1.57 Output | 0.00062299 | 0.00062299 | 0.00062299 | 0.0 | 0.01 Modify | 0.0021548 | 0.0021548 | 0.0021548 | 0.0 | 0.02 Other | | 0.4162 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73922 ave 73922 max 73922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73922 Ave neighs/atom = 637.259 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2200324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2200324 -200.67646 -200.67646 -7.7848293 58.878193 -42.124041 -40.108641 -200.67646 0 2200400 -200.67677 -200.67677 -1.8855903 1.4071582 -5.2510118 -1.8129174 -200.67677 0 2200500 -200.67678 -200.67678 0.041915131 0.036871189 -0.077002435 0.16587664 -200.67678 0 2200600 -200.67678 -200.67678 -0.18169215 0.10796119 -0.35340088 -0.29963675 -200.67678 0 2200700 -200.67678 -200.67678 -0.016882878 -0.023850262 -0.0031933951 -0.023604977 -200.67678 0 2200800 -200.67678 -200.67678 -0.0038113771 -0.0056087151 -0.0081813393 0.002355923 -200.67678 0 2200900 -200.67678 -200.67678 -0.013691989 -0.0065044781 -0.0091479072 -0.025423582 -200.67678 0 2201000 -200.67678 -200.67678 0.0005579167 -0.00052246746 -0.00010592787 0.0023021454 -200.67678 0 2201100 -200.67678 -200.67678 2.4396635e-06 2.9922019e-06 2.7701218e-06 1.5566667e-06 -200.67678 0 2201200 -200.67678 -200.67678 9.1960338e-10 1.3788797e-09 -6.8509411e-10 2.0650246e-09 -200.67678 0 2201212 -200.67678 -200.67678 3.6877963e-09 -1.6397347e-08 1.0334624e-08 1.7126112e-08 -200.67678 0 Loop time of 9.44852 on 1 procs for 888 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.676459621 -200.676781833 -200.676781833 Force two-norm initial, final = 0.336698 1.06335e-10 Force max component initial, final = 0.238417 6.93565e-11 Final line search alpha, max atom move = 1 6.93565e-11 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.704 | 8.704 | 8.704 | 0.0 | 92.12 Neigh | 0.19807 | 0.19807 | 0.19807 | 0.0 | 2.10 Comm | 0.15069 | 0.15069 | 0.15069 | 0.0 | 1.59 Output | 0.00051665 | 0.00051665 | 0.00051665 | 0.0 | 0.01 Modify | 0.0099814 | 0.0099814 | 0.0099814 | 0.0 | 0.11 Other | | 0.3853 | | | 4.08 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: 74134 ave 74134 max 74134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74134 Ave neighs/atom = 639.086 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 : 2201212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2201212 -200.69869 -200.69869 -7.2789675 65.319122 -49.131377 -38.024647 -200.69869 0 2201300 -200.69901 -200.69901 0.53451425 0.95899373 0.33035618 0.31419285 -200.69901 0 2201400 -200.69901 -200.69901 -0.1969986 -0.5470361 0.15502333 -0.19898303 -200.69901 0 2201500 -200.69901 -200.69901 -0.0014634714 -0.025483857 -0.19352954 0.21462298 -200.69901 0 2201600 -200.69901 -200.69901 -0.039896631 -0.013625268 -0.07660458 -0.029460044 -200.69901 0 2201700 -200.69901 -200.69901 0.10544682 0.12822265 0.044685714 0.14343209 -200.69901 0 2201800 -200.69901 -200.69901 0.0036576116 0.0077150507 0.0067803971 -0.0035226131 -200.69901 0 2201900 -200.69901 -200.69901 0.0002091255 0.00052776663 0.00011342765 -1.3817776e-05 -200.69901 0 2201994 -200.69901 -200.69901 2.0097556e-05 3.4113998e-05 3.5592623e-05 -9.4139533e-06 -200.69901 0 Loop time of 8.29275 on 1 procs for 782 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.69869049 -200.699013002 -200.699013002 Force two-norm initial, final = 0.366328 3.01753e-07 Force max component initial, final = 0.264484 1.44155e-07 Final line search alpha, max atom move = 1 1.44155e-07 Iterations, force evaluations = 782 1563 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6192 | 7.6192 | 7.6192 | 0.0 | 91.88 Neigh | 0.17847 | 0.17847 | 0.17847 | 0.0 | 2.15 Comm | 0.1129 | 0.1129 | 0.1129 | 0.0 | 1.36 Output | 0.00038409 | 0.00038409 | 0.00038409 | 0.0 | 0.00 Modify | 0.009774 | 0.009774 | 0.009774 | 0.0 | 0.12 Other | | 0.372 | | | 4.49 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: 74106 ave 74106 max 74106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74106 Ave neighs/atom = 638.845 Neighbor list builds = 54 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2201994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2201994 -200.71647 -200.71647 -5.9979837 67.169396 -54.63652 -30.526826 -200.71647 0 2202000 -200.71666 -200.71666 -2.7136376 -1.4261243 -3.1528865 -3.561902 -200.71666 0 2202100 -200.71671 -200.71671 -0.3707349 -0.3294803 -0.18042716 -0.60229725 -200.71671 0 2202200 -200.71672 -200.71672 0.3229146 0.1471857 0.4161805 0.4053776 -200.71672 0 2202300 -200.71672 -200.71672 -0.033617931 0.12946943 -0.0098970599 -0.22042616 -200.71672 0 2202400 -200.71672 -200.71672 -0.00085349133 0.00045321189 0.013236452 -0.016250138 -200.71672 0 2202500 -200.71672 -200.71672 -0.022103966 -0.0068070471 -0.054858817 -0.004646034 -200.71672 0 2202600 -200.71672 -200.71672 0.00046762092 -0.004723513 0.0029372636 0.0031891122 -200.71672 0 2202700 -200.71672 -200.71672 0.00065174959 0.00072086389 0.00061241645 0.00062196842 -200.71672 0 2202800 -200.71672 -200.71672 9.8725993e-07 4.5399552e-07 9.0223408e-07 1.6055502e-06 -200.71672 0 2202900 -200.71672 -200.71672 -3.4804634e-07 -2.2317774e-07 -5.5592195e-07 -2.6503933e-07 -200.71672 0 2202981 -200.71672 -200.71672 1.2613856e-09 1.0713314e-09 1.2073033e-09 1.5055222e-09 -200.71672 0 Loop time of 10.3764 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 = -200.716467229 -200.716716861 -200.716716861 Force two-norm initial, final = 0.372553 1.23336e-11 Force max component initial, final = 0.271962 6.09617e-12 Final line search alpha, max atom move = 1 6.09617e-12 Iterations, force evaluations = 987 1973 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7153 | 9.7153 | 9.7153 | 0.0 | 93.63 Neigh | 0.11497 | 0.11497 | 0.11497 | 0.0 | 1.11 Comm | 0.14084 | 0.14084 | 0.14084 | 0.0 | 1.36 Output | 0.00059175 | 0.00059175 | 0.00059175 | 0.0 | 0.01 Modify | 0.0020115 | 0.0020115 | 0.0020115 | 0.0 | 0.02 Other | | 0.4027 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74318 ave 74318 max 74318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74318 Ave neighs/atom = 640.672 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 : 2202981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2202981 -200.72596 -200.72596 -3.2818804 64.912208 -58.372473 -16.385376 -200.72596 0 2203000 -200.72609 -200.72609 1.4058831 1.1117397 3.9036808 -0.79777118 -200.72609 0 2203100 -200.7261 -200.7261 -0.25015398 0.24561162 -0.60377193 -0.39230164 -200.7261 0 2203200 -200.7261 -200.7261 -0.35435294 -0.090831859 -0.81573956 -0.15648742 -200.7261 0 2203300 -200.7261 -200.7261 0.0079398458 0.053206563 -0.022293064 -0.007093962 -200.7261 0 2203400 -200.7261 -200.7261 0.00053356983 0.00087313653 0.0014041781 -0.00067660515 -200.7261 0 2203500 -200.7261 -200.7261 -0.00018619627 0.0005304734 0.0010506707 -0.002139733 -200.7261 0 2203558 -200.7261 -200.7261 0.00012854592 0.00012333894 2.6328905e-05 0.0002359699 -200.7261 0 Loop time of 6.08936 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 = -200.725958425 -200.726104535 -200.726104535 Force two-norm initial, final = 0.359878 1.09336e-06 Force max component initial, final = 0.262809 9.5541e-07 Final line search alpha, max atom move = 1 9.5541e-07 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6578 | 5.6578 | 5.6578 | 0.0 | 92.91 Neigh | 0.10774 | 0.10774 | 0.10774 | 0.0 | 1.77 Comm | 0.080132 | 0.080132 | 0.080132 | 0.0 | 1.32 Output | 0.00034499 | 0.00034499 | 0.00034499 | 0.0 | 0.01 Modify | 0.0011921 | 0.0011921 | 0.0011921 | 0.0 | 0.02 Other | | 0.2422 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74730 ave 74730 max 74730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74730 Ave neighs/atom = 644.224 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 : 2203558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2203558 -200.72356 -200.72356 1.1057193 58.284428 -59.626237 4.6589674 -200.72356 0 2203600 -200.72366 -200.72366 0.28880819 0.35356256 0.19370246 0.31915955 -200.72366 0 2203700 -200.72366 -200.72366 0.065460768 -0.32457412 0.29820486 0.22275157 -200.72366 0 2203800 -200.72366 -200.72366 -0.12300131 -0.3097986 -0.055665036 -0.0035402931 -200.72366 0 2203900 -200.72366 -200.72366 0.041539902 0.016904923 0.078449091 0.02926569 -200.72366 0 2204000 -200.72366 -200.72366 -0.0014059396 -0.0015473792 0.00046856173 -0.0031390013 -200.72366 0 2204007 -200.72366 -200.72366 0.014776987 0.013010104 0.015440777 0.015880081 -200.72366 0 Loop time of 4.71107 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 = -200.723562457 -200.723661661 -200.723661661 Force two-norm initial, final = 0.338165 0.000106195 Force max component initial, final = 0.241403 6.42916e-05 Final line search alpha, max atom move = 1 6.42916e-05 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4346 | 4.4346 | 4.4346 | 0.0 | 94.13 Neigh | 0.031906 | 0.031906 | 0.031906 | 0.0 | 0.68 Comm | 0.069 | 0.069 | 0.069 | 0.0 | 1.46 Output | 0.0084822 | 0.0084822 | 0.0084822 | 0.0 | 0.18 Modify | 0.00097132 | 0.00097132 | 0.00097132 | 0.0 | 0.02 Other | | 0.1661 | | | 3.53 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: 74718 ave 74718 max 74718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74718 Ave neighs/atom = 644.121 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 : 2204007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2204007 -200.70646 -200.70646 5.5993114 46.074734 -59.014508 29.737708 -200.70646 0 2204100 -200.70668 -200.70668 -0.40728571 -0.20916512 -0.0067423207 -1.0059497 -200.70668 0 2204200 -200.70669 -200.70669 0.27921117 0.061829181 0.50284596 0.27295838 -200.70669 0 2204300 -200.70669 -200.70669 0.17096105 0.29984503 -0.17608749 0.3891256 -200.70669 0 2204400 -200.70669 -200.70669 0.050325024 -0.096880383 -0.046212407 0.29406786 -200.70669 0 2204500 -200.70669 -200.70669 0.023407758 0.12148622 -0.022988076 -0.028274872 -200.70669 0 2204600 -200.70669 -200.70669 0.030267142 0.036757328 0.017192192 0.036851904 -200.70669 0 2204700 -200.70669 -200.70669 0.0057026677 0.0073910275 0.0044436375 0.0052733381 -200.70669 0 2204800 -200.70669 -200.70669 0.00014879872 -0.00017633842 0.00039654016 0.00022619441 -200.70669 0 2204900 -200.70669 -200.70669 2.5158773e-07 -3.1786223e-06 -1.6363074e-06 5.5696929e-06 -200.70669 0 2205000 -200.70669 -200.70669 2.0275533e-09 -3.3773399e-09 2.4350631e-09 7.0249368e-09 -200.70669 0 2205100 -200.70669 -200.70669 8.3238982e-09 -1.1094968e-08 -8.1641043e-09 4.4230767e-08 -200.70669 0 2205148 -200.70669 -200.70669 -6.1774814e-10 1.0134857e-08 -4.9797736e-09 -7.0083276e-09 -200.70669 0 Loop time of 12.0149 on 1 procs for 1141 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.706462659 -200.70668704 -200.70668704 Force two-norm initial, final = 0.327131 5.39319e-11 Force max component initial, final = 0.238928 4.10226e-11 Final line search alpha, max atom move = 1 4.10226e-11 Iterations, force evaluations = 1141 2282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.187 | 11.187 | 11.187 | 0.0 | 93.11 Neigh | 0.17435 | 0.17435 | 0.17435 | 0.0 | 1.45 Comm | 0.19146 | 0.19146 | 0.19146 | 0.0 | 1.59 Output | 0.00068736 | 0.00068736 | 0.00068736 | 0.0 | 0.01 Modify | 0.0023189 | 0.0023189 | 0.0023189 | 0.0 | 0.02 Other | | 0.4595 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74858 ave 74858 max 74858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74858 Ave neighs/atom = 645.328 Neighbor list builds = 47 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 : 2205148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2205148 -200.67328 -200.67328 11.02234 30.553353 -55.946908 58.460574 -200.67328 0 2205200 -200.67385 -200.67385 1.404984 1.0301901 -1.3558838 4.5406457 -200.67385 0 2205300 -200.67388 -200.67388 -0.58358536 0.40078066 -0.62365791 -1.5278788 -200.67388 0 2205400 -200.67388 -200.67388 0.41610117 0.27773511 0.28049707 0.69007134 -200.67388 0 2205500 -200.67388 -200.67388 0.054837401 -1.5843685 1.9048604 -0.1559797 -200.67388 0 2205600 -200.67388 -200.67388 -0.11989251 -0.19049987 -0.10753344 -0.061644233 -200.67388 0 2205700 -200.67388 -200.67388 -0.078110076 0.028819996 -0.16017833 -0.10297189 -200.67388 0 2205800 -200.67388 -200.67388 0.0088096601 -0.0075148947 -0.0051643924 0.039108267 -200.67388 0 2205900 -200.67388 -200.67388 0.00074627379 -0.018747478 0.012604374 0.0083819255 -200.67388 0 2206000 -200.67388 -200.67388 8.929061e-05 0.00012229198 0.00010174925 4.3830596e-05 -200.67388 0 2206100 -200.67388 -200.67388 -6.4447978e-05 -5.8378458e-05 -6.6609573e-05 -6.8355903e-05 -200.67388 0 2206200 -200.67388 -200.67388 -1.3411679e-07 6.5749482e-06 -1.3734074e-05 6.7567754e-06 -200.67388 0 2206300 -200.67388 -200.67388 1.087244e-08 1.2146184e-08 1.332203e-08 7.1491051e-09 -200.67388 0 2206400 -200.67388 -200.67388 -5.168871e-10 -9.4076363e-10 5.7698142e-10 -1.1868791e-09 -200.67388 0 2206472 -200.67388 -200.67388 3.8633148e-09 4.088803e-09 3.2245465e-09 4.2765949e-09 -200.67388 0 Loop time of 13.983 on 1 procs for 1324 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.673276871 -200.673882631 -200.673882631 Force two-norm initial, final = 0.35348 2.73473e-11 Force max component initial, final = 0.236697 1.73127e-11 Final line search alpha, max atom move = 1 1.73127e-11 Iterations, force evaluations = 1324 2648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.007 | 13.007 | 13.007 | 0.0 | 93.02 Neigh | 0.18851 | 0.18851 | 0.18851 | 0.0 | 1.35 Comm | 0.25355 | 0.25355 | 0.25355 | 0.0 | 1.81 Output | 0.00080299 | 0.00080299 | 0.00080299 | 0.0 | 0.01 Modify | 0.0026958 | 0.0026958 | 0.0026958 | 0.0 | 0.02 Other | | 0.5299 | | | 3.79 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: 74894 ave 74894 max 74894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74894 Ave neighs/atom = 645.638 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 : 2206472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2206472 -200.62443 -200.62443 16.29498 12.807203 -51.240029 87.317766 -200.62443 0 2206500 -200.6255 -200.6255 -1.0081941 -3.6955253 -0.14570173 0.81664463 -200.6255 0 2206600 -200.62566 -200.62566 -0.035455964 1.1989676 -0.14616626 -1.1591692 -200.62566 0 2206700 -200.62566 -200.62566 0.23395303 0.16042218 0.043825522 0.49761139 -200.62566 0 2206800 -200.62566 -200.62566 -0.026878709 -0.04797395 -0.08570473 0.053042552 -200.62566 0 2206900 -200.62566 -200.62566 0.0024533864 0.0029971661 0.0031603698 0.0012026233 -200.62566 0 2207000 -200.62566 -200.62566 -0.00040124445 -0.00030500824 -0.00053051497 -0.00036821013 -200.62566 0 2207040 -200.62566 -200.62566 6.7099131e-07 0.00010414669 7.9061219e-05 -0.00018119494 -200.62566 0 Loop time of 6.06158 on 1 procs for 568 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.624426953 -200.625658109 -200.625658109 Force two-norm initial, final = 0.419276 9.56669e-07 Force max component initial, final = 0.353567 7.33542e-07 Final line search alpha, max atom move = 1 7.33542e-07 Iterations, force evaluations = 568 1135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5441 | 5.5441 | 5.5441 | 0.0 | 91.46 Neigh | 0.14423 | 0.14423 | 0.14423 | 0.0 | 2.38 Comm | 0.1568 | 0.1568 | 0.1568 | 0.0 | 2.59 Output | 0.00035119 | 0.00035119 | 0.00035119 | 0.0 | 0.01 Modify | 0.0011487 | 0.0011487 | 0.0011487 | 0.0 | 0.02 Other | | 0.215 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74914 ave 74914 max 74914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74914 Ave neighs/atom = 645.81 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 : 2207040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2207040 -200.56208 -200.56208 20.796129 -5.4323583 -45.47443 113.29517 -200.56208 0 2207100 -200.56401 -200.56401 -0.18210153 0.91020523 0.48888994 -1.9453998 -200.56401 0 2207200 -200.56406 -200.56406 -0.11630618 -0.37811392 0.44636382 -0.41716844 -200.56406 0 2207300 -200.56406 -200.56406 0.093675745 0.081279928 -0.089309761 0.28905707 -200.56406 0 2207400 -200.56406 -200.56406 -0.0018832954 0.0068493662 0.008563486 -0.021062738 -200.56406 0 2207500 -200.56406 -200.56406 -0.0038606587 -0.017344462 -0.0021247475 0.0078872329 -200.56406 0 2207600 -200.56406 -200.56406 -1.1437402e-05 -1.0104442e-05 -1.6915782e-05 -7.2919817e-06 -200.56406 0 2207605 -200.56406 -200.56406 6.3201563e-06 2.4849706e-05 -3.2872307e-05 2.698307e-05 -200.56406 0 Loop time of 6.195 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 = -200.56208403 -200.564062852 -200.564062852 Force two-norm initial, final = 0.503283 2.40698e-07 Force max component initial, final = 0.458818 1.33174e-07 Final line search alpha, max atom move = 1 1.33174e-07 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5364 | 5.5364 | 5.5364 | 0.0 | 89.37 Neigh | 0.26138 | 0.26138 | 0.26138 | 0.0 | 4.22 Comm | 0.16502 | 0.16502 | 0.16502 | 0.0 | 2.66 Output | 0.00035334 | 0.00035334 | 0.00035334 | 0.0 | 0.01 Modify | 0.0011532 | 0.0011532 | 0.0011532 | 0.0 | 0.02 Other | | 0.2307 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74894 ave 74894 max 74894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74894 Ave neighs/atom = 645.638 Neighbor list builds = 92 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2207605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2207605 -200.4897 -200.4897 24.488025 -22.088967 -38.840878 134.39392 -200.4897 0 2207700 -200.49233 -200.49233 -1.981263 -2.3010662 0.091656559 -3.7343793 -200.49233 0 2207800 -200.49237 -200.49237 -0.17948063 -0.30224815 -0.28396412 0.047770379 -200.49237 0 2207900 -200.49237 -200.49237 0.066681463 0.06844687 -0.024622978 0.1562205 -200.49237 0 2208000 -200.49237 -200.49237 -0.012458468 0.072369805 0.0047134919 -0.1144587 -200.49237 0 2208100 -200.49237 -200.49237 0.00056368629 -0.00089796685 -0.0008729251 0.0034619508 -200.49237 0 2208200 -200.49237 -200.49237 -0.00081928076 -0.0010459482 -0.00075183519 -0.00066005893 -200.49237 0 2208300 -200.49237 -200.49237 -1.4853168e-05 2.9163147e-05 1.3742381e-05 -8.7465032e-05 -200.49237 0 2208400 -200.49237 -200.49237 -2.9763184e-08 -4.6763041e-08 2.0614876e-08 -6.3141386e-08 -200.49237 0 2208500 -200.49237 -200.49237 7.0678361e-09 -8.1221942e-09 1.4689104e-08 1.4636598e-08 -200.49237 0 2208551 -200.49237 -200.49237 3.9720179e-09 -1.7514946e-11 -3.2775031e-09 1.5211072e-08 -200.49237 0 Loop time of 10.2345 on 1 procs for 946 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.489703026 -200.492374989 -200.492374989 Force two-norm initial, final = 0.583662 6.3143e-11 Force max component initial, final = 0.544362 6.15955e-11 Final line search alpha, max atom move = 1 6.15955e-11 Iterations, force evaluations = 946 1891 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2959 | 9.2959 | 9.2959 | 0.0 | 90.83 Neigh | 0.36801 | 0.36801 | 0.36801 | 0.0 | 3.60 Comm | 0.17122 | 0.17122 | 0.17122 | 0.0 | 1.67 Output | 0.0005517 | 0.0005517 | 0.0005517 | 0.0 | 0.01 Modify | 0.0019276 | 0.0019276 | 0.0019276 | 0.0 | 0.02 Other | | 0.3969 | | | 3.88 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: 74886 ave 74886 max 74886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74886 Ave neighs/atom = 645.569 Neighbor list builds = 122 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 : 2208551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2208551 -200.41135 -200.41135 26.795356 -35.90854 -32.518343 148.81295 -200.41135 0 2208600 -200.41435 -200.41435 -0.54524654 -4.3429792 1.731339 0.97590057 -200.41435 0 2208700 -200.4145 -200.4145 -0.092216429 0.64483278 -0.36914283 -0.55233924 -200.4145 0 2208800 -200.4145 -200.4145 0.154261 -0.39815963 0.6570966 0.20384604 -200.4145 0 2208900 -200.4145 -200.4145 -0.055769086 0.046106019 -0.32440875 0.11099548 -200.4145 0 2209000 -200.4145 -200.4145 0.0032590141 0.028204862 0.029723582 -0.048151401 -200.4145 0 2209100 -200.4145 -200.4145 0.0012734559 0.017292803 -0.016573894 0.0031014586 -200.4145 0 2209200 -200.4145 -200.4145 -0.00016279905 0.0069620906 -0.00074766696 -0.0067028207 -200.4145 0 2209300 -200.4145 -200.4145 1.8547078e-05 -0.00013794094 0.00026172884 -6.814667e-05 -200.4145 0 2209306 -200.4145 -200.4145 -4.3361227e-06 1.6898579e-05 -2.3786773e-05 -6.1201746e-06 -200.4145 0 Loop time of 8.2058 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 = -200.411350559 -200.414502566 -200.414502566 Force two-norm initial, final = 0.64491 2.83927e-07 Force max component initial, final = 0.602901 9.63994e-08 Final line search alpha, max atom move = 1 9.63994e-08 Iterations, force evaluations = 755 1509 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4412 | 7.4412 | 7.4412 | 0.0 | 90.68 Neigh | 0.32767 | 0.32767 | 0.32767 | 0.0 | 3.99 Comm | 0.1425 | 0.1425 | 0.1425 | 0.0 | 1.74 Output | 0.00045753 | 0.00045753 | 0.00045753 | 0.0 | 0.01 Modify | 0.0015142 | 0.0015142 | 0.0015142 | 0.0 | 0.02 Other | | 0.2925 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9353 ave 9353 max 9353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74854 ave 74854 max 74854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74854 Ave neighs/atom = 645.293 Neighbor list builds = 106 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 : 2209306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2209306 -200.33106 -200.33106 28.070872 -45.627845 -26.479134 156.31959 -200.33106 0 2209400 -200.33439 -200.33439 -0.58787855 3.0440625 -5.156352 0.3486538 -200.33439 0 2209500 -200.3344 -200.3344 -0.24799787 -0.93682541 0.30989748 -0.11706567 -200.3344 0 2209600 -200.33441 -200.33441 0.1212537 -0.017811767 0.32120287 0.06037 -200.33441 0 2209700 -200.33441 -200.33441 -0.050663535 -0.00074440877 -0.00077770425 -0.15046849 -200.33441 0 2209800 -200.33441 -200.33441 -0.002972418 0.0013233802 -0.0049870192 -0.0052536149 -200.33441 0 2209900 -200.33441 -200.33441 0.025309237 0.043388614 0.059954678 -0.027415582 -200.33441 0 2210000 -200.33441 -200.33441 -0.0001158434 -0.0032537237 0.00011434147 0.002791852 -200.33441 0 2210100 -200.33441 -200.33441 -0.0023542792 -0.0028797096 -0.0097624084 0.0055792804 -200.33441 0 2210200 -200.33441 -200.33441 -0.0013690435 -0.0023933234 -0.00097564532 -0.00073816186 -200.33441 0 2210243 -200.33441 -200.33441 -0.0012468958 -0.0009678715 -0.0025582969 -0.00021451918 -200.33441 0 Loop time of 10.0397 on 1 procs for 937 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.331063146 -200.334407034 -200.334407034 Force two-norm initial, final = 0.679638 1.12045e-05 Force max component initial, final = 0.633474 1.03702e-05 Final line search alpha, max atom move = 1 1.03702e-05 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2957 | 9.2957 | 9.2957 | 0.0 | 92.59 Neigh | 0.24168 | 0.24168 | 0.24168 | 0.0 | 2.41 Comm | 0.14917 | 0.14917 | 0.14917 | 0.0 | 1.49 Output | 0.00050831 | 0.00050831 | 0.00050831 | 0.0 | 0.01 Modify | 0.001883 | 0.001883 | 0.001883 | 0.0 | 0.02 Other | | 0.3508 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74982 ave 74982 max 74982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74982 Ave neighs/atom = 646.397 Neighbor list builds = 78 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 : 2210243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2210243 -200.25251 -200.25251 27.659269 -51.380344 -21.252236 155.61039 -200.25251 0 2210300 -200.25559 -200.25559 0.9036776 0.56399624 1.8954662 0.25157038 -200.25559 0 2210400 -200.2557 -200.2557 -0.48636623 -0.72981652 -0.17681125 -0.55247093 -200.2557 0 2210500 -200.25572 -200.25572 0.42784526 0.23856876 -0.62359851 1.6685655 -200.25572 0 2210600 -200.25573 -200.25573 -0.16413164 -0.22178493 -0.70516248 0.4345525 -200.25573 0 2210700 -200.25573 -200.25573 -0.073373441 -0.32999904 -0.30645324 0.41633196 -200.25573 0 2210800 -200.25573 -200.25573 -0.14163058 -0.16039115 -0.10769304 -0.15680755 -200.25573 0 2210900 -200.25573 -200.25573 -0.10259622 -0.17079009 -0.13345919 -0.0035393664 -200.25573 0 2211000 -200.25573 -200.25573 -0.0052473657 0.008900885 -0.096202974 0.071559992 -200.25573 0 2211100 -200.25573 -200.25573 -0.0020344768 0.00095703125 -0.001515351 -0.0055451106 -200.25573 0 2211200 -200.25573 -200.25573 0.00013929686 6.1529944e-05 3.9033878e-05 0.00031732677 -200.25573 0 2211300 -200.25573 -200.25573 -8.6580281e-08 -2.8568331e-06 1.5387292e-06 1.0583631e-06 -200.25573 0 Loop time of 11.3264 on 1 procs for 1057 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.252512356 -200.255733708 -200.255733708 Force two-norm initial, final = 0.6806 4.15812e-07 Force max component initial, final = 0.630774 8.51014e-08 Final line search alpha, max atom move = 0.5 4.25507e-08 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.412 | 10.412 | 10.412 | 0.0 | 91.92 Neigh | 0.30865 | 0.30865 | 0.30865 | 0.0 | 2.73 Comm | 0.16543 | 0.16543 | 0.16543 | 0.0 | 1.46 Output | 0.00057793 | 0.00057793 | 0.00057793 | 0.0 | 0.01 Modify | 0.0021565 | 0.0021565 | 0.0021565 | 0.0 | 0.02 Other | | 0.438 | | | 3.87 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: 74942 ave 74942 max 74942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74942 Ave neighs/atom = 646.052 Neighbor list builds = 104 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2211300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2211300 -200.17868 -200.17868 26.631258 -52.990692 -16.438707 149.32317 -200.17868 0 2211400 -200.18149 -200.18149 0.63538736 -4.7745171 3.6270102 3.053669 -200.18149 0 2211500 -200.18154 -200.18154 0.2701989 -0.26446091 0.56483424 0.51022337 -200.18154 0 2211600 -200.18154 -200.18154 -0.30003208 -1.1970738 0.82386884 -0.5268913 -200.18154 0 2211700 -200.18155 -200.18155 0.012840137 -0.0084387824 0.061745695 -0.014786502 -200.18155 0 2211800 -200.18155 -200.18155 0.0077558961 0.028284712 -0.042185637 0.037168614 -200.18155 0 2211900 -200.18155 -200.18155 0.0062734444 0.0033037532 0.0060565604 0.0094600195 -200.18155 0 2212000 -200.18155 -200.18155 0.00054733708 0.0020657519 9.8062843e-05 -0.00052180352 -200.18155 0 2212100 -200.18155 -200.18155 0.001921157 -0.00045460338 0.0020567446 0.0041613297 -200.18155 0 2212200 -200.18155 -200.18155 0.0010989146 -0.0036202621 0.009023435 -0.0021064292 -200.18155 0 2212300 -200.18155 -200.18155 -0.00081011839 -0.0011244725 -0.00036322218 -0.00094266047 -200.18155 0 2212400 -200.18155 -200.18155 -2.7699927e-06 -4.8136149e-06 -8.0213822e-07 -2.6942249e-06 -200.18155 0 2212466 -200.18155 -200.18155 4.9738525e-09 -9.9477695e-10 1.4282716e-08 1.6336185e-09 -200.18155 0 Loop time of 12.6288 on 1 procs for 1166 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.178682315 -200.181550541 -200.181550541 Force two-norm initial, final = 0.655907 7.75806e-11 Force max component initial, final = 0.605459 5.79251e-11 Final line search alpha, max atom move = 1 5.79251e-11 Iterations, force evaluations = 1166 2331 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.288 | 11.288 | 11.288 | 0.0 | 89.38 Neigh | 0.57363 | 0.57363 | 0.57363 | 0.0 | 4.54 Comm | 0.2676 | 0.2676 | 0.2676 | 0.0 | 2.12 Output | 0.00068307 | 0.00068307 | 0.00068307 | 0.0 | 0.01 Modify | 0.0023973 | 0.0023973 | 0.0023973 | 0.0 | 0.02 Other | | 0.4963 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75070 ave 75070 max 75070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75070 Ave neighs/atom = 647.155 Neighbor list builds = 173 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 : 2212466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2212466 -200.11197 -200.11197 24.090516 -51.555951 -12.614677 136.44218 -200.11197 0 2212500 -200.11413 -200.11413 2.2500099 2.0168754 2.5082953 2.2248591 -200.11413 0 2212600 -200.11432 -200.11432 0.26104396 0.40736821 0.37195373 0.0038099422 -200.11432 0 2212700 -200.11432 -200.11432 -0.027582885 0.013760488 -0.049754924 -0.04675422 -200.11432 0 2212800 -200.11432 -200.11432 0.07638546 0.11310515 0.0013265099 0.11472472 -200.11432 0 2212900 -200.11432 -200.11432 0.034984458 -0.016298053 0.079314017 0.041937411 -200.11432 0 2213000 -200.11432 -200.11432 -0.0079395524 -0.0065940605 -0.0056000746 -0.011624522 -200.11432 0 2213100 -200.11432 -200.11432 -0.00025317851 -6.7104438e-05 0.000206587 -0.00089901809 -200.11432 0 2213138 -200.11432 -200.11432 -0.00017448961 0.0039011896 2.7535777e-06 -0.0044274121 -200.11432 0 Loop time of 7.20395 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 = -200.111974138 -200.114324299 -200.114324299 Force two-norm initial, final = 0.602747 2.40356e-05 Force max component initial, final = 0.553384 1.79536e-05 Final line search alpha, max atom move = 1 1.79536e-05 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4846 | 6.4846 | 6.4846 | 0.0 | 90.01 Neigh | 0.24096 | 0.24096 | 0.24096 | 0.0 | 3.34 Comm | 0.16241 | 0.16241 | 0.16241 | 0.0 | 2.25 Output | 0.00041723 | 0.00041723 | 0.00041723 | 0.0 | 0.01 Modify | 0.0013757 | 0.0013757 | 0.0013757 | 0.0 | 0.02 Other | | 0.3142 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74782 ave 74782 max 74782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74782 Ave neighs/atom = 644.672 Neighbor list builds = 74 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 : 2213138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2213138 -200.05417 -200.05417 20.71107 -47.260627 -9.6037362 118.99757 -200.05417 0 2213200 -200.05586 -200.05586 -2.9503527 -2.3196568 -2.5985769 -3.9328245 -200.05586 0 2213300 -200.05593 -200.05593 0.47838439 1.1454845 -0.55740572 0.84707438 -200.05593 0 2213400 -200.05593 -200.05593 0.098540175 0.15892912 0.34300294 -0.20631154 -200.05593 0 2213500 -200.05593 -200.05593 0.0021018899 -0.10992899 0.2474169 -0.13118225 -200.05593 0 2213600 -200.05593 -200.05593 -0.17481737 -0.021177216 -0.13981047 -0.36346442 -200.05593 0 2213700 -200.05594 -200.05594 0.0088905323 0.019882568 0.0056426979 0.0011463309 -200.05594 0 2213800 -200.05594 -200.05594 -0.0058101838 -0.010215609 0.0021902598 -0.009405202 -200.05594 0 2213900 -200.05594 -200.05594 -8.2355574e-06 -5.2342047e-06 -8.9587065e-06 -1.0513761e-05 -200.05594 0 2214000 -200.05594 -200.05594 5.0786594e-08 4.2565232e-07 -4.5326689e-07 1.7997435e-07 -200.05594 0 2214003 -200.05594 -200.05594 -3.3829172e-08 -5.865969e-08 -5.9408315e-08 1.6580489e-08 -200.05594 0 Loop time of 9.1759 on 1 procs for 865 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.054165877 -200.055935026 -200.055935026 Force two-norm initial, final = 0.528603 7.25143e-10 Force max component initial, final = 0.482756 2.4105e-10 Final line search alpha, max atom move = 1 2.4105e-10 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3969 | 8.3969 | 8.3969 | 0.0 | 91.51 Neigh | 0.22843 | 0.22843 | 0.22843 | 0.0 | 2.49 Comm | 0.14057 | 0.14057 | 0.14057 | 0.0 | 1.53 Output | 0.0087111 | 0.0087111 | 0.0087111 | 0.0 | 0.09 Modify | 0.009948 | 0.009948 | 0.009948 | 0.0 | 0.11 Other | | 0.3913 | | | 4.26 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: 74734 ave 74734 max 74734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74734 Ave neighs/atom = 644.259 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 : 2214003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2214003 -200.00659 -200.00659 16.959828 -40.147782 -7.0350031 98.062268 -200.00659 0 2214100 -200.00777 -200.00777 -0.11915136 1.5073268 -0.24129476 -1.6234861 -200.00777 0 2214200 -200.00778 -200.00778 -0.76001593 -0.7932143 -0.47488023 -1.0119533 -200.00778 0 2214300 -200.00779 -200.00779 0.0081405118 -0.1909107 0.15432071 0.061011526 -200.00779 0 2214400 -200.00779 -200.00779 0.034909326 0.028837984 0.067389567 0.0085004277 -200.00779 0 2214500 -200.00779 -200.00779 0.0012259745 0.013046527 0.0015733409 -0.010941945 -200.00779 0 2214600 -200.00779 -200.00779 0.013788294 0.0012812319 0.0010074509 0.039076199 -200.00779 0 2214700 -200.00779 -200.00779 -0.0049392679 -0.0038226855 -0.0046484331 -0.006346685 -200.00779 0 2214800 -200.00779 -200.00779 0.0009392419 0.0013654352 0.00096084753 0.00049144291 -200.00779 0 2214900 -200.00779 -200.00779 0.00028705741 0.00050906661 0.00071641123 -0.0003643056 -200.00779 0 2214926 -200.00779 -200.00779 -0.0002370046 -0.00014709566 -0.00038035244 -0.00018356569 -200.00779 0 Loop time of 9.88452 on 1 procs for 923 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.006586699 -200.007785577 -200.007785577 Force two-norm initial, final = 0.437241 2.48323e-06 Force max component initial, final = 0.397915 1.54359e-06 Final line search alpha, max atom move = 1 1.54359e-06 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.046 | 9.046 | 9.046 | 0.0 | 91.52 Neigh | 0.30589 | 0.30589 | 0.30589 | 0.0 | 3.09 Comm | 0.15869 | 0.15869 | 0.15869 | 0.0 | 1.61 Output | 0.00052619 | 0.00052619 | 0.00052619 | 0.0 | 0.01 Modify | 0.0018809 | 0.0018809 | 0.0018809 | 0.0 | 0.02 Other | | 0.3715 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74650 ave 74650 max 74650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74650 Ave neighs/atom = 643.534 Neighbor list builds = 99 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 : 2214926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2214926 -199.97018 -199.97018 13.139863 -31.360494 -4.9516303 75.731713 -199.97018 0 2215000 -199.97088 -199.97088 0.55431635 0.55319669 -0.66872543 1.7784778 -199.97088 0 2215100 -199.97088 -199.97088 0.075213804 -0.01308927 0.16127708 0.077453604 -199.97088 0 2215200 -199.97088 -199.97088 0.16528648 0.35309064 0.067507574 0.075261219 -199.97088 0 2215300 -199.97089 -199.97089 0.010587349 0.015592444 0.018183347 -0.0020137427 -199.97089 0 2215400 -199.97089 -199.97089 -0.023402737 -0.035564175 -0.018645514 -0.015998523 -199.97089 0 2215500 -199.97089 -199.97089 -0.017974884 -0.014312194 -0.028375847 -0.011236611 -199.97089 0 2215600 -199.97089 -199.97089 0.0052829012 0.0018003574 -6.8858962e-05 0.014117205 -199.97089 0 2215700 -199.97089 -199.97089 0.017993191 0.016049678 0.019452132 0.018477763 -199.97089 0 2215800 -199.97089 -199.97089 0.0051968272 0.0015189154 0.0015810368 0.012490529 -199.97089 0 2215900 -199.97089 -199.97089 -0.003611097 -0.0053571104 -0.0052851838 -0.00019099674 -199.97089 0 2216000 -199.97089 -199.97089 8.499033e-06 -0.00069504976 -5.0257721e-05 0.00077080458 -199.97089 0 2216004 -199.97089 -199.97089 -6.5676836e-05 -5.9205622e-05 -7.7963292e-05 -5.9861595e-05 -199.97089 0 Loop time of 11.3447 on 1 procs for 1078 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -199.970178341 -199.970885204 -199.970885204 Force two-norm initial, final = 0.338075 8.16054e-07 Force max component initial, final = 0.307361 3.16449e-07 Final line search alpha, max atom move = 0.5 1.58224e-07 Iterations, force evaluations = 1078 2156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.517 | 10.517 | 10.517 | 0.0 | 92.70 Neigh | 0.17374 | 0.17374 | 0.17374 | 0.0 | 1.53 Comm | 0.16845 | 0.16845 | 0.16845 | 0.0 | 1.48 Output | 0.00067163 | 0.00067163 | 0.00067163 | 0.0 | 0.01 Modify | 0.0021813 | 0.0021813 | 0.0021813 | 0.0 | 0.02 Other | | 0.4829 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74622 ave 74622 max 74622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74622 Ave neighs/atom = 643.293 Neighbor list builds = 52 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2216004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2216004 -199.94557 -199.94557 9.076956 -21.362505 -2.9849395 51.578313 -199.94557 0 2216100 -199.94589 -199.94589 -0.59175225 -2.7666621 1.4141896 -0.42278426 -199.94589 0 2216200 -199.9459 -199.9459 -0.2592752 -0.127509 -0.56694416 -0.083372434 -199.9459 0 2216300 -199.9459 -199.9459 -0.082450013 0.074235803 -0.15065561 -0.17093023 -199.9459 0 2216400 -199.9459 -199.9459 -0.078063854 -0.16643523 -0.19537028 0.12761394 -199.9459 0 2216479 -199.9459 -199.9459 -0.0019241188 -0.0034152295 -0.0012572389 -0.001099888 -199.9459 0 Loop time of 5.06336 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 = -199.945570018 -199.945897495 -199.945897495 Force two-norm initial, final = 0.230177 2.17608e-05 Force max component initial, final = 0.209363 1.38655e-05 Final line search alpha, max atom move = 1 1.38655e-05 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6775 | 4.6775 | 4.6775 | 0.0 | 92.38 Neigh | 0.10567 | 0.10567 | 0.10567 | 0.0 | 2.09 Comm | 0.11323 | 0.11323 | 0.11323 | 0.0 | 2.24 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.00 Modify | 0.00096774 | 0.00096774 | 0.00096774 | 0.0 | 0.02 Other | | 0.1658 | | | 3.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74598 ave 74598 max 74598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74598 Ave neighs/atom = 643.086 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 : 2216479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2216479 -199.93315 -199.93315 4.2692408 -11.277931 -1.5022692 25.587923 -199.93315 0 2216500 -199.93323 -199.93323 -0.97058276 -1.5725939 -4.853827 3.5146727 -199.93323 0 2216600 -199.93324 -199.93324 0.30049496 0.026968218 0.26565466 0.60886199 -199.93324 0 2216700 -199.93324 -199.93324 -0.017957723 -0.023206959 -0.088672723 0.058006513 -199.93324 0 2216800 -199.93324 -199.93324 -0.089662466 -0.12532354 -0.1236966 -0.019967259 -199.93324 0 2216900 -199.93324 -199.93324 -0.015322332 -0.052792 -0.093079029 0.099904033 -199.93324 0 2217000 -199.93324 -199.93324 0.055611056 0.016465533 0.059310807 0.091056828 -199.93324 0 2217100 -199.93324 -199.93324 -0.0090930042 -0.043813336 -0.0066239011 0.023158225 -199.93324 0 2217200 -199.93324 -199.93324 0.0029108486 0.0072976558 -0.004378206 0.005813096 -199.93324 0 2217300 -199.93324 -199.93324 0.0045044833 0.0060243974 -0.016680898 0.02416995 -199.93324 0 2217400 -199.93324 -199.93324 -4.9856602e-05 -0.00027633009 -0.0001024007 0.00022916098 -199.93324 0 2217500 -199.93324 -199.93324 -2.7298899e-05 -4.7080379e-05 -3.3229311e-05 -1.5870086e-06 -199.93324 0 2217525 -199.93324 -199.93324 -9.5301316e-06 -8.5608414e-06 -1.5975292e-05 -4.0542615e-06 -199.93324 0 Loop time of 10.9263 on 1 procs for 1046 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -199.933154062 -199.933241384 -199.933241384 Force two-norm initial, final = 0.115412 9.17496e-08 Force max component initial, final = 0.103876 6.48548e-08 Final line search alpha, max atom move = 1 6.48548e-08 Iterations, force evaluations = 1046 2092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.17 | 10.17 | 10.17 | 0.0 | 93.08 Neigh | 0.050316 | 0.050316 | 0.050316 | 0.0 | 0.46 Comm | 0.20317 | 0.20317 | 0.20317 | 0.0 | 1.86 Output | 0.00062299 | 0.00062299 | 0.00062299 | 0.0 | 0.01 Modify | 0.0021458 | 0.0021458 | 0.0021458 | 0.0 | 0.02 Other | | 0.5 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74590 ave 74590 max 74590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74590 Ave neighs/atom = 643.017 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 : 2217525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2217525 -199.93311 -199.93311 0.1045488 -0.078260663 0.12557915 0.2663279 -199.93311 0 2217600 -199.93312 -199.93312 -0.047603449 -0.13206909 -0.42463126 0.41389001 -199.93312 0 2217700 -199.93312 -199.93312 0.21336351 0.28197365 0.22626608 0.13185081 -199.93312 0 2217800 -199.93312 -199.93312 -0.10767969 -0.25421332 -0.064203001 -0.0046227399 -199.93312 0 2217900 -199.93312 -199.93312 0.010021048 0.0091697556 0.022589808 -0.0016964198 -199.93312 0 2218000 -199.93312 -199.93312 0.011816623 0.011747176 0.035460414 -0.011757721 -199.93312 0 2218100 -199.93312 -199.93312 0.0048892793 0.018631771 0.011109288 -0.015073221 -199.93312 0 2218200 -199.93312 -199.93312 -0.0021149603 -0.00045228391 0.0057556989 -0.011648296 -199.93312 0 2218300 -199.93312 -199.93312 -0.0046817796 -0.0017836733 -0.0078361499 -0.0044255157 -199.93312 0 2218400 -199.93312 -199.93312 -0.0006759389 -0.00038241054 -0.00099890784 -0.00064649832 -199.93312 0 2218500 -199.93312 -199.93312 -0.00043970535 -0.00034987624 -0.00067968444 -0.00028955536 -199.93312 0 2218515 -199.93312 -199.93312 0.00034037708 0.00019245613 0.00045664199 0.00037203313 -199.93312 0 Loop time of 10.2846 on 1 procs for 990 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -199.933112784 -199.933119242 -199.933119242 Force two-norm initial, final = 0.00550078 2.92981e-06 Force max component initial, final = 0.00196086 1.85386e-06 Final line search alpha, max atom move = 1 1.85386e-06 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6758 | 9.6758 | 9.6758 | 0.0 | 94.08 Neigh | 0.0121 | 0.0121 | 0.0121 | 0.0 | 0.12 Comm | 0.17063 | 0.17063 | 0.17063 | 0.0 | 1.66 Output | 0.00062895 | 0.00062895 | 0.00062895 | 0.0 | 0.01 Modify | 0.0020535 | 0.0020535 | 0.0020535 | 0.0 | 0.02 Other | | 0.4234 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74582 ave 74582 max 74582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74582 Ave neighs/atom = 642.948 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2218515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2218515 -199.94545 -199.94545 -4.1043672 10.758833 1.5391609 -24.611096 -199.94545 0 2218600 -199.94553 -199.94553 0.020282232 0.20905461 0.38837924 -0.53658716 -199.94553 0 2218700 -199.94553 -199.94553 0.056105044 0.13375116 0.060310015 -0.025746046 -199.94553 0 2218800 -199.94553 -199.94553 0.11027758 0.14651708 0.11111531 0.073200359 -199.94553 0 2218900 -199.94553 -199.94553 0.0059864046 -0.11342127 0.26798696 -0.13660648 -199.94553 0 2219000 -199.94553 -199.94553 -0.00083884301 -0.0057065221 -0.038768013 0.041958006 -199.94553 0 2219100 -199.94553 -199.94553 0.0075609775 -0.010236325 -0.010965753 0.04388501 -199.94553 0 2219200 -199.94553 -199.94553 -0.0027942247 -0.0034122648 -0.0039300817 -0.0010403274 -199.94553 0 2219300 -199.94553 -199.94553 8.8801067e-05 0.0004973891 -0.00041394856 0.00018296267 -199.94553 0 2219400 -199.94553 -199.94553 3.1903213e-07 5.0273443e-07 1.101361e-06 -6.4699905e-07 -199.94553 0 2219500 -199.94553 -199.94553 -6.4713742e-09 -1.5968401e-08 1.1066286e-09 -4.5523506e-09 -199.94553 0 2219600 -199.94553 -199.94553 7.029433e-09 6.3610793e-10 1.5177537e-08 5.2746544e-09 -199.94553 0 2219700 -199.94553 -199.94553 8.178532e-09 4.8460019e-09 2.60785e-09 1.7081744e-08 -199.94553 0 2219778 -199.94553 -199.94553 5.3843157e-10 -9.8613848e-09 -6.6244291e-09 1.8101109e-08 -199.94553 0 Loop time of 13.3074 on 1 procs for 1263 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -199.945448846 -199.945532048 -199.945532048 Force two-norm initial, final = 0.110912 8.84357e-11 Force max component initial, final = 0.0999153 7.34881e-11 Final line search alpha, max atom move = 1 7.34881e-11 Iterations, force evaluations = 1263 2526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.359 | 12.359 | 12.359 | 0.0 | 92.87 Neigh | 0.17036 | 0.17036 | 0.17036 | 0.0 | 1.28 Comm | 0.21377 | 0.21377 | 0.21377 | 0.0 | 1.61 Output | 0.00075269 | 0.00075269 | 0.00075269 | 0.0 | 0.01 Modify | 0.0025661 | 0.0025661 | 0.0025661 | 0.0 | 0.02 Other | | 0.561 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74606 ave 74606 max 74606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74606 Ave neighs/atom = 643.155 Neighbor list builds = 54 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2219778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2219778 -199.96998 -199.96998 -8.8699609 20.441402 2.9039173 -49.955202 -199.96998 0 2219800 -199.97022 -199.97022 -0.86732029 -4.0470061 3.1534689 -1.7084237 -199.97022 0 2219900 -199.97028 -199.97028 -0.73637362 -0.059256369 -2.0656732 -0.084191288 -199.97028 0 2220000 -199.97029 -199.97029 -0.10007145 -0.03895816 -0.13216224 -0.12909395 -199.97029 0 2220100 -199.97029 -199.97029 0.012095501 -0.0078445962 0.029867898 0.014263202 -199.97029 0 2220200 -199.97029 -199.97029 0.071371098 0.19705869 0.10052073 -0.083466134 -199.97029 0 2220300 -199.97029 -199.97029 -0.014296361 -0.016976247 -0.0062004296 -0.019712407 -199.97029 0 2220400 -199.97029 -199.97029 -0.014873297 -0.013742887 -0.021604133 -0.0092728716 -199.97029 0 2220500 -199.97029 -199.97029 0.016140427 0.028506386 0.028692622 -0.0087777263 -199.97029 0 2220600 -199.97029 -199.97029 0.0082317664 0.011420976 0.010624203 0.0026501204 -199.97029 0 2220700 -199.97029 -199.97029 -0.0023625513 -0.0026643051 -0.0023458161 -0.0020775326 -199.97029 0 2220800 -199.97029 -199.97029 0.0025156937 0.0012068443 0.0012122045 0.0051280324 -199.97029 0 2220891 -199.97029 -199.97029 -7.4329696e-06 2.5330503e-06 -9.4059469e-06 -1.5426012e-05 -199.97029 0 Loop time of 12.0378 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 = -199.96997627 -199.970291892 -199.970291892 Force two-norm initial, final = 0.222562 2.59856e-07 Force max component initial, final = 0.202796 6.26261e-08 Final line search alpha, max atom move = 1 6.26261e-08 Iterations, force evaluations = 1113 2226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.955 | 10.955 | 10.955 | 0.0 | 91.00 Neigh | 0.4048 | 0.4048 | 0.4048 | 0.0 | 3.36 Comm | 0.21771 | 0.21771 | 0.21771 | 0.0 | 1.81 Output | 0.0006299 | 0.0006299 | 0.0006299 | 0.0 | 0.01 Modify | 0.0022442 | 0.0022442 | 0.0022442 | 0.0 | 0.02 Other | | 0.4575 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74650 ave 74650 max 74650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74650 Ave neighs/atom = 643.534 Neighbor list builds = 146 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 : 2220891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2220891 -200.0063 -200.0063 -12.516096 30.125972 4.9209427 -72.595202 -200.0063 0 2220900 -200.00684 -200.00684 -3.8670362 -3.0459241 -3.4027149 -5.1524695 -200.00684 0 2221000 -200.00696 -200.00696 -0.27304457 0.80827269 0.46894409 -2.0963505 -200.00696 0 2221100 -200.00697 -200.00697 0.27518614 0.52611131 0.48580942 -0.1863623 -200.00697 0 2221200 -200.00697 -200.00697 -0.88818683 -0.25043 -1.116308 -1.2978225 -200.00697 0 2221300 -200.00698 -200.00698 -0.17806733 -0.050986381 0.1296119 -0.6128275 -200.00698 0 2221400 -200.00698 -200.00698 0.08513207 0.039696091 -0.010165617 0.22586574 -200.00698 0 2221500 -200.00698 -200.00698 -0.13742631 -0.1059815 -0.15726592 -0.1490315 -200.00698 0 2221600 -200.00698 -200.00698 -0.0027023968 0.032747281 -0.08777649 0.046922019 -200.00698 0 2221700 -200.00698 -200.00698 0.00013089643 -0.0092730384 0.0044724331 0.0051932946 -200.00698 0 2221800 -200.00698 -200.00698 -0.00061375232 -0.00016879584 -0.00020685521 -0.0014656059 -200.00698 0 2221900 -200.00698 -200.00698 0.00017260171 0.00028306434 7.1394371e-06 0.00022760137 -200.00698 0 2222000 -200.00698 -200.00698 1.5776557e-06 -3.4017643e-05 -3.3973806e-05 7.2724416e-05 -200.00698 0 2222034 -200.00698 -200.00698 -5.0247895e-08 -5.0412717e-08 -4.6858184e-08 -5.3472785e-08 -200.00698 0 Loop time of 12.1213 on 1 procs for 1143 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.006301187 -200.006980514 -200.006980514 Force two-norm initial, final = 0.32425 1.00054e-09 Force max component initial, final = 0.294675 2.37494e-10 Final line search alpha, max atom move = 0.5 1.18747e-10 Iterations, force evaluations = 1143 2286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.143 | 11.143 | 11.143 | 0.0 | 91.93 Neigh | 0.28312 | 0.28312 | 0.28312 | 0.0 | 2.34 Comm | 0.17947 | 0.17947 | 0.17947 | 0.0 | 1.48 Output | 0.00066853 | 0.00066853 | 0.00066853 | 0.0 | 0.01 Modify | 0.00229 | 0.00229 | 0.00229 | 0.0 | 0.02 Other | | 0.5132 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74694 ave 74694 max 74694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74694 Ave neighs/atom = 643.914 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 : 2222034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2222034 -200.05379 -200.05379 -16.276612 38.305533 6.7779322 -93.913301 -200.05379 0 2222100 -200.05487 -200.05487 -1.2573207 -4.4479592 -1.2635995 1.9395965 -200.05487 0 2222200 -200.05493 -200.05493 4.1840501 1.3056549 5.4927657 5.7537296 -200.05493 0 2222300 -200.05494 -200.05494 -1.0983436 0.20953131 -2.2886037 -1.2159584 -200.05494 0 2222400 -200.05494 -200.05494 -0.029841692 -0.026604898 -0.43136379 0.36844361 -200.05494 0 2222500 -200.05494 -200.05494 -0.051761894 0.0087950493 -0.094880947 -0.069199785 -200.05494 0 2222600 -200.05494 -200.05494 0.072987673 -0.021981578 -0.0082612807 0.24920588 -200.05494 0 2222700 -200.05494 -200.05494 -0.0034084658 0.00036827007 -0.0061620155 -0.0044316518 -200.05494 0 2222800 -200.05494 -200.05494 -0.00033435917 -0.00031931269 -0.00038201628 -0.00030174852 -200.05494 0 2222900 -200.05494 -200.05494 8.5686508e-09 2.866536e-07 -1.9768484e-07 -6.3262809e-08 -200.05494 0 2222906 -200.05494 -200.05494 -5.2741752e-07 -2.1831189e-06 1.4622465e-06 -8.6138011e-07 -200.05494 0 Loop time of 9.57287 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 = -200.053791313 -200.05494055 -200.05494055 Force two-norm initial, final = 0.418508 1.13012e-08 Force max component initial, final = 0.381154 8.85719e-09 Final line search alpha, max atom move = 1 8.85719e-09 Iterations, force evaluations = 872 1743 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.619 | 8.619 | 8.619 | 0.0 | 90.04 Neigh | 0.43946 | 0.43946 | 0.43946 | 0.0 | 4.59 Comm | 0.18782 | 0.18782 | 0.18782 | 0.0 | 1.96 Output | 0.00052381 | 0.00052381 | 0.00052381 | 0.0 | 0.01 Modify | 0.0018132 | 0.0018132 | 0.0018132 | 0.0 | 0.02 Other | | 0.3242 | | | 3.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74754 ave 74754 max 74754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74754 Ave neighs/atom = 644.431 Neighbor list builds = 178 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 : 2222906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2222906 -200.11147 -200.11147 -19.828122 44.445523 9.0495403 -112.97943 -200.11147 0 2223000 -200.11311 -200.11311 1.062188 0.80614852 1.0680863 1.3123293 -200.11311 0 2223100 -200.11316 -200.11316 -0.38485251 -0.26119976 -0.21123839 -0.68211939 -200.11316 0 2223200 -200.11316 -200.11316 -0.10495812 -0.045472025 -0.14043397 -0.12896836 -200.11316 0 2223300 -200.11316 -200.11316 -0.0010968769 0.0079833882 0.017908268 -0.029182287 -200.11316 0 2223400 -200.11316 -200.11316 0.040223968 0.13565416 0.044875326 -0.059857581 -200.11316 0 2223500 -200.11316 -200.11316 -0.022554206 -0.021419826 -0.021820738 -0.024422055 -200.11316 0 2223600 -200.11316 -200.11316 -0.0029904555 0.00084545892 0.0012463841 -0.01106321 -200.11316 0 2223700 -200.11316 -200.11316 -0.00067894737 0.0084723435 0.0068014325 -0.017310618 -200.11316 0 2223800 -200.11316 -200.11316 -0.00024132137 0.00019199798 -0.00048061263 -0.00043534947 -200.11316 0 2223900 -200.11316 -200.11316 0.00016006664 0.00051437402 5.3308762e-05 -8.7482864e-05 -200.11316 0 2224000 -200.11316 -200.11316 3.713871e-08 -2.304857e-05 2.1310805e-05 1.8491814e-06 -200.11316 0 2224100 -200.11316 -200.11316 1.4004599e-08 2.5066377e-09 1.3037669e-08 2.646949e-08 -200.11316 0 2224173 -200.11316 -200.11316 -7.8699855e-09 -1.0332535e-09 -1.6987221e-08 -5.5894815e-09 -200.11316 0 Loop time of 13.4882 on 1 procs for 1267 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.11147183 -200.113160294 -200.113160294 Force two-norm initial, final = 0.501211 7.43722e-11 Force max component initial, final = 0.458448 6.89196e-11 Final line search alpha, max atom move = 1 6.89196e-11 Iterations, force evaluations = 1267 2534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.435 | 12.435 | 12.435 | 0.0 | 92.19 Neigh | 0.31126 | 0.31126 | 0.31126 | 0.0 | 2.31 Comm | 0.24258 | 0.24258 | 0.24258 | 0.0 | 1.80 Output | 0.008909 | 0.008909 | 0.008909 | 0.0 | 0.07 Modify | 0.0026317 | 0.0026317 | 0.0026317 | 0.0 | 0.02 Other | | 0.4881 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74802 ave 74802 max 74802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74802 Ave neighs/atom = 644.845 Neighbor list builds = 120 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 : 2224173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2224173 -200.17802 -200.17802 -22.657657 48.412028 11.877947 -128.26295 -200.17802 0 2224200 -200.18002 -200.18002 7.9952251 12.442264 -2.8957871 14.439198 -200.18002 0 2224300 -200.1802 -200.1802 1.3593565 0.056781104 1.2906046 2.7306837 -200.1802 0 2224400 -200.18024 -200.18024 1.1781045 1.8038443 1.088724 0.64174513 -200.18024 0 2224500 -200.18024 -200.18024 1.0029979 1.0024392 0.89180785 1.1147467 -200.18024 0 2224600 -200.18025 -200.18025 -0.65624825 -0.47486945 -0.43398718 -1.0598881 -200.18025 0 2224700 -200.18025 -200.18025 -0.15523578 -0.24714895 -0.11181381 -0.10674459 -200.18025 0 2224800 -200.18025 -200.18025 0.069966826 0.18668031 0.045094077 -0.021873906 -200.18025 0 2224900 -200.18025 -200.18025 -0.013305282 -0.016707478 -0.039474138 0.01626577 -200.18025 0 2225000 -200.18025 -200.18025 0.036129189 0.016054871 -0.021200966 0.11353366 -200.18025 0 2225100 -200.18025 -200.18025 0.0099135819 0.041457543 -0.032561913 0.020845117 -200.18025 0 2225200 -200.18025 -200.18025 -0.00087301734 0.0016676251 -0.00452008 0.00023340291 -200.18025 0 2225300 -200.18025 -200.18025 7.4818915e-06 0.00013127584 -0.00015337145 4.454128e-05 -200.18025 0 2225380 -200.18025 -200.18025 -5.2517494e-09 -9.9823049e-09 -6.2636485e-09 4.9070537e-10 -200.18025 0 Loop time of 13.3582 on 1 procs for 1207 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.178017311 -200.180249906 -200.180249906 Force two-norm initial, final = 0.566579 1.10748e-09 Force max component initial, final = 0.520348 2.85547e-10 Final line search alpha, max atom move = 0.5 1.42774e-10 Iterations, force evaluations = 1207 2414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.772 | 11.772 | 11.772 | 0.0 | 88.12 Neigh | 0.77355 | 0.77355 | 0.77355 | 0.0 | 5.79 Comm | 0.26769 | 0.26769 | 0.26769 | 0.0 | 2.00 Output | 0.00071502 | 0.00071502 | 0.00071502 | 0.0 | 0.01 Modify | 0.0024662 | 0.0024662 | 0.0024662 | 0.0 | 0.02 Other | | 0.5421 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9374 ave 9374 max 9374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74854 ave 74854 max 74854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74854 Ave neighs/atom = 645.293 Neighbor list builds = 272 Dangerous builds = 186 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2225380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2225380 -200.25162 -200.25162 -24.512307 49.930307 15.64777 -139.115 -200.25162 0 2225400 -200.2539 -200.2539 1.889132 0.57705393 1.0322004 4.0581416 -200.2539 0 2225500 -200.25425 -200.25425 2.6908429 15.052274 -2.190414 -4.7893311 -200.25425 0 2225600 -200.25433 -200.25433 0.070265708 0.051915376 0.088374249 0.070507499 -200.25433 0 2225700 -200.25433 -200.25433 -0.23741673 -0.21562009 0.092350886 -0.58898098 -200.25433 0 2225800 -200.25433 -200.25433 -0.015648014 -0.0051277007 -0.030545878 -0.011270464 -200.25433 0 2225900 -200.25433 -200.25433 -0.0093316781 -0.0092772896 -0.011092125 -0.0076256194 -200.25433 0 2226000 -200.25433 -200.25433 0.0013280738 0.0010093639 0.0032898147 -0.00031495714 -200.25433 0 2226028 -200.25433 -200.25433 -0.00019155114 -0.0013032485 -0.00019582903 0.00092442405 -200.25433 0 Loop time of 7.18201 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 = -200.251622908 -200.254330893 -200.254330893 Force two-norm initial, final = 0.612049 7.03643e-06 Force max component initial, final = 0.564228 5.28295e-06 Final line search alpha, max atom move = 1 5.28295e-06 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3254 | 6.3254 | 6.3254 | 0.0 | 88.07 Neigh | 0.44623 | 0.44623 | 0.44623 | 0.0 | 6.21 Comm | 0.1206 | 0.1206 | 0.1206 | 0.0 | 1.68 Output | 0.00040412 | 0.00040412 | 0.00040412 | 0.0 | 0.01 Modify | 0.0013013 | 0.0013013 | 0.0013013 | 0.0 | 0.02 Other | | 0.2881 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74962 ave 74962 max 74962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74962 Ave neighs/atom = 646.224 Neighbor list builds = 148 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2226028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2226028 -200.32991 -200.32991 -25.797567 48.158082 19.903137 -145.45392 -200.32991 0 2226100 -200.33286 -200.33286 2.2310691 1.1549749 3.3764286 2.1618037 -200.33286 0 2226200 -200.33295 -200.33295 0.95641624 1.8830214 -0.14238313 1.1286105 -200.33295 0 2226300 -200.33296 -200.33296 -0.14659139 -0.2657101 -0.00024095313 -0.17382312 -200.33296 0 2226400 -200.33296 -200.33296 0.04541073 0.027389545 0.0703346 0.038508044 -200.33296 0 2226500 -200.33296 -200.33296 0.023691094 0.018346798 0.012637207 0.040089277 -200.33296 0 2226600 -200.33296 -200.33296 -0.0029170329 0.00079386385 -0.0038054442 -0.0057395184 -200.33296 0 2226682 -200.33296 -200.33296 0.0008181862 0.0022433491 0.00059323139 -0.00038202189 -200.33296 0 Loop time of 7.14891 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 = -200.329911669 -200.332958591 -200.332958591 Force two-norm initial, final = 0.636331 1.33542e-05 Force max component initial, final = 0.589776 9.09116e-06 Final line search alpha, max atom move = 1 9.09116e-06 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3309 | 6.3309 | 6.3309 | 0.0 | 88.56 Neigh | 0.42605 | 0.42605 | 0.42605 | 0.0 | 5.96 Comm | 0.12702 | 0.12702 | 0.12702 | 0.0 | 1.78 Output | 0.00034666 | 0.00034666 | 0.00034666 | 0.0 | 0.00 Modify | 0.0013275 | 0.0013275 | 0.0013275 | 0.0 | 0.02 Other | | 0.2632 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9353 ave 9353 max 9353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74982 ave 74982 max 74982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74982 Ave neighs/atom = 646.397 Neighbor list builds = 140 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2226682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2226682 -200.4099 -200.4099 -26.2872 42.63146 24.604109 -146.09717 -200.4099 0 2226700 -200.41224 -200.41224 28.671147 42.113431 12.575698 31.324311 -200.41224 0 2226800 -200.41298 -200.41298 -0.76690181 0.52793964 -0.4573699 -2.3712752 -200.41298 0 2226900 -200.41305 -200.41305 -0.024383766 -0.047743526 -0.45072256 0.42531479 -200.41305 0 2227000 -200.41307 -200.41307 0.029056104 0.42025464 -0.14077863 -0.19230769 -200.41307 0 2227100 -200.41307 -200.41307 0.092975199 0.0026282963 0.14532185 0.13097545 -200.41307 0 2227200 -200.41307 -200.41307 -0.0060690438 -0.047099593 0.058283908 -0.029391446 -200.41307 0 2227300 -200.41307 -200.41307 0.002345745 0.0026611686 0.00010035879 0.0042757075 -200.41307 0 2227400 -200.41307 -200.41307 0.00073468966 -0.0017362041 0.003476385 0.00046388805 -200.41307 0 2227496 -200.41307 -200.41307 -7.4580053e-07 1.203196e-06 -6.4844542e-06 3.0438566e-06 -200.41307 0 Loop time of 8.9221 on 1 procs for 814 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.409902551 -200.41306948 -200.41306948 Force two-norm initial, final = 0.635048 1.70812e-07 Force max component initial, final = 0.592218 4.80128e-08 Final line search alpha, max atom move = 0.5 2.40064e-08 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9719 | 7.9719 | 7.9719 | 0.0 | 89.35 Neigh | 0.48551 | 0.48551 | 0.48551 | 0.0 | 5.44 Comm | 0.17876 | 0.17876 | 0.17876 | 0.0 | 2.00 Output | 0.00048804 | 0.00048804 | 0.00048804 | 0.0 | 0.01 Modify | 0.0016503 | 0.0016503 | 0.0016503 | 0.0 | 0.02 Other | | 0.2838 | | | 3.18 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: 74834 ave 74834 max 74834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74834 Ave neighs/atom = 645.121 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 : 2227496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2227496 -200.48805 -200.48805 -25.083749 33.726319 30.433349 -139.41091 -200.48805 0 2227500 -200.48982 -200.48982 52.823645 1.434232 95.288608 61.748094 -200.48982 0 2227600 -200.49099 -200.49099 -7.9091047 -18.650084 -6.4600533 1.3828231 -200.49099 0 2227700 -200.49104 -200.49104 0.13914503 0.16102646 0.18319381 0.073214833 -200.49104 0 2227800 -200.49105 -200.49105 0.13728733 0.091941932 0.093714273 0.22620579 -200.49105 0 2227900 -200.49105 -200.49105 -0.039601112 -0.21077772 -0.14058568 0.23256006 -200.49105 0 2228000 -200.49105 -200.49105 -0.013525079 -0.013440816 -0.035928147 0.0087937256 -200.49105 0 2228100 -200.49105 -200.49105 -0.010153204 -0.022419483 0.032514728 -0.040554859 -200.49105 0 2228200 -200.49105 -200.49105 0.0090903877 0.026591453 -0.018347889 0.019027599 -200.49105 0 2228263 -200.49105 -200.49105 -6.1063836e-06 -0.0038915593 0.0032366623 0.0006365778 -200.49105 0 Loop time of 8.3043 on 1 procs for 767 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.488050776 -200.491046489 -200.491046489 Force two-norm initial, final = 0.604177 2.117e-05 Force max component initial, final = 0.564957 1.57628e-05 Final line search alpha, max atom move = 1 1.57628e-05 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.496 | 7.496 | 7.496 | 0.0 | 90.27 Neigh | 0.28114 | 0.28114 | 0.28114 | 0.0 | 3.39 Comm | 0.17167 | 0.17167 | 0.17167 | 0.0 | 2.07 Output | 0.00043893 | 0.00043893 | 0.00043893 | 0.0 | 0.01 Modify | 0.0015938 | 0.0015938 | 0.0015938 | 0.0 | 0.02 Other | | 0.3534 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74874 ave 74874 max 74874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74874 Ave neighs/atom = 645.466 Neighbor list builds = 104 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 : 2228263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2228263 -200.56036 -200.56036 -23.194748 21.150722 36.290951 -127.02592 -200.56036 0 2228300 -200.56258 -200.56258 -8.2169557 0.41556809 -14.838834 -10.227601 -200.56258 0 2228400 -200.5629 -200.5629 -2.9277145 0.074124391 -6.5863389 -2.2709291 -200.5629 0 2228500 -200.56292 -200.56292 -1.0268175 -0.94014522 -1.3396669 -0.80064051 -200.56292 0 2228600 -200.56292 -200.56292 -0.41983095 -0.31517356 -0.44641871 -0.49790059 -200.56292 0 2228700 -200.56292 -200.56292 -0.0023937553 -0.0052300138 -0.010278795 0.0083275429 -200.56292 0 2228800 -200.56292 -200.56292 -0.0045525653 -0.0083358903 0.0013278647 -0.0066496703 -200.56292 0 2228900 -200.56292 -200.56292 -3.3577853e-05 -2.4226353e-05 -2.9361357e-05 -4.7145848e-05 -200.56292 0 2229000 -200.56292 -200.56292 -4.3131675e-06 -5.1476973e-06 -5.2648613e-06 -2.526944e-06 -200.56292 0 2229100 -200.56292 -200.56292 2.0269673e-08 3.8806006e-08 -3.3460831e-08 5.5463842e-08 -200.56292 0 2229199 -200.56292 -200.56292 4.6553237e-09 -5.1466626e-09 1.5890682e-08 3.2219514e-09 -200.56292 0 Loop time of 10.147 on 1 procs for 936 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.560364397 -200.562922599 -200.562922599 Force two-norm initial, final = 0.551293 6.90935e-11 Force max component initial, final = 0.514636 6.43581e-11 Final line search alpha, max atom move = 1 6.43581e-11 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.139 | 9.139 | 9.139 | 0.0 | 90.07 Neigh | 0.43489 | 0.43489 | 0.43489 | 0.0 | 4.29 Comm | 0.18277 | 0.18277 | 0.18277 | 0.0 | 1.80 Output | 0.00052238 | 0.00052238 | 0.00052238 | 0.0 | 0.01 Modify | 0.0019214 | 0.0019214 | 0.0019214 | 0.0 | 0.02 Other | | 0.3879 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74906 ave 74906 max 74906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74906 Ave neighs/atom = 645.741 Neighbor list builds = 148 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 : 2229199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2229199 -200.62287 -200.62287 -19.910731 5.8026124 42.896396 -108.4312 -200.62287 0 2229200 -200.62299 -200.62299 12.890139 9.0045288 17.904376 11.761511 -200.62299 0 2229300 -200.62466 -200.62466 -0.36988365 4.1426009 0.012840624 -5.2650924 -200.62466 0 2229400 -200.62474 -200.62474 -0.51693152 -0.4498712 -4.6920295 3.5911061 -200.62474 0 2229500 -200.62477 -200.62477 0.21898691 -0.45467435 -0.54714146 1.6587765 -200.62477 0 2229600 -200.62478 -200.62478 0.083450665 0.057958981 0.136104 0.056289013 -200.62478 0 2229700 -200.62478 -200.62478 -0.093785765 -0.19033457 -0.14155683 0.050534101 -200.62478 0 2229800 -200.62478 -200.62478 0.09404273 0.16108657 0.21058229 -0.089540666 -200.62478 0 2229900 -200.62478 -200.62478 0.0034900405 0.0022064998 -0.011514572 0.019778194 -200.62478 0 2230000 -200.62478 -200.62478 0.0034616845 0.0030219809 0.0027228723 0.0046402004 -200.62478 0 2230100 -200.62478 -200.62478 0.0011099464 -0.00042880093 0.0015808241 0.002177816 -200.62478 0 2230200 -200.62478 -200.62478 9.5544577e-06 -2.4091144e-05 8.3410209e-05 -3.0655692e-05 -200.62478 0 2230261 -200.62478 -200.62478 -1.1072393e-08 6.5245552e-06 -8.3304958e-06 1.7727234e-06 -200.62478 0 Loop time of 12.1979 on 1 procs for 1062 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.622865389 -200.624778619 -200.624778619 Force two-norm initial, final = 0.480758 1.16643e-07 Force max component initial, final = 0.439202 3.37303e-08 Final line search alpha, max atom move = 0.5 1.68652e-08 Iterations, force evaluations = 1062 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.363 | 10.363 | 10.363 | 0.0 | 84.96 Neigh | 1.1942 | 1.1942 | 1.1942 | 0.0 | 9.79 Comm | 0.23489 | 0.23489 | 0.23489 | 0.0 | 1.93 Output | 0.00061417 | 0.00061417 | 0.00061417 | 0.0 | 0.01 Modify | 0.0021601 | 0.0021601 | 0.0021601 | 0.0 | 0.02 Other | | 0.4032 | | | 3.31 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: 74934 ave 74934 max 74934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74934 Ave neighs/atom = 645.983 Neighbor list builds = 382 Dangerous builds = 280 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2230261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2230261 -200.67211 -200.67211 -15.565396 -11.543898 49.23428 -84.386571 -200.67211 0 2230300 -200.67324 -200.67324 14.828176 21.562192 8.4180941 14.50424 -200.67324 0 2230400 -200.67331 -200.67331 0.53407086 0.80202269 0.33555871 0.46463117 -200.67331 0 2230500 -200.67331 -200.67331 0.027420339 0.23100026 0.083453533 -0.23219278 -200.67331 0 2230600 -200.67331 -200.67331 0.001461048 0.073269271 -0.04069467 -0.028191457 -200.67331 0 2230696 -200.67331 -200.67331 -0.0011408033 -0.00033789338 -0.001885696 -0.0011988207 -200.67331 0 Loop time of 4.68769 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 = -200.672109454 -200.673314243 -200.673314243 Force two-norm initial, final = 0.404187 1.02467e-05 Force max component initial, final = 0.341746 7.63361e-06 Final line search alpha, max atom move = 1 7.63361e-06 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2103 | 4.2103 | 4.2103 | 0.0 | 89.82 Neigh | 0.18783 | 0.18783 | 0.18783 | 0.0 | 4.01 Comm | 0.093987 | 0.093987 | 0.093987 | 0.0 | 2.00 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.01 Modify | 0.00088167 | 0.00088167 | 0.00088167 | 0.0 | 0.02 Other | | 0.1944 | | | 4.15 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: 74966 ave 74966 max 74966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74966 Ave neighs/atom = 646.259 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 : 2230696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2230696 -200.70584 -200.70584 -10.628651 -28.945 54.283144 -57.224097 -200.70584 0 2230700 -200.70608 -200.70608 34.823255 -9.0781894 60.532855 53.015101 -200.70608 0 2230800 -200.70644 -200.70644 -0.53984899 -0.89961096 -0.49293086 -0.22700516 -200.70644 0 2230900 -200.70644 -200.70644 0.16744499 0.027966979 0.067431645 0.40693635 -200.70644 0 2231000 -200.70644 -200.70644 -0.042982954 -0.3193331 0.0039370452 0.1864472 -200.70644 0 2231100 -200.70644 -200.70644 -0.05085756 -0.11310189 -0.015012464 -0.024458332 -200.70644 0 2231200 -200.70644 -200.70644 -0.01384081 -0.058470873 0.035852609 -0.018904165 -200.70644 0 2231300 -200.70644 -200.70644 0.053312951 0.042435694 0.050094451 0.067408707 -200.70644 0 2231400 -200.70644 -200.70644 0.00086117771 -0.021732186 -0.017346293 0.041662011 -200.70644 0 2231500 -200.70644 -200.70644 -4.577864e-05 0.00032337952 -0.0010243492 0.00056363373 -200.70644 0 2231600 -200.70644 -200.70644 -3.1746665e-07 -3.0533435e-06 -5.2073137e-06 7.3082572e-06 -200.70644 0 2231700 -200.70644 -200.70644 -9.1044148e-09 -8.4965124e-09 -5.1515145e-09 -1.3665218e-08 -200.70644 0 2231800 -200.70644 -200.70644 1.5651224e-09 -1.8209426e-09 1.3002712e-08 -6.4864017e-09 -200.70644 0 2231900 -200.70644 -200.70644 2.6734761e-09 2.8559948e-09 4.5573119e-09 6.0712169e-10 -200.70644 0 2232000 -200.70644 -200.70644 -4.0559744e-10 6.5205996e-10 -6.3352906e-10 -1.2353232e-09 -200.70644 0 2232035 -200.70644 -200.70644 -1.8596458e-11 -4.0365277e-10 5.7113336e-10 -2.2326996e-10 -200.70644 0 Loop time of 14.02 on 1 procs for 1339 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.705839046 -200.706439878 -200.706439878 Force two-norm initial, final = 0.343415 3.51303e-12 Force max component initial, final = 0.231712 2.31169e-12 Final line search alpha, max atom move = 1 2.31169e-12 Iterations, force evaluations = 1339 2678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.124 | 13.124 | 13.124 | 0.0 | 93.61 Neigh | 0.14863 | 0.14863 | 0.14863 | 0.0 | 1.06 Comm | 0.2545 | 0.2545 | 0.2545 | 0.0 | 1.82 Output | 0.00082588 | 0.00082588 | 0.00082588 | 0.0 | 0.01 Modify | 0.0028381 | 0.0028381 | 0.0028381 | 0.0 | 0.02 Other | | 0.4891 | | | 3.49 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: 74942 ave 74942 max 74942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74942 Ave neighs/atom = 646.052 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 : 2232035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2232035 -200.72349 -200.72349 -5.0838535 -44.26139 58.012625 -29.002795 -200.72349 0 2232100 -200.72371 -200.72371 -0.51134608 -0.16378836 -0.84687436 -0.52337552 -200.72371 0 2232200 -200.72371 -200.72371 -0.25648725 -0.54013579 0.092210276 -0.32153625 -200.72371 0 2232300 -200.72371 -200.72371 0.068181011 0.076181895 0.078573946 0.049787191 -200.72371 0 2232400 -200.72371 -200.72371 0.028902801 0.011173341 -0.030259478 0.10579454 -200.72371 0 2232500 -200.72371 -200.72371 4.6077466e-05 6.3866569e-05 3.6016737e-05 3.8349091e-05 -200.72371 0 2232600 -200.72371 -200.72371 -1.2801797e-08 3.2229243e-06 -3.3033564e-06 4.2026752e-08 -200.72371 0 2232631 -200.72371 -200.72371 -2.7284834e-09 -4.7557152e-10 -1.277906e-07 1.2008072e-07 -200.72371 0 Loop time of 6.32872 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 = -200.723491665 -200.723714044 -200.723714044 Force two-norm initial, final = 0.3189 7.93677e-10 Force max component initial, final = 0.234883 5.17194e-10 Final line search alpha, max atom move = 1 5.17194e-10 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.758 | 5.758 | 5.758 | 0.0 | 90.98 Neigh | 0.1945 | 0.1945 | 0.1945 | 0.0 | 3.07 Comm | 0.10228 | 0.10228 | 0.10228 | 0.0 | 1.62 Output | 0.00034976 | 0.00034976 | 0.00034976 | 0.0 | 0.01 Modify | 0.0012295 | 0.0012295 | 0.0012295 | 0.0 | 0.02 Other | | 0.2724 | | | 4.30 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: 74838 ave 74838 max 74838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74838 Ave neighs/atom = 645.155 Neighbor list builds = 55 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2232631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2232631 -200.72631 -200.72631 -0.69864405 -57.4229 59.572412 -4.2454444 -200.72631 0 2232700 -200.7264 -200.7264 0.27340221 0.2428983 0.92089009 -0.34358176 -200.7264 0 2232800 -200.7264 -200.7264 0.0038998686 0.12183702 0.089828395 -0.19996581 -200.7264 0 2232900 -200.7264 -200.7264 0.017432901 0.041703511 0.16131412 -0.15071892 -200.7264 0 2233000 -200.7264 -200.7264 -0.059150009 -0.040088292 -0.04781738 -0.089544356 -200.7264 0 2233100 -200.7264 -200.7264 0.041546846 0.019614873 0.035082226 0.069943439 -200.7264 0 2233200 -200.7264 -200.7264 0.011893351 -0.0054084228 -0.012608457 0.053696932 -200.7264 0 2233246 -200.7264 -200.7264 -0.022977872 -0.021962421 -0.027105791 -0.019865402 -200.7264 0 Loop time of 6.3939 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 = -200.726305105 -200.726402807 -200.726402807 Force two-norm initial, final = 0.335497 0.000169161 Force max component initial, final = 0.241188 0.0001097 Final line search alpha, max atom move = 1 0.0001097 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9695 | 5.9695 | 5.9695 | 0.0 | 93.36 Neigh | 0.079909 | 0.079909 | 0.079909 | 0.0 | 1.25 Comm | 0.12333 | 0.12333 | 0.12333 | 0.0 | 1.93 Output | 0.00034285 | 0.00034285 | 0.00034285 | 0.0 | 0.01 Modify | 0.0012565 | 0.0012565 | 0.0012565 | 0.0 | 0.02 Other | | 0.2196 | | | 3.43 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: 74822 ave 74822 max 74822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74822 Ave neighs/atom = 645.017 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 : 2233246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2233246 -200.71705 -200.71705 2.9501965 -65.978731 58.806055 16.023266 -200.71705 0 2233300 -200.71719 -200.71719 0.2317621 0.49084532 -0.10717863 0.31161959 -200.71719 0 2233400 -200.71719 -200.71719 -0.19270305 -0.17878191 -0.57189669 0.17256945 -200.71719 0 2233500 -200.71719 -200.71719 0.024642112 -0.045019493 0.091035712 0.027910116 -200.71719 0 2233600 -200.71719 -200.71719 -0.015068584 -0.024200585 -0.016401634 -0.0046035343 -200.71719 0 2233700 -200.71719 -200.71719 0.00071137161 0.00094400742 0.0023313213 -0.0011412139 -200.71719 0 2233800 -200.71719 -200.71719 -7.7576805e-05 0.00022846334 7.7620521e-05 -0.00053881428 -200.71719 0 2233900 -200.71719 -200.71719 -3.4118484e-05 -7.9858155e-05 -1.2835906e-05 -9.6613908e-06 -200.71719 0 2233964 -200.71719 -200.71719 -1.329087e-07 -8.5562669e-08 -1.6380776e-07 -1.4935567e-07 -200.71719 0 Loop time of 7.5186 on 1 procs for 718 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.717048038 -200.717194552 -200.717194552 Force two-norm initial, final = 0.363923 1.05173e-08 Force max component initial, final = 0.267123 2.68227e-09 Final line search alpha, max atom move = 0.5 1.34114e-09 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0399 | 7.0399 | 7.0399 | 0.0 | 93.63 Neigh | 0.065304 | 0.065304 | 0.065304 | 0.0 | 0.87 Comm | 0.12099 | 0.12099 | 0.12099 | 0.0 | 1.61 Output | 0.0004158 | 0.0004158 | 0.0004158 | 0.0 | 0.01 Modify | 0.0014937 | 0.0014937 | 0.0014937 | 0.0 | 0.02 Other | | 0.2905 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74422 ave 74422 max 74422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74422 Ave neighs/atom = 641.569 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 : 2233964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2233964 -200.7249 -200.7249 -2.2253747 0.57102682 5.9713811 -13.218532 -200.7249 0 2234000 -200.72493 -200.72493 0.86142466 0.89731636 1.0535716 0.63338603 -200.72493 0 2234100 -200.72493 -200.72493 -0.11780648 -0.0056918623 -0.30169818 -0.046029394 -200.72493 0 2234200 -200.72493 -200.72493 0.061533938 0.086145268 0.098568768 -0.00011222359 -200.72493 0 2234300 -200.72493 -200.72493 0.027282961 0.0034697231 0.065803651 0.012575508 -200.72493 0 2234400 -200.72493 -200.72493 -0.01720528 -0.036204022 -0.0072171369 -0.0081946815 -200.72493 0 2234500 -200.72493 -200.72493 -0.00086750453 -0.0010619386 -0.0010237087 -0.00051686628 -200.72493 0 2234530 -200.72493 -200.72493 0.00026329433 -2.1610948e-05 0.00032601782 0.00048547613 -200.72493 0 Loop time of 5.93559 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 = -200.724897622 -200.724928187 -200.724928187 Force two-norm initial, final = 0.0597783 3.19374e-06 Force max component initial, final = 0.0535178 1.96562e-06 Final line search alpha, max atom move = 1 1.96562e-06 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.575 | 5.575 | 5.575 | 0.0 | 93.92 Neigh | 0.049867 | 0.049867 | 0.049867 | 0.0 | 0.84 Comm | 0.086665 | 0.086665 | 0.086665 | 0.0 | 1.46 Output | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.01 Modify | 0.0093265 | 0.0093265 | 0.0093265 | 0.0 | 0.16 Other | | 0.2144 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74410 ave 74410 max 74410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74410 Ave neighs/atom = 641.466 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 : 2234530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2234530 -200.70821 -200.70821 4.9092809 -69.883393 56.380771 28.230466 -200.70821 0 2234600 -200.70844 -200.70844 -0.10941779 -0.70184058 1.0527898 -0.67920254 -200.70844 0 2234700 -200.70844 -200.70844 0.44385957 0.90897259 0.1121601 0.310446 -200.70844 0 2234800 -200.70844 -200.70844 -0.2631685 -0.0099618911 0.026044666 -0.80558827 -200.70844 0 2234900 -200.70844 -200.70844 -0.11066799 -0.73005105 -0.38824482 0.7862919 -200.70844 0 2235000 -200.70844 -200.70844 0.0024453004 0.0075762225 0.0038164144 -0.0040567356 -200.70844 0 2235100 -200.70844 -200.70844 0.0076646548 -0.013232894 0.0056052815 0.030621577 -200.70844 0 2235200 -200.70844 -200.70844 -0.00016606019 -2.6635295e-05 -0.00019095344 -0.00028059182 -200.70844 0 2235300 -200.70844 -200.70844 2.7205234e-05 8.712203e-06 3.5389905e-05 3.7513595e-05 -200.70844 0 2235400 -200.70844 -200.70844 2.7493802e-08 -1.1855692e-07 1.9898427e-07 2.054058e-09 -200.70844 0 2235500 -200.70844 -200.70844 7.4165599e-08 -7.6875478e-08 8.4383342e-08 2.1498893e-07 -200.70844 0 2235600 -200.70844 -200.70844 5.2825546e-10 4.5509986e-10 1.2037354e-10 1.009293e-09 -200.70844 0 2235627 -200.70844 -200.70844 1.8653782e-10 -2.0422502e-10 -6.620672e-12 7.7045914e-10 -200.70844 0 Loop time of 11.4586 on 1 procs for 1097 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.708206112 -200.708441447 -200.708441447 Force two-norm initial, final = 0.381812 3.42363e-12 Force max component initial, final = 0.282931 3.11906e-12 Final line search alpha, max atom move = 1 3.11906e-12 Iterations, force evaluations = 1097 2193 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.729 | 10.729 | 10.729 | 0.0 | 93.63 Neigh | 0.08141 | 0.08141 | 0.08141 | 0.0 | 0.71 Comm | 0.17684 | 0.17684 | 0.17684 | 0.0 | 1.54 Output | 0.0006454 | 0.0006454 | 0.0006454 | 0.0 | 0.01 Modify | 0.0022161 | 0.0022161 | 0.0022161 | 0.0 | 0.02 Other | | 0.4682 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74190 ave 74190 max 74190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74190 Ave neighs/atom = 639.569 Neighbor list builds = 32 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2235627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2235627 -200.68681 -200.68681 6.9968582 -67.086139 50.826129 37.250584 -200.68681 0 2235700 -200.68712 -200.68712 -0.35820845 -0.62708631 -0.39318377 -0.054355274 -200.68712 0 2235800 -200.68712 -200.68712 -0.26772848 -0.59612112 -0.26802878 0.060964452 -200.68712 0 2235900 -200.68713 -200.68713 -0.14014493 -0.30324951 0.052083643 -0.16926892 -200.68713 0 2236000 -200.68713 -200.68713 0.13250128 -0.05368187 0.314846 0.13633972 -200.68713 0 2236100 -200.68713 -200.68713 0.0026003224 -0.023655271 0.00037912044 0.031077118 -200.68713 0 2236200 -200.68713 -200.68713 -0.00048705072 -0.012047834 0.0024905216 0.0080961601 -200.68713 0 2236300 -200.68713 -200.68713 0.00019383933 0.0011490958 -0.0021021398 0.001534562 -200.68713 0 2236333 -200.68713 -200.68713 8.1002007e-06 -3.5378217e-05 -1.9194518e-06 6.1598271e-05 -200.68713 0 Loop time of 7.50499 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.686814003 -200.68712557 -200.68712557 Force two-norm initial, final = 0.373901 5.49945e-06 Force max component initial, final = 0.271617 1.11634e-06 Final line search alpha, max atom move = 0.5 5.58172e-07 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9812 | 6.9812 | 6.9812 | 0.0 | 93.02 Neigh | 0.11448 | 0.11448 | 0.11448 | 0.0 | 1.53 Comm | 0.096962 | 0.096962 | 0.096962 | 0.0 | 1.29 Output | 0.00043893 | 0.00043893 | 0.00043893 | 0.0 | 0.01 Modify | 0.0014415 | 0.0014415 | 0.0014415 | 0.0 | 0.02 Other | | 0.3105 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73954 ave 73954 max 73954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73954 Ave neighs/atom = 637.534 Neighbor list builds = 52 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2236333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2236333 -200.66422 -200.66422 7.4001252 -61.042556 43.713465 39.529467 -200.66422 0 2236400 -200.66453 -200.66453 -1.4384751 -1.1325574 -1.6796642 -1.5032036 -200.66453 0 2236500 -200.66454 -200.66454 0.44053477 0.66294144 -0.10300954 0.76167239 -200.66454 0 2236600 -200.66454 -200.66454 0.13271183 0.68526442 0.2506001 -0.53772903 -200.66454 0 2236700 -200.66454 -200.66454 0.068358179 0.013642853 0.14604849 0.045383188 -200.66454 0 2236800 -200.66454 -200.66454 -0.034659196 0.017301818 -0.060495961 -0.060783444 -200.66454 0 2236900 -200.66454 -200.66454 -0.023567336 -0.030142936 -0.016463412 -0.02409566 -200.66454 0 2237000 -200.66454 -200.66454 0.0041807854 0.0049356721 0.0020610877 0.0055455964 -200.66454 0 2237100 -200.66454 -200.66454 -2.9071419e-05 -5.6283685e-05 -4.7496326e-05 1.6565753e-05 -200.66454 0 2237200 -200.66454 -200.66454 -3.6409737e-07 -6.2596786e-07 7.5259036e-08 -5.4158328e-07 -200.66454 0 2237300 -200.66454 -200.66454 -4.9654823e-08 -5.015458e-08 -5.2846774e-08 -4.5963113e-08 -200.66454 0 2237400 -200.66454 -200.66454 -3.33128e-10 1.1608917e-08 1.9406133e-09 -1.4548914e-08 -200.66454 0 2237498 -200.66454 -200.66454 1.0574064e-09 -1.2912809e-10 4.9391134e-10 2.807436e-09 -200.66454 0 Loop time of 12.301 on 1 procs for 1165 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.664223613 -200.664542793 -200.664542793 Force two-norm initial, final = 0.345072 1.49693e-11 Force max component initial, final = 0.24716 1.13661e-11 Final line search alpha, max atom move = 1 1.13661e-11 Iterations, force evaluations = 1165 2330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.499 | 11.499 | 11.499 | 0.0 | 93.48 Neigh | 0.1484 | 0.1484 | 0.1484 | 0.0 | 1.21 Comm | 0.18689 | 0.18689 | 0.18689 | 0.0 | 1.52 Output | 0.00065804 | 0.00065804 | 0.00065804 | 0.0 | 0.01 Modify | 0.0024052 | 0.0024052 | 0.0024052 | 0.0 | 0.02 Other | | 0.4635 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73914 ave 73914 max 73914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73914 Ave neighs/atom = 637.19 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 : 2237498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2237498 -200.64351 -200.64351 6.5448461 -51.406734 35.101077 35.940196 -200.64351 0 2237500 -200.64357 -200.64357 2.9701894 5.3925328 3.5709377 -0.052902376 -200.64357 0 2237600 -200.64376 -200.64376 -1.0301161 -1.5927432 -1.3671587 -0.1304463 -200.64376 0 2237700 -200.64376 -200.64376 -0.35862204 -0.41272487 0.4038273 -1.0669685 -200.64376 0 2237800 -200.64376 -200.64376 0.54284496 0.69482238 0.73588335 0.19782914 -200.64376 0 2237900 -200.64376 -200.64376 0.067383114 0.085953128 0.090528818 0.025667398 -200.64376 0 2238000 -200.64376 -200.64376 0.057282798 0.12827726 0.057115535 -0.013544405 -200.64376 0 2238100 -200.64376 -200.64376 0.040099748 0.046996776 -0.0077370233 0.081039492 -200.64376 0 2238200 -200.64376 -200.64376 0.0014645473 -0.017813919 -0.019572656 0.041780216 -200.64376 0 2238300 -200.64376 -200.64376 0.017547447 0.021444051 0.028896128 0.0023021622 -200.64376 0 2238400 -200.64376 -200.64376 0.017288312 0.018281616 0.0067494534 0.026833868 -200.64376 0 2238466 -200.64376 -200.64376 -0.0031370337 -0.0013665282 0.00056867899 -0.008613252 -200.64376 0 Loop time of 10.2756 on 1 procs for 968 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.643512416 -200.643764955 -200.643764955 Force two-norm initial, final = 0.292554 5.28134e-05 Force max component initial, final = 0.208155 3.48736e-05 Final line search alpha, max atom move = 1 3.48736e-05 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5958 | 9.5958 | 9.5958 | 0.0 | 93.38 Neigh | 0.09364 | 0.09364 | 0.09364 | 0.0 | 0.91 Comm | 0.18167 | 0.18167 | 0.18167 | 0.0 | 1.77 Output | 0.0005672 | 0.0005672 | 0.0005672 | 0.0 | 0.01 Modify | 0.0019619 | 0.0019619 | 0.0019619 | 0.0 | 0.02 Other | | 0.402 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74118 ave 74118 max 74118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74118 Ave neighs/atom = 638.948 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 : 2238466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2238466 -200.62706 -200.62706 5.8351124 -38.028945 25.934698 29.599584 -200.62706 0 2238500 -200.62721 -200.62721 0.26397229 0.18157282 0.29922641 0.31111763 -200.62721 0 2238600 -200.62722 -200.62722 0.015495019 0.0013950322 0.11034084 -0.06525082 -200.62722 0 2238700 -200.62722 -200.62722 -0.0030604732 0.10562662 -0.075903458 -0.038904585 -200.62722 0 2238800 -200.62722 -200.62722 -0.030864053 -0.11821894 -0.047923334 0.073550117 -200.62722 0 2238900 -200.62722 -200.62722 0.072888389 -0.110466 0.31938154 0.0097496354 -200.62722 0 2239000 -200.62722 -200.62722 0.02067052 0.011675228 0.018329678 0.032006653 -200.62722 0 2239100 -200.62722 -200.62722 -0.00046374911 -0.0065345236 0.012298862 -0.0071555857 -200.62722 0 2239200 -200.62722 -200.62722 -0.0042386743 -0.003871191 -0.0055027526 -0.0033420792 -200.62722 0 2239300 -200.62722 -200.62722 0.0003794739 0.0010578232 0.0032960006 -0.0032154022 -200.62722 0 2239400 -200.62722 -200.62722 0.0014551367 0.0012423583 -7.8888207e-05 0.00320194 -200.62722 0 2239489 -200.62722 -200.62722 0.00016150759 0.00035445693 0.00049938222 -0.00036931639 -200.62722 0 Loop time of 10.8009 on 1 procs for 1023 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.627061994 -200.627220869 -200.627220869 Force two-norm initial, final = 0.222874 4.15224e-06 Force max component initial, final = 0.153995 2.02201e-06 Final line search alpha, max atom move = 1 2.02201e-06 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.143 | 10.143 | 10.143 | 0.0 | 93.91 Neigh | 0.09362 | 0.09362 | 0.09362 | 0.0 | 0.87 Comm | 0.14571 | 0.14571 | 0.14571 | 0.0 | 1.35 Output | 0.00056887 | 0.00056887 | 0.00056887 | 0.0 | 0.01 Modify | 0.0021126 | 0.0021126 | 0.0021126 | 0.0 | 0.02 Other | | 0.4157 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74114 ave 74114 max 74114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74114 Ave neighs/atom = 638.914 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 : 2239489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2239489 -200.61655 -200.61655 3.8034894 -23.348953 15.730457 19.028964 -200.61655 0 2239500 -200.61661 -200.61661 -0.9611795 -1.4951785 -0.47580762 -0.91255239 -200.61661 0 2239600 -200.61662 -200.61662 0.094444044 0.23829539 -0.004583656 0.049620402 -200.61662 0 2239700 -200.61662 -200.61662 -0.10874568 -0.10519651 -0.005633137 -0.21540739 -200.61662 0 2239800 -200.61662 -200.61662 0.05723461 0.0090102345 0.14510261 0.017590992 -200.61662 0 2239900 -200.61662 -200.61662 0.0046336306 0.011587346 0.002144854 0.00016869215 -200.61662 0 2240000 -200.61662 -200.61662 1.6005077e-05 2.9529367e-05 4.9439605e-05 -3.0953741e-05 -200.61662 0 2240100 -200.61662 -200.61662 0.00015276385 0.00020130375 3.538472e-05 0.00022160308 -200.61662 0 2240200 -200.61662 -200.61662 8.8318076e-05 9.3128692e-05 9.2109964e-05 7.9715571e-05 -200.61662 0 2240207 -200.61662 -200.61662 -1.0176051e-07 -3.6829566e-07 -2.3003883e-07 2.9305296e-07 -200.61662 0 Loop time of 7.55263 on 1 procs for 718 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.616554637 -200.616620762 -200.616620762 Force two-norm initial, final = 0.138463 4.85769e-08 Force max component initial, final = 0.0945541 1.00872e-08 Final line search alpha, max atom move = 0.5 5.04362e-09 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0172 | 7.0172 | 7.0172 | 0.0 | 92.91 Neigh | 0.073838 | 0.073838 | 0.073838 | 0.0 | 0.98 Comm | 0.15318 | 0.15318 | 0.15318 | 0.0 | 2.03 Output | 0.00047398 | 0.00047398 | 0.00047398 | 0.0 | 0.01 Modify | 0.0014715 | 0.0014715 | 0.0014715 | 0.0 | 0.02 Other | | 0.3065 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73902 ave 73902 max 73902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73902 Ave neighs/atom = 637.086 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2240207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2240207 -200.61297 -200.61297 1.0985589 -8.1138039 5.1423982 6.2670824 -200.61297 0 2240300 -200.61298 -200.61298 -0.078335992 -0.075912983 0.21861201 -0.37770701 -200.61298 0 2240400 -200.61298 -200.61298 -0.011716076 -0.029453109 0.013398249 -0.019093366 -200.61298 0 2240500 -200.61298 -200.61298 0.005402363 -0.026666056 -0.012365138 0.055238284 -200.61298 0 2240600 -200.61298 -200.61298 0.0046929383 0.0058349691 0.0071713739 0.0010724717 -200.61298 0 2240700 -200.61298 -200.61298 0.0030356283 0.0027105843 0.0014782582 0.0049180425 -200.61298 0 2240723 -200.61298 -200.61298 0.0035101756 5.4713431e-05 0.00043600981 0.010039803 -200.61298 0 Loop time of 5.39802 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 = -200.612970628 -200.612979961 -200.612979961 Force two-norm initial, final = 0.0468261 4.62118e-05 Force max component initial, final = 0.0328586 4.06578e-05 Final line search alpha, max atom move = 1 4.06578e-05 Iterations, force evaluations = 516 1031 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0928 | 5.0928 | 5.0928 | 0.0 | 94.35 Neigh | 0.015323 | 0.015323 | 0.015323 | 0.0 | 0.28 Comm | 0.087981 | 0.087981 | 0.087981 | 0.0 | 1.63 Output | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 0.01 Modify | 0.0010624 | 0.0010624 | 0.0010624 | 0.0 | 0.02 Other | | 0.2006 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73886 ave 73886 max 73886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73886 Ave neighs/atom = 636.948 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 : 2240723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2240723 -200.61663 -200.61663 -0.90706137 8.1202669 -5.4196245 -5.4218265 -200.61663 0 2240800 -200.61664 -200.61664 0.065408077 -0.011640184 0.028459918 0.1794045 -200.61664 0 2240900 -200.61664 -200.61664 0.19235996 0.15765177 0.31603318 0.10339493 -200.61664 0 2241000 -200.61664 -200.61664 0.15025397 0.14988759 0.20255561 0.098318715 -200.61664 0 2241100 -200.61664 -200.61664 -0.022596826 -0.038015963 -0.024689821 -0.0050846933 -200.61664 0 2241200 -200.61664 -200.61664 0.017118822 -0.004377456 0.023803195 0.031930726 -200.61664 0 2241300 -200.61664 -200.61664 0.00020520571 -0.00053960031 0.00011957714 0.0010356403 -200.61664 0 2241400 -200.61664 -200.61664 -0.0031707553 -0.0040973913 -0.0022784477 -0.0031364269 -200.61664 0 2241500 -200.61664 -200.61664 -0.00013752551 -0.00040481129 0.00066826567 -0.00067603091 -200.61664 0 2241600 -200.61664 -200.61664 1.112137e-06 -2.6735907e-07 -8.8153218e-08 3.6919232e-06 -200.61664 0 2241700 -200.61664 -200.61664 -1.9485544e-07 1.3754452e-07 2.6751286e-07 -9.8962369e-07 -200.61664 0 2241769 -200.61664 -200.61664 -1.0261505e-07 -2.3295197e-08 -1.5177162e-07 -1.3277834e-07 -200.61664 0 Loop time of 10.9554 on 1 procs for 1046 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.616633644 -200.61664246 -200.61664246 Force two-norm initial, final = 0.0455992 8.30709e-10 Force max component initial, final = 0.0328851 6.14652e-10 Final line search alpha, max atom move = 1 6.14652e-10 Iterations, force evaluations = 1046 2091 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.241 | 10.241 | 10.241 | 0.0 | 93.48 Neigh | 0.019775 | 0.019775 | 0.019775 | 0.0 | 0.18 Comm | 0.19209 | 0.19209 | 0.19209 | 0.0 | 1.75 Output | 0.00057769 | 0.00057769 | 0.00057769 | 0.0 | 0.01 Modify | 0.010321 | 0.010321 | 0.010321 | 0.0 | 0.09 Other | | 0.4912 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73910 ave 73910 max 73910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73910 Ave neighs/atom = 637.155 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2241769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2241769 -200.62719 -200.62719 -3.5739142 23.191618 -15.616334 -18.297027 -200.62719 0 2241800 -200.62725 -200.62725 0.2695561 -0.013537437 0.96587782 -0.14367208 -200.62725 0 2241900 -200.62725 -200.62725 -0.096482601 0.28716227 0.41746916 -0.99407923 -200.62725 0 2242000 -200.62725 -200.62725 -0.027316222 -0.15945331 0.25059913 -0.17309448 -200.62725 0 2242100 -200.62725 -200.62725 0.020939871 0.14751847 -0.031387765 -0.053311095 -200.62725 0 2242200 -200.62725 -200.62725 -0.011145868 -0.026417488 -0.010201212 0.0031810976 -200.62725 0 2242300 -200.62725 -200.62725 0.025893152 0.04100024 -0.016636949 0.053316164 -200.62725 0 2242400 -200.62725 -200.62725 -0.0085595052 0.012744375 0.003276819 -0.04169971 -200.62725 0 2242500 -200.62725 -200.62725 -2.017243e-05 -0.00013657148 4.601787e-05 3.0036322e-05 -200.62725 0 2242600 -200.62725 -200.62725 -1.8034631e-05 -3.2312804e-05 -2.6546406e-05 4.7553159e-06 -200.62725 0 2242700 -200.62725 -200.62725 -1.6031954e-08 -4.5633059e-09 -3.9688951e-09 -3.9563661e-08 -200.62725 0 2242800 -200.62725 -200.62725 -5.8788175e-09 -3.750379e-09 -8.6658404e-09 -5.2202331e-09 -200.62725 0 2242900 -200.62725 -200.62725 2.0114475e-09 5.1418004e-09 6.1958324e-09 -5.3032904e-09 -200.62725 0 2242909 -200.62725 -200.62725 -8.2852325e-10 -1.0280593e-09 -1.3632952e-09 -9.4215279e-11 -200.62725 0 Loop time of 11.9939 on 1 procs for 1140 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.627189489 -200.627252909 -200.627252909 Force two-norm initial, final = 0.136154 9.39017e-12 Force max component initial, final = 0.0939197 5.52131e-12 Final line search alpha, max atom move = 1 5.52131e-12 Iterations, force evaluations = 1140 2280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.203 | 11.203 | 11.203 | 0.0 | 93.41 Neigh | 0.075034 | 0.075034 | 0.075034 | 0.0 | 0.63 Comm | 0.21385 | 0.21385 | 0.21385 | 0.0 | 1.78 Output | 0.00074601 | 0.00074601 | 0.00074601 | 0.0 | 0.01 Modify | 0.0023117 | 0.0023117 | 0.0023117 | 0.0 | 0.02 Other | | 0.4988 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9371 ave 9371 max 9371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74134 ave 74134 max 74134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74134 Ave neighs/atom = 639.086 Neighbor list builds = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2242909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2242909 -200.64364 -200.64364 -5.3395736 37.790926 -25.613264 -28.196382 -200.64364 0 2243000 -200.64379 -200.64379 -0.17170867 -0.22698234 -0.08840167 -0.199742 -200.64379 0 2243100 -200.64379 -200.64379 -0.028294536 -0.00021244973 -0.21327735 0.12860619 -200.64379 0 2243200 -200.64379 -200.64379 -0.012667124 -0.0078275142 -0.02009556 -0.010078297 -200.64379 0 2243300 -200.64379 -200.64379 0.00088901352 -0.00011292323 -0.0019866756 0.0047666394 -200.64379 0 2243400 -200.64379 -200.64379 -0.00021349558 -0.00023781692 -0.00011469419 -0.00028797563 -200.64379 0 2243500 -200.64379 -200.64379 -2.1464912e-05 -1.4754361e-05 -3.3088992e-05 -1.6551385e-05 -200.64379 0 2243600 -200.64379 -200.64379 -2.2690922e-07 1.1184332e-06 1.1568577e-06 -2.9560185e-06 -200.64379 0 2243700 -200.64379 -200.64379 -1.4398475e-08 -1.5929413e-08 -1.9503084e-08 -7.7629283e-09 -200.64379 0 2243800 -200.64379 -200.64379 -1.6402521e-09 -1.3578602e-09 -9.5050463e-10 -2.6123913e-09 -200.64379 0 2243873 -200.64379 -200.64379 -8.0706296e-10 1.1130477e-10 -1.1595451e-09 -1.3729486e-09 -200.64379 0 Loop time of 10.1737 on 1 procs for 964 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.643640134 -200.643793276 -200.643793276 Force two-norm initial, final = 0.218528 8.29501e-12 Force max component initial, final = 0.153039 5.56029e-12 Final line search alpha, max atom move = 1 5.56029e-12 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5041 | 9.5041 | 9.5041 | 0.0 | 93.42 Neigh | 0.079153 | 0.079153 | 0.079153 | 0.0 | 0.78 Comm | 0.18294 | 0.18294 | 0.18294 | 0.0 | 1.80 Output | 0.00055122 | 0.00055122 | 0.00055122 | 0.0 | 0.01 Modify | 0.0019028 | 0.0019028 | 0.0019028 | 0.0 | 0.02 Other | | 0.405 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9370 ave 9370 max 9370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74126 ave 74126 max 74126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74126 Ave neighs/atom = 639.017 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 : 2243873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2243873 -200.6643 -200.6643 -6.8141675 49.984606 -34.74504 -35.682069 -200.6643 0 2243900 -200.66452 -200.66452 0.6538023 -0.83804685 1.1007226 1.6987312 -200.66452 0 2244000 -200.66453 -200.66453 -0.57422498 -0.84085723 -0.94955125 0.067733523 -200.66453 0 2244100 -200.66454 -200.66454 -0.30779176 -0.34037435 -0.7277933 0.14479237 -200.66454 0 2244200 -200.66454 -200.66454 -0.54786553 -0.53874073 -0.44422678 -0.66062907 -200.66454 0 2244300 -200.66455 -200.66455 -0.0037017426 0.016412931 0.015675328 -0.043193487 -200.66455 0 2244400 -200.66455 -200.66455 -0.009737743 -0.021842978 0.0039422931 -0.011312544 -200.66455 0 2244500 -200.66455 -200.66455 -0.0055302172 -0.0031999251 -0.006303142 -0.0070875844 -200.66455 0 2244574 -200.66455 -200.66455 -0.00020227689 0.00050079876 -0.0043990092 0.0032913797 -200.66455 0 Loop time of 7.43447 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 = -200.664297493 -200.664545245 -200.664545245 Force two-norm initial, final = 0.287195 2.23617e-05 Force max component initial, final = 0.202409 1.7816e-05 Final line search alpha, max atom move = 1 1.7816e-05 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8895 | 6.8895 | 6.8895 | 0.0 | 92.67 Neigh | 0.11475 | 0.11475 | 0.11475 | 0.0 | 1.54 Comm | 0.15193 | 0.15193 | 0.15193 | 0.0 | 2.04 Output | 0.0085843 | 0.0085843 | 0.0085843 | 0.0 | 0.12 Modify | 0.0013959 | 0.0013959 | 0.0013959 | 0.0 | 0.02 Other | | 0.2683 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73926 ave 73926 max 73926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73926 Ave neighs/atom = 637.293 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 : 2244574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2244574 -200.68677 -200.68677 -7.4739526 59.484157 -43.194663 -38.711351 -200.68677 0 2244600 -200.68704 -200.68704 0.76945435 -1.3073055 1.9390988 1.6765698 -200.68704 0 2244700 -200.68708 -200.68708 0.51161319 -0.10424706 1.3183356 0.32075105 -200.68708 0 2244800 -200.68708 -200.68708 -0.065006603 -0.0057984434 -0.10981311 -0.079408254 -200.68708 0 2244900 -200.68708 -200.68708 -0.070733767 -0.080899246 -0.029751788 -0.10155027 -200.68708 0 2245000 -200.68708 -200.68708 0.035617049 -0.0043106506 0.13183748 -0.020675684 -200.68708 0 2245100 -200.68708 -200.68708 0.0026054488 0.00030610886 0.013330368 -0.00582013 -200.68708 0 2245200 -200.68708 -200.68708 0.015330883 0.027650115 0.0093080875 0.0090344452 -200.68708 0 2245300 -200.68708 -200.68708 3.7052307e-06 -0.0001353192 4.0844041e-05 0.00010559085 -200.68708 0 2245318 -200.68708 -200.68708 -0.00011922598 -0.0001839893 -0.00038294462 0.00020925597 -200.68708 0 Loop time of 7.95008 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 = -200.68677385 -200.687082125 -200.687082125 Force two-norm initial, final = 0.337878 2.69998e-06 Force max component initial, final = 0.240863 1.55094e-06 Final line search alpha, max atom move = 1 1.55094e-06 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3572 | 7.3572 | 7.3572 | 0.0 | 92.54 Neigh | 0.17455 | 0.17455 | 0.17455 | 0.0 | 2.20 Comm | 0.13441 | 0.13441 | 0.13441 | 0.0 | 1.69 Output | 0.00048018 | 0.00048018 | 0.00048018 | 0.0 | 0.01 Modify | 0.0015521 | 0.0015521 | 0.0015521 | 0.0 | 0.02 Other | | 0.2819 | | | 3.55 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: 73958 ave 73958 max 73958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73958 Ave neighs/atom = 637.569 Neighbor list builds = 52 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2245318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2245318 -200.70805 -200.70805 -6.9699781 65.715503 -50.389208 -36.236229 -200.70805 0 2245400 -200.70834 -200.70834 -0.082044151 -0.41687673 -0.48548517 0.65622945 -200.70834 0 2245500 -200.70835 -200.70835 0.29884755 0.4115215 0.16927209 0.31574906 -200.70835 0 2245600 -200.70835 -200.70835 -0.35325993 -0.86944275 -0.26520309 0.074866044 -200.70835 0 2245700 -200.70835 -200.70835 0.12935409 0.42177732 -0.01564782 -0.018067217 -200.70835 0 2245800 -200.70835 -200.70835 0.013178852 0.01388793 0.010641562 0.015007063 -200.70835 0 2245900 -200.70835 -200.70835 0.0025225453 0.0029795104 0.0086303286 -0.004042203 -200.70835 0 2245976 -200.70835 -200.70835 -0.00088934593 0.0046247469 -0.00099794881 -0.0062948358 -200.70835 0 Loop time of 7.00028 on 1 procs for 658 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.708046758 -200.708350917 -200.708350917 Force two-norm initial, final = 0.367192 3.55989e-05 Force max component initial, final = 0.266081 2.54902e-05 Final line search alpha, max atom move = 1 2.54902e-05 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3718 | 6.3718 | 6.3718 | 0.0 | 91.02 Neigh | 0.17132 | 0.17132 | 0.17132 | 0.0 | 2.45 Comm | 0.13311 | 0.13311 | 0.13311 | 0.0 | 1.90 Output | 0.00037384 | 0.00037384 | 0.00037384 | 0.0 | 0.01 Modify | 0.0013759 | 0.0013759 | 0.0013759 | 0.0 | 0.02 Other | | 0.3224 | | | 4.60 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: 74122 ave 74122 max 74122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74122 Ave neighs/atom = 638.983 Neighbor list builds = 54 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2245976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2245976 -200.72455 -200.72455 -5.4660392 67.776013 -56.029733 -28.144397 -200.72455 0 2246000 -200.72475 -200.72475 -1.6255722 0.74996279 -4.8478214 -0.77885797 -200.72475 0 2246100 -200.72477 -200.72477 0.50064917 0.24591823 0.38529427 0.870735 -200.72477 0 2246200 -200.72477 -200.72477 0.2993346 0.30834563 0.49784798 0.091810189 -200.72477 0 2246300 -200.72478 -200.72478 -0.18317146 -0.27213888 0.1824436 -0.45981909 -200.72478 0 2246400 -200.72478 -200.72478 0.16907364 0.22135851 0.11203924 0.17382318 -200.72478 0 2246500 -200.72478 -200.72478 0.034187237 0.05411424 0.031392981 0.01705449 -200.72478 0 2246600 -200.72478 -200.72478 -0.011083857 0.028801917 0.010898477 -0.072951966 -200.72478 0 2246700 -200.72478 -200.72478 -0.0034643125 -0.0039270505 -0.013841666 0.0073757794 -200.72478 0 2246800 -200.72478 -200.72478 -1.3518045e-05 -0.0013566277 0.0045510672 -0.0032349937 -200.72478 0 2246900 -200.72478 -200.72478 0.00046378337 0.00069852169 0.00027061922 0.00042220919 -200.72478 0 2247000 -200.72478 -200.72478 -1.4841938e-05 -8.3404922e-05 -0.00010221779 0.0001410969 -200.72478 0 2247001 -200.72478 -200.72478 -2.3316585e-05 -3.0192026e-05 -1.2502331e-05 -2.7255398e-05 -200.72478 0 Loop time of 10.761 on 1 procs for 1025 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.724545932 -200.724776564 -200.724776564 Force two-norm initial, final = 0.374539 1.74933e-07 Force max component initial, final = 0.274411 1.22184e-07 Final line search alpha, max atom move = 1 1.22184e-07 Iterations, force evaluations = 1025 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.037 | 10.037 | 10.037 | 0.0 | 93.28 Neigh | 0.11894 | 0.11894 | 0.11894 | 0.0 | 1.11 Comm | 0.18574 | 0.18574 | 0.18574 | 0.0 | 1.73 Output | 0.00065088 | 0.00065088 | 0.00065088 | 0.0 | 0.01 Modify | 0.0020938 | 0.0020938 | 0.0020938 | 0.0 | 0.02 Other | | 0.4161 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74298 ave 74298 max 74298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74298 Ave neighs/atom = 640.5 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2247001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2247001 -200.73245 -200.73245 -2.6549769 65.161207 -59.734446 -13.391692 -200.73245 0 2247100 -200.73259 -200.73259 0.17882988 0.02757877 0.58230222 -0.073391338 -200.73259 0 2247200 -200.73259 -200.73259 -0.23329384 -0.30425981 -0.008452108 -0.3871696 -200.73259 0 2247300 -200.73259 -200.73259 0.19674665 0.15388959 0.4057378 0.030612561 -200.73259 0 2247400 -200.73259 -200.73259 0.059391611 0.064119337 0.062804304 0.051251191 -200.73259 0 2247500 -200.73259 -200.73259 0.0017784451 0.0041004135 -0.029486098 0.03072102 -200.73259 0 2247600 -200.73259 -200.73259 0.0015273516 0.00070339512 0.0077509459 -0.0038722864 -200.73259 0 2247700 -200.73259 -200.73259 -0.0023551201 -0.0013573244 -0.00091724671 -0.0047907892 -200.73259 0 2247736 -200.73259 -200.73259 -0.00015134606 0.00070291258 0.0017787205 -0.0029356713 -200.73259 0 Loop time of 7.67079 on 1 procs for 735 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.732453105 -200.732588028 -200.732588028 Force two-norm initial, final = 0.362159 1.42636e-05 Force max component initial, final = 0.263812 1.18858e-05 Final line search alpha, max atom move = 1 1.18858e-05 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1799 | 7.1799 | 7.1799 | 0.0 | 93.60 Neigh | 0.03975 | 0.03975 | 0.03975 | 0.0 | 0.52 Comm | 0.13529 | 0.13529 | 0.13529 | 0.0 | 1.76 Output | 0.00041556 | 0.00041556 | 0.00041556 | 0.0 | 0.01 Modify | 0.0014682 | 0.0014682 | 0.0014682 | 0.0 | 0.02 Other | | 0.314 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74674 ave 74674 max 74674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74674 Ave neighs/atom = 643.741 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 : 2247736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2247736 -200.72821 -200.72821 1.578976 58.250216 -61.182262 7.6689733 -200.72821 0 2247800 -200.72832 -200.72832 -0.096825896 -0.51275431 -0.18277597 0.40505259 -200.72832 0 2247900 -200.72832 -200.72832 -0.031055963 -0.13846829 0.038999543 0.006300854 -200.72832 0 2248000 -200.72832 -200.72832 -0.2178839 -0.072191138 -0.34638887 -0.2350717 -200.72832 0 2248100 -200.72832 -200.72832 -0.20019623 -0.058857008 -0.38011041 -0.16162125 -200.72832 0 2248200 -200.72832 -200.72832 0.01864429 0.0165081 -0.0205886 0.060013371 -200.72832 0 2248300 -200.72832 -200.72832 0.00036710243 0.0023041258 -0.00024245463 -0.0009603639 -200.72832 0 2248400 -200.72832 -200.72832 -4.6167952e-05 -6.9096683e-05 -9.0934557e-05 2.1527384e-05 -200.72832 0 2248500 -200.72832 -200.72832 2.3264743e-06 2.9173763e-06 1.4695139e-06 2.5925328e-06 -200.72832 0 2248502 -200.72832 -200.72832 -2.5860072e-06 -2.0988676e-06 -1.7234117e-06 -3.9357422e-06 -200.72832 0 Loop time of 7.9957 on 1 procs for 766 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.728211373 -200.728319106 -200.728319106 Force two-norm initial, final = 0.343514 2.00112e-08 Force max component initial, final = 0.247698 1.59337e-08 Final line search alpha, max atom move = 1 1.59337e-08 Iterations, force evaluations = 766 1531 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5298 | 7.5298 | 7.5298 | 0.0 | 94.17 Neigh | 0.0157 | 0.0157 | 0.0157 | 0.0 | 0.20 Comm | 0.12196 | 0.12196 | 0.12196 | 0.0 | 1.53 Output | 0.00049067 | 0.00049067 | 0.00049067 | 0.0 | 0.01 Modify | 0.0015655 | 0.0015655 | 0.0015655 | 0.0 | 0.02 Other | | 0.3262 | | | 4.08 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: 74702 ave 74702 max 74702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74702 Ave neighs/atom = 643.983 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 : 2248502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2248502 -200.70911 -200.70911 6.4104922 46.007559 -60.233222 33.45714 -200.70911 0 2248600 -200.70937 -200.70937 -0.13852023 -0.2881353 0.082554876 -0.20998026 -200.70937 0 2248700 -200.70937 -200.70937 -0.068068822 -0.053916366 -0.062573379 -0.08771672 -200.70937 0 2248800 -200.70937 -200.70937 0.080526316 0.11380182 0.041513176 0.086263953 -200.70937 0 2248900 -200.70937 -200.70937 -0.0094291243 -0.026871456 -0.00082284879 -0.00059306797 -200.70937 0 2249000 -200.70937 -200.70937 0.070284482 0.049626571 0.090164294 0.071062582 -200.70937 0 2249100 -200.70937 -200.70937 -0.012531628 0.005573067 -0.028070271 -0.01509768 -200.70937 0 2249200 -200.70937 -200.70937 -0.0097542793 -0.013813512 -0.010095169 -0.0053541579 -200.70937 0 2249300 -200.70937 -200.70937 -0.0021756913 -0.002174184 -0.0025226529 -0.0018302369 -200.70937 0 2249400 -200.70937 -200.70937 -5.8567782e-07 -1.0532945e-05 -2.4402541e-05 3.3178452e-05 -200.70937 0 2249500 -200.70937 -200.70937 -1.4262686e-07 -9.7573143e-08 -6.0639369e-07 2.7608624e-07 -200.70937 0 2249517 -200.70937 -200.70937 -4.3925574e-08 -4.2625166e-08 -5.0488536e-08 -3.8663021e-08 -200.70937 0 Loop time of 10.7382 on 1 procs for 1015 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.70910653 -200.709369723 -200.709369723 Force two-norm initial, final = 0.336594 3.41605e-10 Force max component initial, final = 0.243859 2.04493e-10 Final line search alpha, max atom move = 1 2.04493e-10 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9802 | 9.9802 | 9.9802 | 0.0 | 92.94 Neigh | 0.15985 | 0.15985 | 0.15985 | 0.0 | 1.49 Comm | 0.14537 | 0.14537 | 0.14537 | 0.0 | 1.35 Output | 0.00062084 | 0.00062084 | 0.00062084 | 0.0 | 0.01 Modify | 0.0020342 | 0.0020342 | 0.0020342 | 0.0 | 0.02 Other | | 0.4502 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74818 ave 74818 max 74818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74818 Ave neighs/atom = 644.983 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 : 2249517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2249517 -200.67388 -200.67388 11.427605 30.080342 -57.465047 61.667519 -200.67388 0 2249600 -200.67453 -200.67453 0.019696346 0.24917094 0.3493774 -0.53945931 -200.67453 0 2249700 -200.67455 -200.67455 -0.73864921 -0.57286111 -1.8106524 0.16756585 -200.67455 0 2249800 -200.67456 -200.67456 -0.20622322 -0.15777359 -0.28538276 -0.1755133 -200.67456 0 2249900 -200.67456 -200.67456 -0.021706414 -0.017678992 0.002178931 -0.049619182 -200.67456 0 2250000 -200.67456 -200.67456 -0.018017175 -0.018729092 0.0026079103 -0.037930343 -200.67456 0 2250100 -200.67456 -200.67456 0.0076365558 0.0046330719 0.0099065655 0.0083700298 -200.67456 0 2250200 -200.67456 -200.67456 1.9683354e-05 4.5108875e-05 4.9183651e-05 -3.5242462e-05 -200.67456 0 2250300 -200.67456 -200.67456 1.0322061e-09 8.6414114e-09 -2.0398036e-08 1.4853243e-08 -200.67456 0 2250332 -200.67456 -200.67456 2.5424158e-08 -8.9628491e-09 1.2907191e-07 -4.3836583e-08 -200.67456 0 Loop time of 8.74501 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 = -200.673883806 -200.674558728 -200.674558728 Force two-norm initial, final = 0.365926 5.5524e-10 Force max component initial, final = 0.249679 5.22805e-10 Final line search alpha, max atom move = 1 5.22805e-10 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0342 | 8.0342 | 8.0342 | 0.0 | 91.87 Neigh | 0.20627 | 0.20627 | 0.20627 | 0.0 | 2.36 Comm | 0.12803 | 0.12803 | 0.12803 | 0.0 | 1.46 Output | 0.00046253 | 0.00046253 | 0.00046253 | 0.0 | 0.01 Modify | 0.0016243 | 0.0016243 | 0.0016243 | 0.0 | 0.02 Other | | 0.3745 | | | 4.28 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: 74914 ave 74914 max 74914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74914 Ave neighs/atom = 645.81 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 : 2250332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2250332 -200.62312 -200.62312 16.788861 12.181283 -52.445752 90.631054 -200.62312 0 2250400 -200.62439 -200.62439 -0.74651126 -0.14129893 -0.067280002 -2.0309549 -200.62439 0 2250500 -200.62444 -200.62444 0.063222459 0.35984993 0.56213276 -0.73231531 -200.62444 0 2250600 -200.62444 -200.62444 0.16987649 -0.010647994 0.49224448 0.02803298 -200.62444 0 2250700 -200.62445 -200.62445 0.17177535 -0.013302863 1.0283643 -0.4997354 -200.62445 0 2250800 -200.62445 -200.62445 -0.0710365 -0.040924852 -0.10686094 -0.065323705 -200.62445 0 2250900 -200.62445 -200.62445 0.008362769 0.010856252 0.013879557 0.00035249794 -200.62445 0 2251000 -200.62445 -200.62445 -0.0032525144 -0.0073552385 -0.0027866362 0.00038433156 -200.62445 0 2251071 -200.62445 -200.62445 -4.9357075e-07 -8.3627727e-07 -7.0276762e-08 -5.7415821e-07 -200.62445 0 Loop time of 7.90701 on 1 procs for 739 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.623119537 -200.624446053 -200.624446053 Force two-norm initial, final = 0.433199 1.51064e-07 Force max component initial, final = 0.366982 3.18116e-08 Final line search alpha, max atom move = 0.5 1.59058e-08 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2603 | 7.2603 | 7.2603 | 0.0 | 91.82 Neigh | 0.23228 | 0.23228 | 0.23228 | 0.0 | 2.94 Comm | 0.11332 | 0.11332 | 0.11332 | 0.0 | 1.43 Output | 0.00041151 | 0.00041151 | 0.00041151 | 0.0 | 0.01 Modify | 0.0015397 | 0.0015397 | 0.0015397 | 0.0 | 0.02 Other | | 0.2992 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74902 ave 74902 max 74902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74902 Ave neighs/atom = 645.707 Neighbor list builds = 86 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 : 2251071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2251071 -200.5591 -200.5591 21.528104 -5.8294743 -46.301393 116.71518 -200.5591 0 2251100 -200.56101 -200.56101 -5.8624145 -11.066774 -13.702087 7.1816182 -200.56101 0 2251200 -200.56117 -200.56117 -0.11814968 0.36243068 0.47936984 -1.1962496 -200.56117 0 2251300 -200.56118 -200.56118 0.1895049 0.51957854 0.26168067 -0.21274451 -200.56118 0 2251400 -200.56118 -200.56118 0.059413301 -0.11237104 -0.066981841 0.35759278 -200.56118 0 2251500 -200.56119 -200.56119 0.057257191 0.0033462685 0.12946198 0.038963328 -200.56119 0 2251600 -200.56119 -200.56119 0.0087994841 -0.0087872603 -0.022807536 0.057993249 -200.56119 0 2251700 -200.56119 -200.56119 0.0025184707 0.0021048819 0.0021907775 0.0032597526 -200.56119 0 2251800 -200.56119 -200.56119 2.0748894e-07 0.00023073342 -1.1883949e-05 -0.000218227 -200.56119 0 2251820 -200.56119 -200.56119 9.7964283e-07 -1.6348423e-05 1.3559747e-06 1.7931377e-05 -200.56119 0 Loop time of 8.05118 on 1 procs for 749 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.559096596 -200.561185411 -200.561185411 Force two-norm initial, final = 0.51768 9.45726e-07 Force max component initial, final = 0.472669 2.24965e-07 Final line search alpha, max atom move = 0.5 1.12482e-07 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2827 | 7.2827 | 7.2827 | 0.0 | 90.46 Neigh | 0.2243 | 0.2243 | 0.2243 | 0.0 | 2.79 Comm | 0.14646 | 0.14646 | 0.14646 | 0.0 | 1.82 Output | 0.00049186 | 0.00049186 | 0.00049186 | 0.0 | 0.01 Modify | 0.0015249 | 0.0015249 | 0.0015249 | 0.0 | 0.02 Other | | 0.3957 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74850 ave 74850 max 74850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74850 Ave neighs/atom = 645.259 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 : 2251820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2251820 -200.48534 -200.48534 24.95861 -22.538301 -39.845772 137.2599 -200.48534 0 2251900 -200.48806 -200.48806 -2.1948557 -6.1115752 -1.873369 1.400377 -200.48806 0 2252000 -200.48811 -200.48811 0.55090757 0.988335 0.45267334 0.21171436 -200.48811 0 2252100 -200.48811 -200.48811 -0.63286055 -0.62938683 -1.175818 -0.093376852 -200.48811 0 2252200 -200.48812 -200.48812 0.18388196 1.0582248 -0.91188939 0.40531049 -200.48812 0 2252300 -200.48812 -200.48812 0.078023952 0.20215498 0.063397322 -0.03148045 -200.48812 0 2252400 -200.48812 -200.48812 -0.10199295 0.07807744 -0.29712169 -0.086934586 -200.48812 0 2252500 -200.48812 -200.48812 -0.016414954 -0.13826443 -0.11321357 0.20223314 -200.48812 0 2252600 -200.48812 -200.48812 0.0025703273 0.0055368878 0.0058292875 -0.0036551933 -200.48812 0 2252700 -200.48812 -200.48812 -0.00024993858 -0.00021792283 -0.00025331699 -0.00027857593 -200.48812 0 2252800 -200.48812 -200.48812 7.4023568e-08 -3.1190216e-08 1.5637757e-08 2.3762316e-07 -200.48812 0 2252900 -200.48812 -200.48812 -1.2375742e-08 -9.9757375e-09 -1.737964e-08 -9.7718495e-09 -200.48812 0 2253000 -200.48812 -200.48812 1.1463905e-10 6.3200503e-10 1.9403139e-10 -4.8211927e-10 -200.48812 0 2253100 -200.48812 -200.48812 -6.908755e-10 -6.1802933e-10 -2.1680966e-09 7.1349948e-10 -200.48812 0 2253200 -200.48812 -200.48812 1.2216689e-09 1.0889461e-09 1.3371036e-09 1.2389571e-09 -200.48812 0 2253209 -200.48812 -200.48812 -5.7306323e-10 -5.4013446e-10 -4.4881332e-10 -7.3024191e-10 -200.48812 0 Loop time of 14.8386 on 1 procs for 1389 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.485339474 -200.488117641 -200.488117641 Force two-norm initial, final = 0.596268 4.53567e-12 Force max component initial, final = 0.555976 2.95704e-12 Final line search alpha, max atom move = 1 2.95704e-12 Iterations, force evaluations = 1389 2778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.683 | 13.683 | 13.683 | 0.0 | 92.21 Neigh | 0.37649 | 0.37649 | 0.37649 | 0.0 | 2.54 Comm | 0.20989 | 0.20989 | 0.20989 | 0.0 | 1.41 Output | 0.00082874 | 0.00082874 | 0.00082874 | 0.0 | 0.01 Modify | 0.0028036 | 0.0028036 | 0.0028036 | 0.0 | 0.02 Other | | 0.5656 | | | 3.81 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: 74858 ave 74858 max 74858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74858 Ave neighs/atom = 645.328 Neighbor list builds = 122 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 : 2253209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2253209 -200.40594 -200.40594 27.194738 -36.127747 -33.25695 150.96891 -200.40594 0 2253300 -200.40915 -200.40915 0.80842649 1.0591799 -0.090734487 1.4568341 -200.40915 0 2253400 -200.40918 -200.40918 0.46994147 0.61264242 0.46392273 0.33325926 -200.40918 0 2253500 -200.40918 -200.40918 -0.014646604 -0.07630603 0.029807316 0.0025589027 -200.40918 0 2253600 -200.40918 -200.40918 0.1057651 0.10118633 0.20137078 0.014738189 -200.40918 0 2253700 -200.40918 -200.40918 -0.0049691124 -0.0077116094 -0.0037278446 -0.0034678831 -200.40918 0 2253800 -200.40918 -200.40918 -5.1879586e-05 0.00033618017 -0.00020660173 -0.0002852172 -200.40918 0 2253843 -200.40918 -200.40918 -6.1515588e-05 -2.1132301e-05 -0.00012586164 -3.7552819e-05 -200.40918 0 Loop time of 6.8885 on 1 procs for 634 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.40593672 -200.40917591 -200.40917591 Force two-norm initial, final = 0.654209 5.51843e-07 Force max component initial, final = 0.611644 5.10082e-07 Final line search alpha, max atom move = 1 5.10082e-07 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2964 | 6.2964 | 6.2964 | 0.0 | 91.41 Neigh | 0.23691 | 0.23691 | 0.23691 | 0.0 | 3.44 Comm | 0.11059 | 0.11059 | 0.11059 | 0.0 | 1.61 Output | 0.00035644 | 0.00035644 | 0.00035644 | 0.0 | 0.01 Modify | 0.0012836 | 0.0012836 | 0.0012836 | 0.0 | 0.02 Other | | 0.2429 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74826 ave 74826 max 74826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74826 Ave neighs/atom = 645.052 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 : 2253843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2253843 -200.3249 -200.3249 28.193048 -46.022525 -27.178312 157.77998 -200.3249 0 2253900 -200.32821 -200.32821 -0.35670099 -1.095199 -0.45394489 0.47904092 -200.32821 0 2254000 -200.3283 -200.3283 0.088652686 0.61256478 -0.61089472 0.264288 -200.3283 0 2254100 -200.3283 -200.3283 0.27432408 0.030995582 -0.86849095 1.6604676 -200.3283 0 2254200 -200.32831 -200.32831 0.236657 0.41303454 -0.25587637 0.55281282 -200.32831 0 2254300 -200.32831 -200.32831 -0.01680891 -0.039191936 0.018367075 -0.02960187 -200.32831 0 2254400 -200.32831 -200.32831 -0.00054041974 -5.1903461e-05 -0.0013678221 -0.00020153367 -200.32831 0 2254500 -200.32831 -200.32831 0.00027363302 0.00054196833 -0.00070363255 0.00098256328 -200.32831 0 2254600 -200.32831 -200.32831 9.3202695e-05 8.9257491e-05 0.00010159876 8.8751833e-05 -200.32831 0 2254607 -200.32831 -200.32831 -2.1525712e-08 -2.81729e-08 2.7634297e-08 -6.4038533e-08 -200.32831 0 Loop time of 8.1732 on 1 procs for 764 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.324897599 -200.328306069 -200.328306069 Force two-norm initial, final = 0.686273 1.78542e-08 Force max component initial, final = 0.639403 3.52347e-09 Final line search alpha, max atom move = 0.5 1.76173e-09 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5007 | 7.5007 | 7.5007 | 0.0 | 91.77 Neigh | 0.16525 | 0.16525 | 0.16525 | 0.0 | 2.02 Comm | 0.17013 | 0.17013 | 0.17013 | 0.0 | 2.08 Output | 0.00047946 | 0.00047946 | 0.00047946 | 0.0 | 0.01 Modify | 0.009738 | 0.009738 | 0.009738 | 0.0 | 0.12 Other | | 0.3269 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74986 ave 74986 max 74986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74986 Ave neighs/atom = 646.431 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 : 2254607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2254607 -200.24586 -200.24586 27.864868 -51.451813 -21.834977 156.88139 -200.24586 0 2254700 -200.24902 -200.24902 -0.53994373 1.1005114 -1.2463384 -1.4740042 -200.24902 0 2254800 -200.24912 -200.24912 -0.080699764 0.34040138 0.23273854 -0.81523921 -200.24912 0 2254900 -200.24912 -200.24912 -0.36960313 -0.73662076 -0.20103819 -0.17115043 -200.24912 0 2255000 -200.24912 -200.24912 -0.18810268 -0.31742254 -0.18574734 -0.061138172 -200.24912 0 2255100 -200.24912 -200.24912 -0.0040358938 -0.015328824 -0.010582283 0.013803425 -200.24912 0 2255200 -200.24912 -200.24912 0.0013118319 0.0088937713 0.0092532944 -0.01421157 -200.24912 0 2255300 -200.24912 -200.24912 -0.0069486707 0.0029511709 0.0077951351 -0.031592318 -200.24912 0 2255400 -200.24912 -200.24912 0.00045166965 -0.0025602684 0.012973116 -0.009057839 -200.24912 0 2255500 -200.24912 -200.24912 -2.4378958e-05 -0.00016451051 -2.1241564e-05 0.0001126152 -200.24912 0 2255600 -200.24912 -200.24912 7.0514576e-07 5.1048238e-07 8.9010801e-07 7.148469e-07 -200.24912 0 2255700 -200.24912 -200.24912 -3.0974998e-08 -4.9858228e-09 5.8933005e-08 -1.4687218e-07 -200.24912 0 2255800 -200.24912 -200.24912 -1.6998437e-08 -5.1207008e-08 1.6281753e-08 -1.6070057e-08 -200.24912 0 2255900 -200.24912 -200.24912 -5.693381e-08 -1.318304e-07 -1.2426238e-07 8.5291348e-08 -200.24912 0 2256000 -200.24912 -200.24912 -1.5041312e-08 3.3613906e-09 -4.1981337e-08 -6.5039905e-09 -200.24912 0 2256100 -200.24912 -200.24912 -1.0927316e-08 -1.6081751e-08 -6.2961928e-09 -1.0404003e-08 -200.24912 0 2256200 -200.24912 -200.24912 5.755185e-10 4.1117258e-10 1.4802591e-09 -1.648762e-10 -200.24912 0 2256206 -200.24912 -200.24912 2.2513937e-09 2.4488149e-09 1.5084042e-09 2.7969621e-09 -200.24912 0 Loop time of 17.0001 on 1 procs for 1599 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.245860833 -200.249122149 -200.249122149 Force two-norm initial, final = 0.685931 1.62908e-11 Force max component initial, final = 0.63594 1.13351e-11 Final line search alpha, max atom move = 1 1.13351e-11 Iterations, force evaluations = 1599 3197 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.668 | 15.668 | 15.668 | 0.0 | 92.16 Neigh | 0.30769 | 0.30769 | 0.30769 | 0.0 | 1.81 Comm | 0.34592 | 0.34592 | 0.34592 | 0.0 | 2.03 Output | 0.00093246 | 0.00093246 | 0.00093246 | 0.0 | 0.01 Modify | 0.0032475 | 0.0032475 | 0.0032475 | 0.0 | 0.02 Other | | 0.6742 | | | 3.97 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: 74882 ave 74882 max 74882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74882 Ave neighs/atom = 645.534 Neighbor list builds = 112 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 : 2256206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2256206 -200.17175 -200.17175 26.644962 -52.958918 -17.022483 149.91629 -200.17175 0 2256300 -200.17452 -200.17452 1.1159675 -0.031404312 -2.3932427 5.7725496 -200.17452 0 2256400 -200.17459 -200.17459 2.164776 -0.028779939 0.87677512 5.6463328 -200.17459 0 2256500 -200.17461 -200.17461 -1.3695045 -2.0685875 -1.2489556 -0.79097029 -200.17461 0 2256600 -200.17463 -200.17463 0.11848085 0.077028401 0.24194183 0.036472325 -200.17463 0 2256700 -200.17464 -200.17464 0.016579823 0.13577089 -0.018728728 -0.067302693 -200.17464 0 2256800 -200.17464 -200.17464 0.043987314 0.066606058 -0.0069647978 0.072320682 -200.17464 0 2256900 -200.17464 -200.17464 -0.0014271859 -0.0011559437 -0.0024319424 -0.00069367163 -200.17464 0 2257000 -200.17464 -200.17464 5.0179361e-05 6.3549793e-05 4.0448962e-05 4.6539327e-05 -200.17464 0 2257075 -200.17464 -200.17464 -1.2874208e-07 5.0335173e-07 2.0129044e-07 -1.0908684e-06 -200.17464 0 Loop time of 10.3179 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 = -200.171747107 -200.174638809 -200.174638809 Force two-norm initial, final = 0.658433 5.1014e-09 Force max component initial, final = 0.607878 4.42232e-09 Final line search alpha, max atom move = 1 4.42232e-09 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5419 | 8.5419 | 8.5419 | 0.0 | 82.79 Neigh | 1.19 | 1.19 | 1.19 | 0.0 | 11.53 Comm | 0.22543 | 0.22543 | 0.22543 | 0.0 | 2.18 Output | 0.00052238 | 0.00052238 | 0.00052238 | 0.0 | 0.01 Modify | 0.0017824 | 0.0017824 | 0.0017824 | 0.0 | 0.02 Other | | 0.3583 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74838 ave 74838 max 74838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74838 Ave neighs/atom = 645.155 Neighbor list builds = 403 Dangerous builds = 280 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2257075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2257075 -200.10494 -200.10494 23.910946 -51.446572 -13.223669 136.40308 -200.10494 0 2257100 -200.10706 -200.10706 -0.036808572 0.72943768 1.2676683 -2.1075317 -200.10706 0 2257200 -200.10728 -200.10728 -1.0249485 -2.0358783 2.1984301 -3.2373974 -200.10728 0 2257300 -200.10729 -200.10729 -0.11810491 -0.046161116 -0.060878559 -0.24727505 -200.10729 0 2257400 -200.10729 -200.10729 -0.010460381 0.012013353 0.032221766 -0.075616262 -200.10729 0 2257500 -200.10729 -200.10729 0.012221687 0.0044556039 0.034548736 -0.0023392778 -200.10729 0 2257600 -200.10729 -200.10729 0.0033935586 0.0088255432 -0.0010617748 0.0024169074 -200.10729 0 2257700 -200.10729 -200.10729 -0.0001417052 -0.00012123546 -0.00014874217 -0.00015513799 -200.10729 0 2257800 -200.10729 -200.10729 5.9356649e-06 1.6028783e-06 -4.2857049e-06 2.0489821e-05 -200.10729 0 2257900 -200.10729 -200.10729 6.3383643e-09 -7.2777507e-09 3.4064434e-08 -7.7715907e-09 -200.10729 0 2258000 -200.10729 -200.10729 -4.9021895e-09 7.2564096e-09 -1.237173e-08 -9.5912484e-09 -200.10729 0 2258036 -200.10729 -200.10729 -1.9657829e-09 -4.5038886e-09 -6.216147e-10 -7.7184535e-10 -200.10729 0 Loop time of 10.1854 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 = -200.104936446 -200.107290381 -200.107290381 Force two-norm initial, final = 0.602718 2.63342e-11 Force max component initial, final = 0.55324 1.82764e-11 Final line search alpha, max atom move = 1 1.82764e-11 Iterations, force evaluations = 961 1921 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3595 | 9.3595 | 9.3595 | 0.0 | 91.89 Neigh | 0.24059 | 0.24059 | 0.24059 | 0.0 | 2.36 Comm | 0.17228 | 0.17228 | 0.17228 | 0.0 | 1.69 Output | 0.00058365 | 0.00058365 | 0.00058365 | 0.0 | 0.01 Modify | 0.0019672 | 0.0019672 | 0.0019672 | 0.0 | 0.02 Other | | 0.4105 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74734 ave 74734 max 74734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74734 Ave neighs/atom = 644.259 Neighbor list builds = 78 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2258036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2258036 -200.04714 -200.04714 20.720845 -46.868515 -10.020322 119.05137 -200.04714 0 2258100 -200.04887 -200.04887 -2.2537481 -2.0267145 -0.82725066 -3.907279 -200.04887 0 2258200 -200.0489 -200.0489 -0.6851334 -0.58763895 -1.093903 -0.37385828 -200.0489 0 2258300 -200.04891 -200.04891 -0.22122497 -0.095570062 0.14696574 -0.71507057 -200.04891 0 2258400 -200.04891 -200.04891 -0.020246099 -0.026895994 0.030975267 -0.064817571 -200.04891 0 2258500 -200.04891 -200.04891 -0.01494456 -0.0096880927 -0.016483259 -0.018662327 -200.04891 0 2258600 -200.04891 -200.04891 -0.0036742262 -0.0042347634 -0.0049751511 -0.001812764 -200.04891 0 2258700 -200.04891 -200.04891 -6.9121095e-05 0.001366787 0.00013661939 -0.0017107697 -200.04891 0 2258741 -200.04891 -200.04891 -0.00078272725 -0.00076359091 -0.00074233311 -0.00084225772 -200.04891 0 Loop time of 7.59051 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 = -200.047143088 -200.048910033 -200.048910033 Force two-norm initial, final = 0.528377 6.15561e-06 Force max component initial, final = 0.482988 3.41653e-06 Final line search alpha, max atom move = 1 3.41653e-06 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9289 | 6.9289 | 6.9289 | 0.0 | 91.28 Neigh | 0.21128 | 0.21128 | 0.21128 | 0.0 | 2.78 Comm | 0.15392 | 0.15392 | 0.15392 | 0.0 | 2.03 Output | 0.00039911 | 0.00039911 | 0.00039911 | 0.0 | 0.01 Modify | 0.0014508 | 0.0014508 | 0.0014508 | 0.0 | 0.02 Other | | 0.2946 | | | 3.88 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: 74714 ave 74714 max 74714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74714 Ave neighs/atom = 644.086 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 : 2258741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2258741 -199.99967 -199.99967 17.050237 -39.940159 -7.303047 98.393918 -199.99967 0 2258800 -200.00081 -200.00081 1.7502701 2.3168666 0.94928917 1.9846545 -200.00081 0 2258900 -200.00086 -200.00086 -0.26863962 0.11389225 0.14753731 -1.0673484 -200.00086 0 2259000 -200.00087 -200.00087 0.15222534 -0.0026420991 0.13899388 0.32032425 -200.00087 0 2259100 -200.00087 -200.00087 0.015747274 0.025165661 0.016736688 0.005339474 -200.00087 0 2259200 -200.00087 -200.00087 -0.050555195 -0.052757632 -0.055822606 -0.043085347 -200.00087 0 2259300 -200.00087 -200.00087 0.038307897 0.048266858 0.015608429 0.051048403 -200.00087 0 2259400 -200.00087 -200.00087 -0.017641151 -0.019172709 -0.0046089301 -0.029141813 -200.00087 0 2259500 -200.00087 -200.00087 -0.00088624186 0.001707287 -0.0048485055 0.0004824929 -200.00087 0 2259536 -200.00087 -200.00087 -0.0045345711 -0.0029242106 -0.0042431335 -0.006436369 -200.00087 0 Loop time of 8.63965 on 1 procs for 795 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -199.99967352 -200.000868491 -200.000868491 Force two-norm initial, final = 0.438217 3.36182e-05 Force max component initial, final = 0.399271 2.61152e-05 Final line search alpha, max atom move = 1 2.61152e-05 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8753 | 7.8753 | 7.8753 | 0.0 | 91.15 Neigh | 0.32665 | 0.32665 | 0.32665 | 0.0 | 3.78 Comm | 0.11565 | 0.11565 | 0.11565 | 0.0 | 1.34 Output | 0.00047708 | 0.00047708 | 0.00047708 | 0.0 | 0.01 Modify | 0.0015938 | 0.0015938 | 0.0015938 | 0.0 | 0.02 Other | | 0.32 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74626 ave 74626 max 74626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74626 Ave neighs/atom = 643.328 Neighbor list builds = 120 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 : 2259536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2259536 -199.96345 -199.96345 13.110341 -31.140741 -5.0717252 75.543488 -199.96345 0 2259600 -199.96413 -199.96413 0.40617528 0.55130078 0.49939828 0.16782677 -199.96413 0 2259700 -199.96415 -199.96415 0.2267108 0.30481405 -0.065578749 0.44089711 -199.96415 0 2259800 -199.96415 -199.96415 -0.065830734 -0.1728241 -0.016086667 -0.0085814326 -199.96415 0 2259900 -199.96415 -199.96415 -0.015136361 -0.027191297 0.0080324722 -0.02625026 -199.96415 0 2260000 -199.96415 -199.96415 -0.01233551 0.093228734 -0.087335617 -0.042899649 -199.96415 0 2260100 -199.96415 -199.96415 0.064303784 0.086209164 0.069162112 0.037540075 -199.96415 0 2260200 -199.96415 -199.96415 -0.029895844 -0.040874016 -0.018557676 -0.030255841 -199.96415 0 2260300 -199.96415 -199.96415 -0.0081382249 -0.014724817 -0.021064744 0.011374886 -199.96415 0 2260400 -199.96415 -199.96415 0.0055642931 0.0071299909 0.0076371448 0.0019257438 -199.96415 0 2260420 -199.96415 -199.96415 0.001690533 0.0016076689 0.0005601471 0.0029037828 -199.96415 0 Loop time of 9.34785 on 1 procs for 884 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -199.963446963 -199.964147009 -199.964147009 Force two-norm initial, final = 0.337042 1.6383e-05 Force max component initial, final = 0.306606 1.17845e-05 Final line search alpha, max atom move = 1 1.17845e-05 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.572 | 8.572 | 8.572 | 0.0 | 91.70 Neigh | 0.20275 | 0.20275 | 0.20275 | 0.0 | 2.17 Comm | 0.1652 | 0.1652 | 0.1652 | 0.0 | 1.77 Output | 0.00050545 | 0.00050545 | 0.00050545 | 0.0 | 0.01 Modify | 0.0017884 | 0.0017884 | 0.0017884 | 0.0 | 0.02 Other | | 0.4056 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74590 ave 74590 max 74590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74590 Ave neighs/atom = 643.017 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 : 2260420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2260420 -199.93907 -199.93907 9.0889736 -20.982202 -3.0594765 51.308599 -199.93907 0 2260500 -199.93939 -199.93939 0.038306945 -0.28514947 -0.15201367 0.55208397 -199.93939 0 2260600 -199.9394 -199.9394 -0.0013078882 0.10433979 -0.017517173 -0.090746285 -199.9394 0 2260700 -199.9394 -199.9394 0.17123891 0.175154 0.18490201 0.15366072 -199.9394 0 2260800 -199.9394 -199.9394 -0.017289427 -0.010982179 -0.05047775 0.0095916476 -199.9394 0 2260900 -199.9394 -199.9394 0.02133909 0.034752945 0.011238839 0.018025486 -199.9394 0 2261000 -199.9394 -199.9394 -0.0097178144 0.017165266 -0.05487289 0.0085541806 -199.9394 0 2261100 -199.9394 -199.9394 -0.00030038427 0.0062543684 0.0025150846 -0.0096706058 -199.9394 0 2261200 -199.9394 -199.9394 0.00010178845 0.0005731689 -0.00011576052 -0.00015204303 -199.9394 0 2261300 -199.9394 -199.9394 -5.7422836e-05 -9.0841113e-05 -0.00014483537 6.3407974e-05 -199.9394 0 2261400 -199.9394 -199.9394 0.00010619797 0.00016629445 2.9421254e-05 0.00012287822 -199.9394 0 2261500 -199.9394 -199.9394 1.1765847e-06 -8.3808819e-07 -8.9491612e-07 5.2627586e-06 -199.9394 0 2261600 -199.9394 -199.9394 -1.8146727e-08 -3.4896437e-08 -4.3957007e-08 2.4413261e-08 -199.9394 0 2261700 -199.9394 -199.9394 -1.9914713e-10 -6.9916342e-09 4.2482506e-09 2.1459422e-09 -199.9394 0 2261800 -199.9394 -199.9394 7.053161e-10 1.6643075e-10 1.3404859e-09 6.0903165e-10 -199.9394 0 2261833 -199.9394 -199.9394 -9.2165815e-11 5.8432713e-10 -1.2880082e-09 4.2718359e-10 -199.9394 0 Loop time of 14.7244 on 1 procs for 1413 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -199.939072897 -199.939395378 -199.939395378 Force two-norm initial, final = 0.228566 6.17969e-12 Force max component initial, final = 0.208274 5.22871e-12 Final line search alpha, max atom move = 1 5.22871e-12 Iterations, force evaluations = 1413 2826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.806 | 13.806 | 13.806 | 0.0 | 93.77 Neigh | 0.11418 | 0.11418 | 0.11418 | 0.0 | 0.78 Comm | 0.22719 | 0.22719 | 0.22719 | 0.0 | 1.54 Output | 0.00081372 | 0.00081372 | 0.00081372 | 0.0 | 0.01 Modify | 0.0028853 | 0.0028853 | 0.0028853 | 0.0 | 0.02 Other | | 0.5729 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74598 ave 74598 max 74598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74598 Ave neighs/atom = 643.086 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 : 2261833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2261833 -199.92694 -199.92694 4.2885042 -10.753416 -1.4280183 25.046947 -199.92694 0 2261900 -199.92702 -199.92702 -0.50767025 -0.61627707 -0.71142812 -0.19530557 -199.92702 0 2262000 -199.92702 -199.92702 -0.038596728 0.035452222 -0.048668595 -0.10257381 -199.92702 0 2262100 -199.92702 -199.92702 0.039154995 0.02692518 -0.11038531 0.20092512 -199.92702 0 2262200 -199.92702 -199.92702 0.018799909 -0.049866676 0.0098129515 0.09645345 -199.92702 0 2262300 -199.92702 -199.92702 -0.0015463733 -0.0090240429 3.7614542e-05 0.0043473084 -199.92702 0 2262400 -199.92702 -199.92702 -0.0012973217 -0.0035972854 -0.0053283459 0.0050336663 -199.92702 0 2262500 -199.92702 -199.92702 -0.00019186131 -0.0048885576 -0.0041716101 0.0084845838 -199.92702 0 2262600 -199.92702 -199.92702 -0.00045734234 -6.784845e-05 -0.00085253488 -0.00045164368 -199.92702 0 2262700 -199.92702 -199.92702 -1.2380363e-06 -2.3296754e-07 1.5002627e-07 -3.6311677e-06 -199.92702 0 2262800 -199.92702 -199.92702 1.6187468e-06 2.2061649e-06 9.3350263e-06 -6.6849509e-06 -199.92702 0 2262900 -199.92702 -199.92702 -8.8874806e-08 -9.5256098e-09 -1.6577543e-07 -9.1323377e-08 -199.92702 0 2263000 -199.92702 -199.92702 -6.60211e-09 6.7963775e-09 -1.8616629e-08 -7.9860782e-09 -199.92702 0 2263004 -199.92702 -199.92702 2.3360585e-09 4.5084734e-09 2.1868349e-09 3.1286709e-10 -199.92702 0 Loop time of 12.15 on 1 procs for 1171 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -199.926937852 -199.927021553 -199.927021553 Force two-norm initial, final = 0.112518 2.6441e-11 Force max component initial, final = 0.101682 1.83046e-11 Final line search alpha, max atom move = 1 1.83046e-11 Iterations, force evaluations = 1171 2341 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.481 | 11.481 | 11.481 | 0.0 | 94.49 Neigh | 0.050758 | 0.050758 | 0.050758 | 0.0 | 0.42 Comm | 0.15135 | 0.15135 | 0.15135 | 0.0 | 1.25 Output | 0.00073099 | 0.00073099 | 0.00073099 | 0.0 | 0.01 Modify | 0.0024383 | 0.0024383 | 0.0024383 | 0.0 | 0.02 Other | | 0.4641 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74602 ave 74602 max 74602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74602 Ave neighs/atom = 643.121 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 : 2263004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2263004 -199.9272 -199.9272 -0.065807661 0.082375597 0.095876249 -0.37567483 -199.9272 0 2263100 -199.92721 -199.92721 0.077133143 -0.043225393 0.11899411 0.15563072 -199.92721 0 2263200 -199.92721 -199.92721 0.0020817122 -0.21372093 0.19872546 0.021240605 -199.92721 0 2263300 -199.92721 -199.92721 -0.049766543 -0.015607144 -0.17752618 0.043833691 -199.92721 0 2263400 -199.92721 -199.92721 0.008178184 -0.0038064991 0.033230113 -0.0048890616 -199.92721 0 2263500 -199.92721 -199.92721 -0.0017135005 -0.0011656737 0.00024234507 -0.004217173 -199.92721 0 2263600 -199.92721 -199.92721 -0.0015093091 -0.007141458 -0.0045806971 0.0071942279 -199.92721 0 2263700 -199.92721 -199.92721 0.0030642496 0.0038611775 0.00092543534 0.0044061359 -199.92721 0 2263800 -199.92721 -199.92721 -0.00011677454 -0.0011336297 -0.00024705853 0.0010303646 -199.92721 0 2263820 -199.92721 -199.92721 -6.8952925e-05 -0.00047559133 5.8257866e-05 0.00021047469 -199.92721 0 Loop time of 8.48786 on 1 procs for 816 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -199.927203802 -199.927210443 -199.927210443 Force two-norm initial, final = 0.00563313 2.26045e-06 Force max component initial, final = 0.00200284 1.93084e-06 Final line search alpha, max atom move = 1 1.93084e-06 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0562 | 8.0562 | 8.0562 | 0.0 | 94.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12747 | 0.12747 | 0.12747 | 0.0 | 1.50 Output | 0.00047493 | 0.00047493 | 0.00047493 | 0.0 | 0.01 Modify | 0.0016887 | 0.0016887 | 0.0016887 | 0.0 | 0.02 Other | | 0.302 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74606 ave 74606 max 74606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74606 Ave neighs/atom = 643.155 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 : 2263820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2263820 -199.93987 -199.93987 -4.3727966 10.887907 1.699137 -25.705434 -199.93987 0 2263900 -199.93996 -199.93996 0.79383533 1.0898843 0.71340767 0.57821403 -199.93996 0 2264000 -199.93996 -199.93996 -0.054785226 -0.11187837 -0.14129923 0.08882193 -199.93996 0 2264100 -199.93996 -199.93996 -0.0087404992 0.038929008 0.026630263 -0.091780769 -199.93996 0 2264200 -199.93996 -199.93996 -0.011547224 0.00065234856 0.00062500582 -0.035919028 -199.93996 0 2264300 -199.93996 -199.93996 0.023906558 0.026484308 0.026445809 0.018789558 -199.93996 0 2264400 -199.93996 -199.93996 -0.00028079364 -0.00064335602 -0.00065138352 0.00045235862 -199.93996 0 2264500 -199.93996 -199.93996 5.0294761e-05 0.00018661652 0.00018855123 -0.00022428347 -199.93996 0 2264600 -199.93996 -199.93996 2.6745962e-05 0.00042806676 5.9717047e-05 -0.00040754592 -199.93996 0 2264700 -199.93996 -199.93996 -6.7568697e-09 -1.0643119e-08 -2.3497879e-09 -7.2777024e-09 -199.93996 0 2264800 -199.93996 -199.93996 -5.0628098e-10 4.7563253e-09 -1.8456652e-09 -4.4295031e-09 -199.93996 0 2264819 -199.93996 -199.93996 -1.5147304e-09 1.685403e-11 -7.1362407e-10 -3.8474211e-09 -199.93996 0 Loop time of 10.4605 on 1 procs for 999 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -199.939872031 -199.939959987 -199.939959987 Force two-norm initial, final = 0.115258 2.29315e-11 Force max component initial, final = 0.104361 1.56204e-11 Final line search alpha, max atom move = 1 1.56204e-11 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8392 | 9.8392 | 9.8392 | 0.0 | 94.06 Neigh | 0.054014 | 0.054014 | 0.054014 | 0.0 | 0.52 Comm | 0.16517 | 0.16517 | 0.16517 | 0.0 | 1.58 Output | 0.0006156 | 0.0006156 | 0.0006156 | 0.0 | 0.01 Modify | 0.010194 | 0.010194 | 0.010194 | 0.0 | 0.10 Other | | 0.3913 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74614 ave 74614 max 74614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74614 Ave neighs/atom = 643.224 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 : 2264819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2264819 -199.96476 -199.96476 -8.8212851 20.818564 3.2174827 -50.499902 -199.96476 0 2264900 -199.96505 -199.96505 1.806124 3.9900578 -0.3557587 1.784073 -199.96505 0 2265000 -199.96508 -199.96508 0.64622329 1.9168764 1.206668 -1.1848745 -199.96508 0 2265100 -199.96508 -199.96508 0.60507934 0.42027113 0.28848283 1.1064841 -199.96508 0 2265200 -199.96508 -199.96508 0.057980211 -0.079000843 0.15787084 0.095070639 -199.96508 0 2265300 -199.96508 -199.96508 -0.091664114 0.0068894663 -0.17399382 -0.10788799 -199.96508 0 2265400 -199.96508 -199.96508 0.027397297 -0.011283079 0.025550712 0.06792426 -199.96508 0 2265500 -199.96508 -199.96508 0.019704972 -0.0066507442 0.037766847 0.027998813 -199.96508 0 2265600 -199.96508 -199.96508 0.003713806 0.004807489 0.01567258 -0.0093386512 -199.96508 0 2265700 -199.96508 -199.96508 0.0096252451 0.0054019503 0.015766975 0.0077068099 -199.96508 0 2265800 -199.96508 -199.96508 0.0012754488 0.00032033733 0.0013598599 0.002146149 -199.96508 0 2265900 -199.96508 -199.96508 -0.00032781529 0.00031025071 -4.0934417e-05 -0.0012527622 -199.96508 0 2265988 -199.96508 -199.96508 -0.00018957201 -0.00010583642 -0.00010516716 -0.00035771246 -199.96508 0 Loop time of 12.5976 on 1 procs for 1169 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -199.964759376 -199.965083496 -199.965083496 Force two-norm initial, final = 0.225312 1.71656e-06 Force max component initial, final = 0.205012 1.45227e-06 Final line search alpha, max atom move = 1 1.45227e-06 Iterations, force evaluations = 1169 2337 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.427 | 11.427 | 11.427 | 0.0 | 90.71 Neigh | 0.35294 | 0.35294 | 0.35294 | 0.0 | 2.80 Comm | 0.21864 | 0.21864 | 0.21864 | 0.0 | 1.74 Output | 0.00066304 | 0.00066304 | 0.00066304 | 0.0 | 0.01 Modify | 0.0023584 | 0.0023584 | 0.0023584 | 0.0 | 0.02 Other | | 0.596 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74630 ave 74630 max 74630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74630 Ave neighs/atom = 643.362 Neighbor list builds = 143 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2265988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2265988 -200.00147 -200.00147 -12.746744 30.267234 5.0603448 -73.56781 -200.00147 0 2266000 -200.00203 -200.00203 13.978944 -1.6715394 12.282591 31.32578 -200.00203 0 2266100 -200.00216 -200.00216 0.35841837 1.4423798 -0.94822547 0.5811008 -200.00216 0 2266200 -200.00217 -200.00217 -0.010658388 -0.066518905 0.028721744 0.0058219985 -200.00217 0 2266300 -200.00217 -200.00217 -0.05223835 -0.2608701 0.0023710892 0.10178397 -200.00217 0 2266400 -200.00217 -200.00217 -0.0089875215 -0.014159207 -0.0052422378 -0.0075611195 -200.00217 0 2266500 -200.00217 -200.00217 0.0040679674 0.001873515 0.00057321662 0.0097571705 -200.00217 0 2266600 -200.00217 -200.00217 0.002241446 0.0023898489 0.0026576189 0.0016768704 -200.00217 0 2266700 -200.00217 -200.00217 -3.5332461e-05 -5.903446e-05 -1.2113365e-05 -3.4849559e-05 -200.00217 0 2266800 -200.00217 -200.00217 -1.0987783e-07 -1.1512405e-07 -1.2063281e-07 -9.3876639e-08 -200.00217 0 2266900 -200.00217 -200.00217 -5.1733042e-09 -6.0214586e-09 -1.2107456e-08 2.6090014e-09 -200.00217 0 2266937 -200.00217 -200.00217 -5.7688035e-09 -2.4981506e-10 -1.4486527e-08 -2.5700681e-09 -200.00217 0 Loop time of 10.0098 on 1 procs for 949 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.00147256 -200.002167107 -200.002167107 Force two-norm initial, final = 0.328199 6.06337e-11 Force max component initial, final = 0.298629 5.87985e-11 Final line search alpha, max atom move = 1 5.87985e-11 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2689 | 9.2689 | 9.2689 | 0.0 | 92.60 Neigh | 0.15524 | 0.15524 | 0.15524 | 0.0 | 1.55 Comm | 0.17221 | 0.17221 | 0.17221 | 0.0 | 1.72 Output | 0.00057077 | 0.00057077 | 0.00057077 | 0.0 | 0.01 Modify | 0.0019064 | 0.0019064 | 0.0019064 | 0.0 | 0.02 Other | | 0.411 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74666 ave 74666 max 74666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74666 Ave neighs/atom = 643.672 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 : 2266937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2266937 -200.04939 -200.04939 -16.428022 38.258627 7.2388488 -94.781541 -200.04939 0 2267000 -200.05051 -200.05051 -0.14713534 -0.22179487 0.33889433 -0.55850547 -200.05051 0 2267100 -200.05055 -200.05055 0.085714367 0.36339717 -0.14836151 0.042107444 -200.05055 0 2267200 -200.05055 -200.05055 -0.15447896 -0.22979538 0.056704356 -0.29034585 -200.05055 0 2267300 -200.05056 -200.05056 0.037574889 0.03944231 0.036370793 0.036911565 -200.05056 0 2267400 -200.05056 -200.05056 0.012340042 -0.10108108 -0.020494865 0.15859607 -200.05056 0 2267500 -200.05056 -200.05056 -0.0042548956 -0.0085334109 -0.0062330193 0.0020017433 -200.05056 0 2267600 -200.05056 -200.05056 0.00039208572 0.00060502572 0.0012090964 -0.00063786494 -200.05056 0 2267626 -200.05056 -200.05056 0.001889039 0.0047239621 0.0018960272 -0.00095287236 -200.05056 0 Loop time of 7.35349 on 1 procs for 689 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.049385116 -200.050555292 -200.050555292 Force two-norm initial, final = 0.421889 2.12321e-05 Force max component initial, final = 0.384685 1.9166e-05 Final line search alpha, max atom move = 1 1.9166e-05 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7479 | 6.7479 | 6.7479 | 0.0 | 91.76 Neigh | 0.18501 | 0.18501 | 0.18501 | 0.0 | 2.52 Comm | 0.11257 | 0.11257 | 0.11257 | 0.0 | 1.53 Output | 0.00040197 | 0.00040197 | 0.00040197 | 0.0 | 0.01 Modify | 0.0013838 | 0.0013838 | 0.0013838 | 0.0 | 0.02 Other | | 0.3062 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74770 ave 74770 max 74770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74770 Ave neighs/atom = 644.569 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2267626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2267626 -200.10753 -200.10753 -19.755787 44.518657 9.7900154 -113.57603 -200.10753 0 2267700 -200.10922 -200.10922 0.056135624 -1.0707366 -0.32397001 1.5631134 -200.10922 0 2267800 -200.10924 -200.10924 -0.61728806 -0.54381102 -0.73683902 -0.57121414 -200.10924 0 2267900 -200.10925 -200.10925 0.026659899 0.28957732 0.16554956 -0.37514719 -200.10925 0 2268000 -200.10925 -200.10925 0.015369751 0.087882761 0.055337862 -0.097111368 -200.10925 0 2268100 -200.10925 -200.10925 0.0032398149 0.033628528 -0.077784435 0.053875353 -200.10925 0 2268200 -200.10925 -200.10925 -0.027726586 0.017872638 -0.020109271 -0.080943126 -200.10925 0 2268300 -200.10925 -200.10925 0.0013043828 0.0035928257 0.0017937256 -0.0014734029 -200.10925 0 2268367 -200.10925 -200.10925 -0.0016905719 -0.0012717632 0.0015301682 -0.0053301207 -200.10925 0 Loop time of 7.91641 on 1 procs for 741 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.107534118 -200.109247112 -200.109247112 Force two-norm initial, final = 0.50388 2.51535e-05 Force max component initial, final = 0.460876 2.1632e-05 Final line search alpha, max atom move = 1 2.1632e-05 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2197 | 7.2197 | 7.2197 | 0.0 | 91.20 Neigh | 0.23666 | 0.23666 | 0.23666 | 0.0 | 2.99 Comm | 0.11227 | 0.11227 | 0.11227 | 0.0 | 1.42 Output | 0.00044298 | 0.00044298 | 0.00044298 | 0.0 | 0.01 Modify | 0.0015368 | 0.0015368 | 0.0015368 | 0.0 | 0.02 Other | | 0.3457 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74790 ave 74790 max 74790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74790 Ave neighs/atom = 644.741 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 : 2268367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2268367 -200.17459 -200.17459 -22.57259 48.461172 12.814671 -128.99362 -200.17459 0 2268400 -200.17666 -200.17666 -5.7025695 14.166577 -21.923342 -9.3509433 -200.17666 0 2268500 -200.17682 -200.17682 -2.2472997 -5.7429201 -2.3903136 1.3913345 -200.17682 0 2268600 -200.17686 -200.17686 0.19248949 0.11913062 0.13521536 0.32312249 -200.17686 0 2268700 -200.17686 -200.17686 -0.12441967 -0.26983961 -0.25807097 0.15465157 -200.17686 0 2268800 -200.17686 -200.17686 -0.020288412 -0.029258494 -0.015010392 -0.01659635 -200.17686 0 2268900 -200.17686 -200.17686 -0.0018646373 0.0064194755 -0.0042461607 -0.0077672266 -200.17686 0 2269000 -200.17686 -200.17686 -0.0054355732 -0.010127757 -0.0027774224 -0.0034015405 -200.17686 0 2269032 -200.17686 -200.17686 0.0052081309 0.0039918048 0.0083672442 0.0032653437 -200.17686 0 Loop time of 7.3218 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 = -200.174594035 -200.176856722 -200.176856722 Force two-norm initial, final = 0.569833 4.01443e-05 Force max component initial, final = 0.52332 3.39387e-05 Final line search alpha, max atom move = 1 3.39387e-05 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4911 | 6.4911 | 6.4911 | 0.0 | 88.65 Neigh | 0.44133 | 0.44133 | 0.44133 | 0.0 | 6.03 Comm | 0.12048 | 0.12048 | 0.12048 | 0.0 | 1.65 Output | 0.00039434 | 0.00039434 | 0.00039434 | 0.0 | 0.01 Modify | 0.0013819 | 0.0013819 | 0.0013819 | 0.0 | 0.02 Other | | 0.2671 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9374 ave 9374 max 9374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74870 ave 74870 max 74870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74870 Ave neighs/atom = 645.431 Neighbor list builds = 142 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 : 2269032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2269032 -200.24877 -200.24877 -25.09321 49.533648 16.001351 -140.81463 -200.24877 0 2269100 -200.2514 -200.2514 2.0534334 4.6863034 8.7174013 -7.2434045 -200.2514 0 2269200 -200.2515 -200.2515 -2.1366192 -1.7968332 -3.5162712 -1.0967531 -200.2515 0 2269300 -200.25153 -200.25153 0.65188242 0.58803825 0.94164868 0.42596033 -200.25153 0 2269400 -200.25153 -200.25153 0.00010515903 -0.47240779 0.35723679 0.11548648 -200.25153 0 2269500 -200.25153 -200.25153 -0.0023335813 -0.0099821122 0.063969451 -0.060988082 -200.25153 0 2269600 -200.25153 -200.25153 -0.0065753437 0.059761942 -0.0036129891 -0.075874984 -200.25153 0 2269700 -200.25153 -200.25153 0.027538874 0.014775367 0.017890418 0.049950836 -200.25153 0 2269800 -200.25153 -200.25153 0.05267174 0.052828896 0.12289367 -0.017707342 -200.25153 0 2269900 -200.25153 -200.25153 0.00016632615 -0.00021354266 0.00082380144 -0.00011128034 -200.25153 0 2270000 -200.25153 -200.25153 -0.00027092263 -0.0026044054 0.0025696863 -0.00077804875 -200.25153 0 2270100 -200.25153 -200.25153 -0.00053878486 -0.00056471649 -0.00056883696 -0.00048280111 -200.25153 0 2270119 -200.25153 -200.25153 -5.6285972e-06 -5.3930351e-06 -5.7122108e-06 -5.7805457e-06 -200.25153 0 Loop time of 12.2032 on 1 procs for 1087 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.248773422 -200.251528624 -200.251528624 Force two-norm initial, final = 0.618187 2.3059e-07 Force max component initial, final = 0.57113 5.47326e-08 Final line search alpha, max atom move = 0.5 2.73663e-08 Iterations, force evaluations = 1087 2174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.639 | 10.639 | 10.639 | 0.0 | 87.19 Neigh | 0.83333 | 0.83333 | 0.83333 | 0.0 | 6.83 Comm | 0.2514 | 0.2514 | 0.2514 | 0.0 | 2.06 Output | 0.00063992 | 0.00063992 | 0.00063992 | 0.0 | 0.01 Modify | 0.010419 | 0.010419 | 0.010419 | 0.0 | 0.09 Other | | 0.468 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74946 ave 74946 max 74946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74946 Ave neighs/atom = 646.086 Neighbor list builds = 302 Dangerous builds = 226 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2270119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2270119 -200.32772 -200.32772 -26.074494 48.036631 20.616712 -146.87682 -200.32772 0 2270200 -200.33074 -200.33074 -1.6379083 -5.4416826 -1.315939 1.8438966 -200.33074 0 2270300 -200.33082 -200.33082 -0.025086598 0.0035137953 -0.056822321 -0.02195127 -200.33082 0 2270400 -200.33082 -200.33082 0.0003333665 -0.014615341 0.0088063978 0.006809043 -200.33082 0 2270500 -200.33082 -200.33082 0.00081470946 0.0076433502 -0.010363831 0.0051646095 -200.33082 0 2270549 -200.33082 -200.33082 -0.0014835912 0.0040949099 -0.0082110548 -0.00033462879 -200.33082 0 Loop time of 4.76643 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 = -200.327721889 -200.33082101 -200.33082101 Force two-norm initial, final = 0.642073 3.72845e-05 Force max component initial, final = 0.595551 3.32854e-05 Final line search alpha, max atom move = 1 3.32854e-05 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2209 | 4.2209 | 4.2209 | 0.0 | 88.55 Neigh | 0.28877 | 0.28877 | 0.28877 | 0.0 | 6.06 Comm | 0.1031 | 0.1031 | 0.1031 | 0.0 | 2.16 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.00 Modify | 0.0090287 | 0.0090287 | 0.0090287 | 0.0 | 0.19 Other | | 0.1444 | | | 3.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9353 ave 9353 max 9353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75010 ave 75010 max 75010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75010 Ave neighs/atom = 646.638 Neighbor list builds = 104 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 : 2270549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2270549 -200.40847 -200.40847 -26.570646 42.59435 25.580278 -147.88657 -200.40847 0 2270600 -200.4113 -200.4113 -0.23756398 -2.6622815 4.3897141 -2.4401245 -200.4113 0 2270700 -200.41167 -200.41167 -6.9228764 -6.5095118 -9.2587368 -5.0003807 -200.41167 0 2270800 -200.41169 -200.41169 0.19098554 0.015674076 0.89698177 -0.33969922 -200.41169 0 2270900 -200.41169 -200.41169 -0.21348171 -0.53356648 0.027953673 -0.13483234 -200.41169 0 2271000 -200.4117 -200.4117 0.055134055 -0.38326198 -0.24713753 0.79580168 -200.4117 0 2271100 -200.4117 -200.4117 0.070130331 0.19678522 0.23387821 -0.22027244 -200.4117 0 2271200 -200.4117 -200.4117 -0.14381942 -0.063882817 -0.041934808 -0.32564063 -200.4117 0 2271300 -200.4117 -200.4117 0.089077231 0.068470383 0.23248281 -0.033721495 -200.4117 0 2271400 -200.4117 -200.4117 -0.0471632 -0.040099086 -0.04053221 -0.060858305 -200.4117 0 2271500 -200.4117 -200.4117 -0.0013256923 -0.00210642 -0.00087334668 -0.00099731023 -200.4117 0 2271600 -200.4117 -200.4117 -0.00029355447 -0.0017649666 -0.00067352076 0.001557824 -200.4117 0 2271700 -200.4117 -200.4117 9.5455167e-09 -1.6735897e-08 -1.225371e-07 1.6790955e-07 -200.4117 0 2271800 -200.4117 -200.4117 3.6195044e-09 2.8862615e-09 5.0515174e-09 2.9207344e-09 -200.4117 0 2271873 -200.4117 -200.4117 7.8436877e-10 -1.8121822e-09 4.1215912e-09 4.3697331e-11 -200.4117 0 Loop time of 14.2625 on 1 procs for 1324 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.408473277 -200.411697305 -200.411697305 Force two-norm initial, final = 0.642592 2.09351e-11 Force max component initial, final = 0.599475 1.67026e-11 Final line search alpha, max atom move = 1 1.67026e-11 Iterations, force evaluations = 1324 2648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.845 | 12.845 | 12.845 | 0.0 | 90.06 Neigh | 0.58806 | 0.58806 | 0.58806 | 0.0 | 4.12 Comm | 0.21965 | 0.21965 | 0.21965 | 0.0 | 1.54 Output | 0.00078773 | 0.00078773 | 0.00078773 | 0.0 | 0.01 Modify | 0.002702 | 0.002702 | 0.002702 | 0.0 | 0.02 Other | | 0.6063 | | | 4.25 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: 74862 ave 74862 max 74862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74862 Ave neighs/atom = 645.362 Neighbor list builds = 184 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2271873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2271873 -200.48748 -200.48748 -25.74811 33.254691 31.114347 -141.61337 -200.48748 0 2271900 -200.49016 -200.49016 -1.81081 -2.7811886 -2.9552437 0.30400246 -200.49016 0 2272000 -200.49052 -200.49052 -0.57276984 -3.0050473 -0.8631921 2.1499299 -200.49052 0 2272100 -200.49053 -200.49053 0.19110492 0.18790152 -0.70710767 1.0925209 -200.49053 0 2272200 -200.49054 -200.49054 -0.0082655178 -0.078408668 -0.70147533 0.75508745 -200.49054 0 2272300 -200.49055 -200.49055 0.030625843 -0.0014312913 -0.061734672 0.15504349 -200.49055 0 2272400 -200.49055 -200.49055 0.0013044698 0.011946502 -0.00067881571 -0.0073542766 -200.49055 0 2272500 -200.49055 -200.49055 -0.00010931141 -1.9578553e-05 -0.002773121 0.0024647654 -200.49055 0 2272600 -200.49055 -200.49055 0.00014426943 -0.00045430685 -0.00061148251 0.0014985977 -200.49055 0 2272700 -200.49055 -200.49055 -1.1041423e-05 1.1897343e-06 -1.6894763e-06 -3.2624528e-05 -200.49055 0 2272800 -200.49055 -200.49055 5.730806e-07 1.1016789e-06 3.5871364e-07 2.5884922e-07 -200.49055 0 2272839 -200.49055 -200.49055 7.6926571e-09 9.8709306e-09 6.5954923e-09 6.6115486e-09 -200.49055 0 Loop time of 10.4666 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 = -200.487479742 -200.490548739 -200.490548739 Force two-norm initial, final = 0.612887 8.35832e-11 Force max component initial, final = 0.573886 3.99823e-11 Final line search alpha, max atom move = 1 3.99823e-11 Iterations, force evaluations = 966 1931 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3961 | 9.3961 | 9.3961 | 0.0 | 89.77 Neigh | 0.46334 | 0.46334 | 0.46334 | 0.0 | 4.43 Comm | 0.16043 | 0.16043 | 0.16043 | 0.0 | 1.53 Output | 0.0087049 | 0.0087049 | 0.0087049 | 0.0 | 0.08 Modify | 0.010134 | 0.010134 | 0.010134 | 0.0 | 0.10 Other | | 0.4278 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74822 ave 74822 max 74822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74822 Ave neighs/atom = 645.017 Neighbor list builds = 144 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 : 2272839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2272839 -200.56078 -200.56078 -23.415762 20.851351 37.495677 -128.59431 -200.56078 0 2272900 -200.56326 -200.56326 -3.1813835 -10.73851 4.4038094 -3.2094501 -200.56326 0 2273000 -200.5634 -200.5634 0.13876158 -2.6535808 1.9712898 1.0985757 -200.5634 0 2273100 -200.56341 -200.56341 0.25489433 0.32106779 0.65001281 -0.20639761 -200.56341 0 2273200 -200.56341 -200.56341 -0.045919018 0.045276147 -0.070734695 -0.11229851 -200.56341 0 2273300 -200.56341 -200.56341 0.13027986 0.39449079 -0.1200156 0.11636439 -200.56341 0 2273400 -200.56341 -200.56341 0.019191803 0.0088164255 0.049940493 -0.0011815107 -200.56341 0 2273500 -200.56341 -200.56341 0.003854777 0.0096831215 -0.0086983742 0.010579584 -200.56341 0 2273600 -200.56341 -200.56341 4.7180412e-05 0.00010630234 -0.00016507273 0.00020031163 -200.56341 0 2273700 -200.56341 -200.56341 4.2186227e-06 1.1253701e-05 -5.6430094e-06 7.0451765e-06 -200.56341 0 2273800 -200.56341 -200.56341 2.1411328e-08 7.8412253e-08 3.3986386e-09 -1.7576908e-08 -200.56341 0 2273900 -200.56341 -200.56341 3.8656309e-10 -1.8040419e-10 2.9037e-10 1.0497235e-09 -200.56341 0 2274000 -200.56341 -200.56341 -1.1828204e-09 -2.0275399e-09 9.7794717e-10 -2.4988684e-09 -200.56341 0 2274022 -200.56341 -200.56341 3.3849567e-10 8.1361514e-10 -1.3269507e-09 1.5288225e-09 -200.56341 0 Loop time of 12.7627 on 1 procs for 1183 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.560784296 -200.563411626 -200.563411626 Force two-norm initial, final = 0.558592 9.26927e-12 Force max component initial, final = 0.52099 6.19565e-12 Final line search alpha, max atom move = 1 6.19565e-12 Iterations, force evaluations = 1183 2366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.656 | 11.656 | 11.656 | 0.0 | 91.33 Neigh | 0.45632 | 0.45632 | 0.45632 | 0.0 | 3.58 Comm | 0.19408 | 0.19408 | 0.19408 | 0.0 | 1.52 Output | 0.0007236 | 0.0007236 | 0.0007236 | 0.0 | 0.01 Modify | 0.0023806 | 0.0023806 | 0.0023806 | 0.0 | 0.02 Other | | 0.4531 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74882 ave 74882 max 74882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74882 Ave neighs/atom = 645.534 Neighbor list builds = 158 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2274022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2274022 -200.62438 -200.62438 -19.979718 5.4027197 44.180763 -109.52264 -200.62438 0 2274100 -200.62617 -200.62617 -6.1286428 -5.1713041 -10.33995 -2.8746742 -200.62617 0 2274200 -200.62631 -200.62631 5.7899032 4.4952208 9.4520187 3.4224701 -200.62631 0 2274300 -200.62635 -200.62635 -0.22116809 0.059100115 -0.31410385 -0.40850053 -200.62635 0 2274400 -200.62636 -200.62636 -0.18114881 -1.1412304 0.41319238 0.18459161 -200.62636 0 2274500 -200.62636 -200.62636 -0.022016057 -0.024140276 -0.018232195 -0.0236757 -200.62636 0 2274600 -200.62636 -200.62636 -0.00026852065 -0.00033266506 -0.00018219571 -0.00029070118 -200.62636 0 2274700 -200.62636 -200.62636 -9.7722116e-06 -7.0521889e-06 -1.1840137e-05 -1.0424309e-05 -200.62636 0 2274755 -200.62636 -200.62636 7.5560904e-09 -1.6440791e-09 1.4950334e-08 9.3620165e-09 -200.62636 0 Loop time of 8.51385 on 1 procs for 733 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.624378121 -200.626356452 -200.626356452 Force two-norm initial, final = 0.486872 1.09594e-08 Force max component initial, final = 0.443621 2.81626e-09 Final line search alpha, max atom move = 1 2.81626e-09 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2712 | 7.2712 | 7.2712 | 0.0 | 85.40 Neigh | 0.78287 | 0.78287 | 0.78287 | 0.0 | 9.20 Comm | 0.15402 | 0.15402 | 0.15402 | 0.0 | 1.81 Output | 0.00039864 | 0.00039864 | 0.00039864 | 0.0 | 0.00 Modify | 0.0014913 | 0.0014913 | 0.0014913 | 0.0 | 0.02 Other | | 0.3039 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74902 ave 74902 max 74902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74902 Ave neighs/atom = 645.707 Neighbor list builds = 280 Dangerous builds = 201 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2274755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2274755 -200.67481 -200.67481 -15.573298 -11.938653 50.764907 -85.546147 -200.67481 0 2274800 -200.67599 -200.67599 4.8578182 3.7554705 2.1957092 8.6222747 -200.67599 0 2274900 -200.67604 -200.67604 -1.3701614 -2.2331908 -1.4540587 -0.4232346 -200.67604 0 2275000 -200.67606 -200.67606 -0.10943492 -0.14470073 -0.046259083 -0.13734495 -200.67606 0 2275100 -200.67606 -200.67606 -0.085349365 -0.17219118 -0.065475316 -0.0183816 -200.67606 0 2275200 -200.67607 -200.67607 -0.093622255 -0.055902101 -0.19498352 -0.029981145 -200.67607 0 2275300 -200.67607 -200.67607 -0.0066041386 -0.0045748385 -0.014224121 -0.0010134567 -200.67607 0 2275400 -200.67607 -200.67607 0.001708268 0.025214463 0.0022445409 -0.0223342 -200.67607 0 2275491 -200.67607 -200.67607 3.7010807e-07 1.3098127e-05 -1.0469444e-05 -1.5183586e-06 -200.67607 0 Loop time of 8.10893 on 1 procs for 736 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.674806105 -200.67606504 -200.67606504 Force two-norm initial, final = 0.411672 4.61295e-07 Force max component initial, final = 0.34644 9.85623e-08 Final line search alpha, max atom move = 0.5 4.92812e-08 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2777 | 7.2777 | 7.2777 | 0.0 | 89.75 Neigh | 0.37426 | 0.37426 | 0.37426 | 0.0 | 4.62 Comm | 0.14355 | 0.14355 | 0.14355 | 0.0 | 1.77 Output | 0.00039768 | 0.00039768 | 0.00039768 | 0.0 | 0.00 Modify | 0.001507 | 0.001507 | 0.001507 | 0.0 | 0.02 Other | | 0.3115 | | | 3.84 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: 74930 ave 74930 max 74930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74930 Ave neighs/atom = 645.948 Neighbor list builds = 136 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 : 2275491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2275491 -200.70977 -200.70977 -10.503521 -29.096247 56.130317 -58.544632 -200.70977 0 2275500 -200.71019 -200.71019 8.7681782 -7.8558212 23.654616 10.50574 -200.71019 0 2275600 -200.7104 -200.7104 -0.048023963 -0.22078514 0.33254812 -0.25583487 -200.7104 0 2275700 -200.71041 -200.71041 -0.25657433 -0.49128743 -0.065107719 -0.21332786 -200.71041 0 2275800 -200.71041 -200.71041 -0.23918924 -0.28706115 -0.080984113 -0.34952246 -200.71041 0 2275900 -200.71041 -200.71041 -0.058063744 -0.055879555 0.50043159 -0.61874327 -200.71041 0 2276000 -200.71041 -200.71041 0.017123933 0.0073496122 -0.0032227116 0.0472449 -200.71041 0 2276100 -200.71041 -200.71041 0.0075692994 0.019646464 0.020832742 -0.017771308 -200.71041 0 2276200 -200.71041 -200.71041 -0.0014454967 -0.02347729 0.017784128 0.0013566716 -200.71041 0 2276225 -200.71041 -200.71041 0.00043236808 -0.0010262934 -0.00069579196 0.0030191896 -200.71041 0 Loop time of 7.98061 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 = -200.709769369 -200.710410092 -200.710410092 Force two-norm initial, final = 0.352248 1.53582e-05 Force max component initial, final = 0.237057 1.22271e-05 Final line search alpha, max atom move = 1 1.22271e-05 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2134 | 7.2134 | 7.2134 | 0.0 | 90.39 Neigh | 0.33159 | 0.33159 | 0.33159 | 0.0 | 4.15 Comm | 0.1228 | 0.1228 | 0.1228 | 0.0 | 1.54 Output | 0.00044012 | 0.00044012 | 0.00044012 | 0.0 | 0.01 Modify | 0.0015042 | 0.0015042 | 0.0015042 | 0.0 | 0.02 Other | | 0.3108 | | | 3.89 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: 74834 ave 74834 max 74834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74834 Ave neighs/atom = 645.121 Neighbor list builds = 106 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 : 2276225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2276225 -200.72865 -200.72865 -5.3790995 -44.682809 59.695433 -31.149923 -200.72865 0 2276300 -200.72889 -200.72889 -0.2911041 -0.13220929 1.0470663 -1.7881693 -200.72889 0 2276400 -200.7289 -200.7289 0.33588492 -0.076700573 1.5798454 -0.49549008 -200.7289 0 2276500 -200.7289 -200.7289 -0.0040437436 -0.050010702 0.027744639 0.010134832 -200.7289 0 2276600 -200.7289 -200.7289 -0.0021117787 -0.0044361042 0.012101438 -0.01400067 -200.7289 0 2276700 -200.7289 -200.7289 -0.0011828522 8.5376347e-05 -0.0032347394 -0.00039919339 -200.7289 0 2276800 -200.7289 -200.7289 0.00032504783 0.0011514664 -0.0012442927 0.0010679698 -200.7289 0 2276833 -200.7289 -200.7289 0.00098936017 0.0013968362 0.0013301943 0.00024105006 -200.7289 0 Loop time of 6.49563 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 = -200.728654843 -200.728901622 -200.728901622 Force two-norm initial, final = 0.328267 8.02089e-06 Force max component initial, final = 0.241694 5.65682e-06 Final line search alpha, max atom move = 1 5.65682e-06 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9568 | 5.9568 | 5.9568 | 0.0 | 91.71 Neigh | 0.21487 | 0.21487 | 0.21487 | 0.0 | 3.31 Comm | 0.096779 | 0.096779 | 0.096779 | 0.0 | 1.49 Output | 0.00033879 | 0.00033879 | 0.00033879 | 0.0 | 0.01 Modify | 0.0012407 | 0.0012407 | 0.0012407 | 0.0 | 0.02 Other | | 0.2256 | | | 3.47 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: 74834 ave 74834 max 74834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74834 Ave neighs/atom = 645.121 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 : 2276833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2276833 -200.73264 -200.73264 -0.91537709 -57.720722 61.276574 -6.301983 -200.73264 0 2276900 -200.73275 -200.73275 -0.52388683 -0.50924713 -0.45989809 -0.60251527 -200.73275 0 2277000 -200.73275 -200.73275 -0.10785351 -0.12141824 -0.1062681 -0.095874169 -200.73275 0 2277100 -200.73275 -200.73275 -0.13972009 -0.16528317 -0.14537842 -0.10849868 -200.73275 0 2277200 -200.73275 -200.73275 -0.020206591 0.0056959285 -0.0076894723 -0.05862623 -200.73275 0 2277300 -200.73275 -200.73275 -0.0091516797 -0.019338446 -0.0070580581 -0.0010585351 -200.73275 0 2277400 -200.73275 -200.73275 0.00013829438 -0.0019561374 0.0018402775 0.00053074305 -200.73275 0 2277500 -200.73275 -200.73275 -8.8540195e-06 0.00018762924 -0.00016924456 -4.494674e-05 -200.73275 0 2277600 -200.73275 -200.73275 -1.2604535e-06 -1.9586072e-06 -1.2370421e-06 -5.8571101e-07 -200.73275 0 2277700 -200.73275 -200.73275 1.1695524e-07 -5.8121151e-08 1.1701621e-07 2.9197067e-07 -200.73275 0 2277725 -200.73275 -200.73275 -8.2832834e-09 2.5146338e-08 8.3229307e-08 -1.332255e-07 -200.73275 0 Loop time of 9.30075 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 = -200.732644233 -200.732748368 -200.732748368 Force two-norm initial, final = 0.341854 6.8709e-10 Force max component initial, final = 0.248085 5.39388e-10 Final line search alpha, max atom move = 1 5.39388e-10 Iterations, force evaluations = 892 1783 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6652 | 8.6652 | 8.6652 | 0.0 | 93.17 Neigh | 0.085033 | 0.085033 | 0.085033 | 0.0 | 0.91 Comm | 0.12955 | 0.12955 | 0.12955 | 0.0 | 1.39 Output | 0.00055718 | 0.00055718 | 0.00055718 | 0.0 | 0.01 Modify | 0.01001 | 0.01001 | 0.01001 | 0.0 | 0.11 Other | | 0.4104 | | | 4.41 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: 74798 ave 74798 max 74798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74798 Ave neighs/atom = 644.81 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2277725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2277725 -200.72447 -200.72447 1.9694733 -66.834942 59.545426 13.197937 -200.72447 0 2277800 -200.72461 -200.72461 -0.073957501 0.46232704 0.22891276 -0.91311231 -200.72461 0 2277900 -200.72461 -200.72461 0.11426615 0.2220257 0.26164086 -0.14086811 -200.72461 0 2277990 -200.72461 -200.72461 0.011680805 0.020951834 0.015802247 -0.0017116644 -200.72461 0 Loop time of 2.79357 on 1 procs for 265 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.724471665 -200.724610506 -200.724610506 Force two-norm initial, final = 0.366526 0.000117008 Force max component initial, final = 0.270586 8.48616e-05 Final line search alpha, max atom move = 1 8.48616e-05 Iterations, force evaluations = 265 530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6266 | 2.6266 | 2.6266 | 0.0 | 94.02 Neigh | 0.046792 | 0.046792 | 0.046792 | 0.0 | 1.67 Comm | 0.037911 | 0.037911 | 0.037911 | 0.0 | 1.36 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.00 Modify | 0.0005517 | 0.0005517 | 0.0005517 | 0.0 | 0.02 Other | | 0.08163 | | | 2.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74410 ave 74410 max 74410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74410 Ave neighs/atom = 641.466 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2277990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2277990 -200.72705 -200.72705 -0.79063851 0.24873218 1.9158428 -4.5364905 -200.72705 0 2278000 -200.72705 -200.72705 0.10356727 0.13395283 -0.23313285 0.40988184 -200.72705 0 2278100 -200.72705 -200.72705 -0.012868806 0.1899399 -0.052144432 -0.17640188 -200.72705 0 2278200 -200.72705 -200.72705 -0.072990823 -0.097709566 -0.040159289 -0.081103615 -200.72705 0 2278300 -200.72705 -200.72705 0.0028876233 0.0016717751 0.0047191404 0.0022719543 -200.72705 0 2278400 -200.72705 -200.72705 0.00018900873 0.0025092037 -0.0026010723 0.00065889479 -200.72705 0 2278500 -200.72705 -200.72705 9.3055644e-09 -1.8003548e-07 1.6791622e-07 4.0035954e-08 -200.72705 0 2278568 -200.72705 -200.72705 2.9606522e-10 2.1386109e-10 -6.9771088e-11 7.4410565e-10 -200.72705 0 Loop time of 6.02117 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 = -200.727051574 -200.727054667 -200.727054667 Force two-norm initial, final = 0.0202622 1.57668e-11 Force max component initial, final = 0.0183665 3.01264e-12 Final line search alpha, max atom move = 1 3.01264e-12 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6999 | 5.6999 | 5.6999 | 0.0 | 94.66 Neigh | 0.01588 | 0.01588 | 0.01588 | 0.0 | 0.26 Comm | 0.061488 | 0.061488 | 0.061488 | 0.0 | 1.02 Output | 0.00032425 | 0.00032425 | 0.00032425 | 0.0 | 0.01 Modify | 0.0011613 | 0.0011613 | 0.0011613 | 0.0 | 0.02 Other | | 0.2424 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74458 ave 74458 max 74458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74458 Ave neighs/atom = 641.879 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2278568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2278568 -200.71052 -200.71052 4.9137495 -70.143907 56.697178 28.187977 -200.71052 0 2278600 -200.71073 -200.71073 -1.0076279 0.19936664 -1.905791 -1.3164593 -200.71073 0 2278700 -200.71075 -200.71075 -0.01730109 -0.037533199 -0.081133362 0.066763292 -200.71075 0 2278800 -200.71075 -200.71075 -0.013286094 -0.021366861 -0.010172016 -0.0083194049 -200.71075 0 2278900 -200.71075 -200.71075 -0.031860189 -0.037078505 -0.029626588 -0.028875475 -200.71075 0 2278999 -200.71075 -200.71075 0.0017539886 0.0020189452 0.0028698635 0.00037315701 -200.71075 0 Loop time of 4.58552 on 1 procs for 431 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.710517 -200.710750681 -200.710750681 Force two-norm initial, final = 0.383289 1.43562e-05 Force max component initial, final = 0.283984 1.16153e-05 Final line search alpha, max atom move = 1 1.16153e-05 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1808 | 4.1808 | 4.1808 | 0.0 | 91.17 Neigh | 0.14136 | 0.14136 | 0.14136 | 0.0 | 3.08 Comm | 0.068208 | 0.068208 | 0.068208 | 0.0 | 1.49 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.00 Modify | 0.00087762 | 0.00087762 | 0.00087762 | 0.0 | 0.02 Other | | 0.194 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74186 ave 74186 max 74186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74186 Ave neighs/atom = 639.534 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 : 2278999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2278999 -200.68934 -200.68934 7.0796312 -67.088833 51.374735 36.952991 -200.68934 0 2279000 -200.68944 -200.68944 -9.6842641 -8.7720655 -0.82752576 -19.453201 -200.68944 0 2279100 -200.68964 -200.68964 -0.31992278 -0.59842863 -0.33564334 -0.025696371 -200.68964 0 2279200 -200.68964 -200.68964 -0.032268438 -0.36949862 0.14164235 0.13105096 -200.68964 0 2279300 -200.68965 -200.68965 0.23960724 0.13824692 0.33056887 0.25000594 -200.68965 0 2279400 -200.68965 -200.68965 0.0030420798 0.016168631 0.0047876844 -0.011830076 -200.68965 0 2279500 -200.68965 -200.68965 -0.021747791 -0.002001572 0.026994061 -0.090235862 -200.68965 0 2279600 -200.68965 -200.68965 0.00040686618 -0.00038447575 0.0017949443 -0.00018987001 -200.68965 0 2279700 -200.68965 -200.68965 -0.00075381772 0.00025599222 -0.0013717814 -0.001145664 -200.68965 0 2279800 -200.68965 -200.68965 0.0010505459 0.001781268 0.0003023534 0.0010680162 -200.68965 0 2279900 -200.68965 -200.68965 0.00026106296 -0.00027175467 0.00054584382 0.00050909973 -200.68965 0 2280000 -200.68965 -200.68965 -2.2157505e-05 -6.093198e-05 7.628933e-06 -1.3169468e-05 -200.68965 0 2280100 -200.68965 -200.68965 -1.1598866e-05 -1.2717935e-05 -1.3834151e-05 -8.2445122e-06 -200.68965 0 2280200 -200.68965 -200.68965 4.1572965e-10 -8.7325488e-10 3.5842732e-10 1.7620165e-09 -200.68965 0 2280300 -200.68965 -200.68965 1.9687356e-09 1.5607927e-09 4.7788261e-10 3.8675315e-09 -200.68965 0 2280301 -200.68965 -200.68965 -4.4218416e-10 -9.7997204e-10 -9.041508e-10 5.5757035e-10 -200.68965 0 Loop time of 13.6175 on 1 procs for 1302 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.689337633 -200.689645557 -200.689645557 Force two-norm initial, final = 0.374625 6.30822e-12 Force max component initial, final = 0.271626 3.96948e-12 Final line search alpha, max atom move = 1 3.96948e-12 Iterations, force evaluations = 1302 2604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.726 | 12.726 | 12.726 | 0.0 | 93.46 Neigh | 0.12959 | 0.12959 | 0.12959 | 0.0 | 0.95 Comm | 0.24017 | 0.24017 | 0.24017 | 0.0 | 1.76 Output | 0.0008049 | 0.0008049 | 0.0008049 | 0.0 | 0.01 Modify | 0.0025904 | 0.0025904 | 0.0025904 | 0.0 | 0.02 Other | | 0.5179 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73942 ave 73942 max 73942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73942 Ave neighs/atom = 637.431 Neighbor list builds = 38 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2280301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2280301 -200.66697 -200.66697 7.3906218 -61.067551 44.044509 39.194907 -200.66697 0 2280400 -200.66728 -200.66728 0.6177597 1.7250486 0.29397899 -0.16574846 -200.66728 0 2280500 -200.66728 -200.66728 -0.050312092 0.10584043 0.020297803 -0.27707451 -200.66728 0 2280600 -200.66729 -200.66729 -0.13512095 -0.0069131297 -0.061032884 -0.33741683 -200.66729 0 2280700 -200.66729 -200.66729 0.019314954 0.02846407 0.012180467 0.017300324 -200.66729 0 2280800 -200.66729 -200.66729 -0.004883035 0.00081902991 0.016176366 -0.031644501 -200.66729 0 2280900 -200.66729 -200.66729 -0.00024003341 0.00059090416 -0.00026186168 -0.0010491427 -200.66729 0 2281000 -200.66729 -200.66729 -0.00059864557 -0.00051596513 -0.00060523163 -0.00067473995 -200.66729 0 2281100 -200.66729 -200.66729 -5.4997692e-06 -1.5739059e-06 -9.4840498e-06 -5.441352e-06 -200.66729 0 2281200 -200.66729 -200.66729 3.1959838e-08 1.6420617e-08 3.5874198e-08 4.3584698e-08 -200.66729 0 2281300 -200.66729 -200.66729 6.8590028e-11 3.2956264e-09 -4.6040115e-09 1.5141552e-09 -200.66729 0 2281302 -200.66729 -200.66729 -1.0658646e-09 -1.7216919e-09 -8.4776757e-10 -6.2813439e-10 -200.66729 0 Loop time of 10.6119 on 1 procs for 1001 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.666970855 -200.667285671 -200.667285671 Force two-norm initial, final = 0.345174 1.07608e-11 Force max component initial, final = 0.24726 6.97393e-12 Final line search alpha, max atom move = 1 6.97393e-12 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9373 | 9.9373 | 9.9373 | 0.0 | 93.64 Neigh | 0.13593 | 0.13593 | 0.13593 | 0.0 | 1.28 Comm | 0.16046 | 0.16046 | 0.16046 | 0.0 | 1.51 Output | 0.0005765 | 0.0005765 | 0.0005765 | 0.0 | 0.01 Modify | 0.0020273 | 0.0020273 | 0.0020273 | 0.0 | 0.02 Other | | 0.3756 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73890 ave 73890 max 73890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73890 Ave neighs/atom = 636.983 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 : 2281302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2281302 -200.64649 -200.64649 6.5282801 -51.131473 35.206599 35.509714 -200.64649 0 2281400 -200.64673 -200.64673 -0.09077222 0.78764011 1.4892554 -2.5492122 -200.64673 0 2281500 -200.64674 -200.64674 1.0131751 1.412789 0.69561094 0.93112522 -200.64674 0 2281600 -200.64674 -200.64674 -0.23177757 -0.37500888 -0.21089954 -0.10942431 -200.64674 0 2281700 -200.64674 -200.64674 0.0084374651 0.011282985 0.0053800228 0.0086493877 -200.64674 0 2281800 -200.64674 -200.64674 -0.0040112618 0.0030480162 0.0048355881 -0.01991739 -200.64674 0 2281900 -200.64674 -200.64674 -0.00086459643 -0.0016409965 -0.00060082733 -0.00035196542 -200.64674 0 2282000 -200.64674 -200.64674 6.401053e-06 -2.0974566e-05 -4.7522836e-05 8.7700562e-05 -200.64674 0 2282052 -200.64674 -200.64674 -8.8544315e-08 -1.3586405e-07 -8.3314137e-08 -4.6454759e-08 -200.64674 0 Loop time of 8.02343 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 = linesearch alpha is zero Energy initial, next-to-last, final = -200.646494385 -200.64674213 -200.64674213 Force two-norm initial, final = 0.291068 8.07569e-09 Force max component initial, final = 0.207039 1.90936e-09 Final line search alpha, max atom move = 0.5 9.54682e-10 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3706 | 7.3706 | 7.3706 | 0.0 | 91.86 Neigh | 0.22472 | 0.22472 | 0.22472 | 0.0 | 2.80 Comm | 0.1442 | 0.1442 | 0.1442 | 0.0 | 1.80 Output | 0.00042963 | 0.00042963 | 0.00042963 | 0.0 | 0.01 Modify | 0.0015144 | 0.0015144 | 0.0015144 | 0.0 | 0.02 Other | | 0.2819 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74074 ave 74074 max 74074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74074 Ave neighs/atom = 638.569 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 : 2282052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2282052 -200.63028 -200.63028 5.4944158 -37.877832 25.458608 28.902472 -200.63028 0 2282100 -200.63042 -200.63042 -0.52148766 -0.71252864 -0.12345769 -0.72847664 -200.63042 0 2282200 -200.63043 -200.63043 -0.32459682 -0.16113614 -0.34199997 -0.47065434 -200.63043 0 2282300 -200.63043 -200.63043 -0.15581247 -0.27655656 -0.01791996 -0.17296089 -200.63043 0 2282400 -200.63043 -200.63043 0.13528737 -0.0036644827 0.31130587 0.098220723 -200.63043 0 2282500 -200.63043 -200.63043 0.02152026 0.055008627 0.0017237772 0.0078283752 -200.63043 0 2282600 -200.63043 -200.63043 0.0076452436 0.045223497 -0.0085957818 -0.013691984 -200.63043 0 2282700 -200.63043 -200.63043 0.0067576188 0.0042288398 0.013352358 0.0026916583 -200.63043 0 2282800 -200.63043 -200.63043 -0.007077201 -0.010642581 -0.0076891612 -0.0028998606 -200.63043 0 2282900 -200.63043 -200.63043 0.0047349178 0.0055670956 0.0046566221 0.0039810357 -200.63043 0 2283000 -200.63043 -200.63043 0.002319796 0.001426763 0.0010832312 0.0044493937 -200.63043 0 2283100 -200.63043 -200.63043 -0.00076988469 -0.0020086898 -0.0011880191 0.00088705487 -200.63043 0 2283200 -200.63043 -200.63043 -0.0019323841 0.0015268076 -0.0039516992 -0.0033722607 -200.63043 0 2283300 -200.63043 -200.63043 -2.6828494e-05 -0.00021236383 -0.00016252038 0.00029439872 -200.63043 0 2283400 -200.63043 -200.63043 0.00083722152 0.00051372166 0.0014314366 0.00056650626 -200.63043 0 2283500 -200.63043 -200.63043 1.8331745e-07 1.4893165e-05 1.3940551e-05 -2.8283764e-05 -200.63043 0 2283600 -200.63043 -200.63043 1.8907007e-07 -1.2341763e-07 2.8756203e-07 4.030658e-07 -200.63043 0 2283700 -200.63043 -200.63043 -3.2126722e-09 4.4778209e-09 -2.2056287e-08 7.9404499e-09 -200.63043 0 2283800 -200.63043 -200.63043 -8.0830214e-10 -1.7148043e-09 -1.696129e-10 -5.4048918e-10 -200.63043 0 2283900 -200.63043 -200.63043 3.0181168e-10 -5.0757459e-11 1.2537061e-09 -2.9751354e-10 -200.63043 0 2283915 -200.63043 -200.63043 1.8286872e-10 1.9609654e-10 3.2804217e-10 2.446744e-11 -200.63043 0 Loop time of 19.6446 on 1 procs for 1863 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.630275709 -200.630429423 -200.630429423 Force two-norm initial, final = 0.219991 1.79653e-12 Force max component initial, final = 0.153382 1.32824e-12 Final line search alpha, max atom move = 1 1.32824e-12 Iterations, force evaluations = 1863 3726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.352 | 18.352 | 18.352 | 0.0 | 93.42 Neigh | 0.16211 | 0.16211 | 0.16211 | 0.0 | 0.83 Comm | 0.34184 | 0.34184 | 0.34184 | 0.0 | 1.74 Output | 0.0011299 | 0.0011299 | 0.0011299 | 0.0 | 0.01 Modify | 0.003814 | 0.003814 | 0.003814 | 0.0 | 0.02 Other | | 0.7835 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73850 ave 73850 max 73850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73850 Ave neighs/atom = 636.638 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2283915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2283915 -200.61999 -200.61999 3.6078273 -22.940465 15.272605 18.491342 -200.61999 0 2284000 -200.62005 -200.62005 -0.014854584 -0.012527915 0.30888685 -0.34092269 -200.62005 0 2284100 -200.62005 -200.62005 -0.055087084 -0.096226004 -0.0058448869 -0.063190362 -200.62005 0 2284200 -200.62005 -200.62005 -0.019715181 -0.095072893 0.067017251 -0.031089901 -200.62005 0 2284300 -200.62005 -200.62005 -0.019030784 0.0032807022 -0.042079361 -0.018293693 -200.62005 0 2284400 -200.62005 -200.62005 -0.030973754 0.006093674 -0.067029469 -0.031985468 -200.62005 0 2284500 -200.62005 -200.62005 -0.0016283943 -0.0043991152 0.013476446 -0.013962514 -200.62005 0 2284600 -200.62005 -200.62005 0.00051128437 -0.0028021163 0.0032432017 0.0010927677 -200.62005 0 2284700 -200.62005 -200.62005 -0.00029418314 -0.00044055243 -0.00051594649 7.3949501e-05 -200.62005 0 2284712 -200.62005 -200.62005 -0.00011327159 -0.00015149919 3.6478146e-06 -0.00019196338 -200.62005 0 Loop time of 8.41445 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 = -200.619989792 -200.620053173 -200.620053173 Force two-norm initial, final = 0.135232 1.82671e-06 Force max component initial, final = 0.0928991 7.77335e-07 Final line search alpha, max atom move = 1 7.77335e-07 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8041 | 7.8041 | 7.8041 | 0.0 | 92.75 Neigh | 0.090435 | 0.090435 | 0.090435 | 0.0 | 1.07 Comm | 0.15309 | 0.15309 | 0.15309 | 0.0 | 1.82 Output | 0.00046992 | 0.00046992 | 0.00046992 | 0.0 | 0.01 Modify | 0.0015905 | 0.0015905 | 0.0015905 | 0.0 | 0.02 Other | | 0.3648 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73882 ave 73882 max 73882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73882 Ave neighs/atom = 636.914 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 : 2284712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2284712 -200.6166 -200.6166 0.94165226 -7.728347 4.7729403 5.7803635 -200.6166 0 2284800 -200.61661 -200.61661 0.19704323 -0.023518146 0.24539767 0.36925017 -200.61661 0 2284900 -200.61661 -200.61661 -0.0073632491 -0.014160379 0.099165984 -0.10709535 -200.61661 0 2285000 -200.61661 -200.61661 -0.012867812 -0.024862296 0.020666257 -0.034407397 -200.61661 0 2285057 -200.61661 -200.61661 0.0036891424 0.0036805208 -0.0092282935 0.0166152 -200.61661 0 Loop time of 3.64391 on 1 procs for 345 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.616602251 -200.616610618 -200.616610618 Force two-norm initial, final = 0.0439679 0.000101119 Force max component initial, final = 0.0312973 6.72853e-05 Final line search alpha, max atom move = 1 6.72853e-05 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.443 | 3.443 | 3.443 | 0.0 | 94.49 Neigh | 0.015618 | 0.015618 | 0.015618 | 0.0 | 0.43 Comm | 0.046229 | 0.046229 | 0.046229 | 0.0 | 1.27 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.00 Modify | 0.00072193 | 0.00072193 | 0.00072193 | 0.0 | 0.02 Other | | 0.1382 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73842 ave 73842 max 73842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73842 Ave neighs/atom = 636.569 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 : 2285057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2285057 -200.62042 -200.62042 -0.98962094 8.3661379 -5.7025483 -5.6324525 -200.62042 0 2285100 -200.62043 -200.62043 0.19259514 0.39496592 -0.44794863 0.63076813 -200.62043 0 2285200 -200.62043 -200.62043 0.0836714 0.053139341 0.15945876 0.038416098 -200.62043 0 2285300 -200.62043 -200.62043 0.016199209 0.014480878 0.0030414515 0.031075296 -200.62043 0 2285400 -200.62043 -200.62043 0.0074947701 0.019174873 0.076904853 -0.073595415 -200.62043 0 2285500 -200.62043 -200.62043 -0.0096809389 -0.0079685588 -0.0094602599 -0.011613998 -200.62043 0 2285600 -200.62043 -200.62043 -0.00077187668 -0.003174251 0.00023543806 0.00062318291 -200.62043 0 2285700 -200.62043 -200.62043 6.4287875e-05 0.00027179355 3.2487942e-05 -0.00011141786 -200.62043 0 2285800 -200.62043 -200.62043 1.2932821e-06 7.1184877e-05 -9.6295411e-05 2.8990381e-05 -200.62043 0 2285900 -200.62043 -200.62043 1.6728705e-06 2.1873621e-06 2.2660748e-06 5.6517468e-07 -200.62043 0 2286000 -200.62043 -200.62043 2.3506341e-06 1.2119335e-06 5.8312841e-07 5.2568403e-06 -200.62043 0 2286100 -200.62043 -200.62043 1.399815e-06 -2.7209648e-06 5.213417e-06 1.7069928e-06 -200.62043 0 2286154 -200.62043 -200.62043 1.7033337e-08 -3.8718639e-08 6.7531099e-08 2.228755e-08 -200.62043 0 Loop time of 11.4744 on 1 procs for 1097 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.620421131 -200.62043039 -200.62043039 Force two-norm initial, final = 0.0473042 1.58437e-09 Force max component initial, final = 0.0338805 4.18556e-10 Final line search alpha, max atom move = 0.5 2.09278e-10 Iterations, force evaluations = 1097 2193 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.839 | 10.839 | 10.839 | 0.0 | 94.46 Neigh | 0.019649 | 0.019649 | 0.019649 | 0.0 | 0.17 Comm | 0.18951 | 0.18951 | 0.18951 | 0.0 | 1.65 Output | 0.00062943 | 0.00062943 | 0.00062943 | 0.0 | 0.01 Modify | 0.0022357 | 0.0022357 | 0.0022357 | 0.0 | 0.02 Other | | 0.4238 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73898 ave 73898 max 73898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73898 Ave neighs/atom = 637.052 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2286154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2286154 -200.63107 -200.63107 -3.5765099 23.669154 -15.959885 -18.438799 -200.63107 0 2286200 -200.63113 -200.63113 0.49227593 -0.012058616 0.6405674 0.84831901 -200.63113 0 2286300 -200.63114 -200.63114 0.15476635 -0.26966363 0.091896424 0.64206625 -200.63114 0 2286400 -200.63114 -200.63114 0.46227074 0.39969622 0.71397939 0.27313659 -200.63114 0 2286500 -200.63114 -200.63114 0.11347071 -0.062648931 0.14947095 0.25359012 -200.63114 0 2286600 -200.63114 -200.63114 -0.0010476242 -0.00053663409 -0.024958188 0.02235195 -200.63114 0 2286700 -200.63114 -200.63114 0.020610435 -0.03110926 0.054317751 0.038622814 -200.63114 0 2286800 -200.63114 -200.63114 -0.0053735331 0.028903016 -0.046709506 0.001685891 -200.63114 0 2286874 -200.63114 -200.63114 -0.0092140679 -0.010562864 -0.001579461 -0.015499878 -200.63114 0 Loop time of 7.61308 on 1 procs for 720 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.631074293 -200.631138956 -200.631138956 Force two-norm initial, final = 0.138461 7.70769e-05 Force max component initial, final = 0.0958525 6.27725e-05 Final line search alpha, max atom move = 1 6.27725e-05 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1039 | 7.1039 | 7.1039 | 0.0 | 93.31 Neigh | 0.081455 | 0.081455 | 0.081455 | 0.0 | 1.07 Comm | 0.13594 | 0.13594 | 0.13594 | 0.0 | 1.79 Output | 0.00044298 | 0.00044298 | 0.00044298 | 0.0 | 0.01 Modify | 0.0014994 | 0.0014994 | 0.0014994 | 0.0 | 0.02 Other | | 0.2899 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9371 ave 9371 max 9371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74082 ave 74082 max 74082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74082 Ave neighs/atom = 638.638 Neighbor list builds = 29 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 : 2286874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2286874 -200.64754 -200.64754 -5.2640143 38.199788 -25.873842 -28.117989 -200.64754 0 2286900 -200.64768 -200.64768 7.4444813 4.9078428 6.1664704 11.259131 -200.64768 0 2287000 -200.64769 -200.64769 0.20135603 0.53523012 0.1294797 -0.060641726 -200.64769 0 2287100 -200.64769 -200.64769 -0.006159928 -0.25174852 0.023527716 0.20974102 -200.64769 0 2287200 -200.6477 -200.6477 0.2184375 0.15731813 0.4391831 0.058811265 -200.6477 0 2287300 -200.6477 -200.6477 0.13511912 0.072283443 0.12905686 0.20401706 -200.6477 0 2287400 -200.6477 -200.6477 -0.14998073 -0.19265837 -0.16146984 -0.095813985 -200.6477 0 2287500 -200.6477 -200.6477 0.054555466 0.01759232 -0.018338772 0.16441285 -200.6477 0 2287600 -200.6477 -200.6477 -0.0051517079 0.0024505509 0.033399901 -0.051305576 -200.6477 0 2287700 -200.6477 -200.6477 -0.0001296679 -6.3534863e-05 -0.00026420437 -6.126448e-05 -200.6477 0 2287800 -200.6477 -200.6477 2.7411376e-05 2.1829895e-05 4.4642086e-05 1.5762146e-05 -200.6477 0 2287900 -200.6477 -200.6477 -1.2573859e-07 6.0344158e-07 -5.6070123e-07 -4.1995612e-07 -200.6477 0 2288000 -200.6477 -200.6477 -4.9795319e-10 -9.8810899e-09 8.9624462e-09 -5.7521581e-10 -200.6477 0 2288100 -200.6477 -200.6477 1.184736e-10 2.4648912e-11 5.319511e-11 2.7757677e-10 -200.6477 0 2288122 -200.6477 -200.6477 2.4148402e-10 1.9239355e-10 -3.5265291e-11 5.6732382e-10 -200.6477 0 Loop time of 13.1317 on 1 procs for 1248 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.647542864 -200.647696495 -200.647696495 Force two-norm initial, final = 0.220024 2.90136e-12 Force max component initial, final = 0.154693 2.29757e-12 Final line search alpha, max atom move = 1 2.29757e-12 Iterations, force evaluations = 1248 2496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.289 | 12.289 | 12.289 | 0.0 | 93.58 Neigh | 0.079342 | 0.079342 | 0.079342 | 0.0 | 0.60 Comm | 0.22387 | 0.22387 | 0.22387 | 0.0 | 1.70 Output | 0.00074601 | 0.00074601 | 0.00074601 | 0.0 | 0.01 Modify | 0.0025914 | 0.0025914 | 0.0025914 | 0.0 | 0.02 Other | | 0.5361 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9370 ave 9370 max 9370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74066 ave 74066 max 74066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74066 Ave neighs/atom = 638.5 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2288122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2288122 -200.66812 -200.66812 -6.9040645 50.367707 -35.540234 -35.539666 -200.66812 0 2288200 -200.66834 -200.66834 0.72485504 0.93955499 0.98824739 0.24676274 -200.66834 0 2288300 -200.66836 -200.66836 -0.034578482 -2.3148663 0.68317749 1.5279533 -200.66836 0 2288400 -200.66836 -200.66836 -0.0567922 0.022338736 -0.16638901 -0.026326327 -200.66836 0 2288500 -200.66836 -200.66836 0.013605275 0.0010178963 -0.0010369064 0.040834835 -200.66836 0 2288600 -200.66836 -200.66836 -0.01701823 -0.012314677 -0.014405339 -0.024334674 -200.66836 0 2288700 -200.66836 -200.66836 -0.0082828148 -0.021702947 -0.010277618 0.0071321206 -200.66836 0 2288800 -200.66836 -200.66836 0.0075061673 -0.021378553 0.014008292 0.029888763 -200.66836 0 2288900 -200.66836 -200.66836 -0.01792275 -0.014463651 -0.023003322 -0.016301277 -200.66836 0 2289000 -200.66836 -200.66836 3.8610406e-05 0.0020793996 -0.00124636 -0.00071720841 -200.66836 0 2289100 -200.66836 -200.66836 0.0016424492 0.00029605341 0.0027685339 0.0018627604 -200.66836 0 2289200 -200.66836 -200.66836 -0.003445346 -0.00089837716 -0.0043290117 -0.0051086492 -200.66836 0 2289300 -200.66836 -200.66836 -0.0005596984 -0.00027037466 -0.00063125385 -0.0007774667 -200.66836 0 2289400 -200.66836 -200.66836 6.1468394e-05 -0.0003407148 0.00022868912 0.00029643086 -200.66836 0 2289500 -200.66836 -200.66836 -0.00027288277 -0.00026354021 -0.00034327984 -0.00021182827 -200.66836 0 2289600 -200.66836 -200.66836 -7.3158414e-06 5.5913019e-06 -1.8083084e-05 -9.4557422e-06 -200.66836 0 2289700 -200.66836 -200.66836 3.0714256e-07 7.5719186e-06 -3.2550508e-06 -3.3954401e-06 -200.66836 0 2289800 -200.66836 -200.66836 1.9625688e-06 3.0218312e-06 8.9822948e-07 1.9676456e-06 -200.66836 0 2289889 -200.66836 -200.66836 -2.6127094e-08 -2.4224926e-08 -2.5957008e-08 -2.8199347e-08 -200.66836 0 Loop time of 18.7328 on 1 procs for 1767 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.668115526 -200.668362863 -200.668362863 Force two-norm initial, final = 0.289572 4.30044e-10 Force max component initial, final = 0.203958 1.142e-10 Final line search alpha, max atom move = 1 1.142e-10 Iterations, force evaluations = 1767 3532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.481 | 17.481 | 17.481 | 0.0 | 93.32 Neigh | 0.2412 | 0.2412 | 0.2412 | 0.0 | 1.29 Comm | 0.30187 | 0.30187 | 0.30187 | 0.0 | 1.61 Output | 0.0010121 | 0.0010121 | 0.0010121 | 0.0 | 0.01 Modify | 0.011777 | 0.011777 | 0.011777 | 0.0 | 0.06 Other | | 0.6963 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73898 ave 73898 max 73898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73898 Ave neighs/atom = 637.052 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 : 2289889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2289889 -200.69038 -200.69038 -7.3438293 60.017113 -43.811153 -38.237448 -200.69038 0 2289900 -200.6906 -200.6906 2.9361556 11.569343 -8.4392985 5.6784221 -200.6906 0 2290000 -200.69068 -200.69068 0.5528255 0.4930666 0.41022629 0.75518361 -200.69068 0 2290100 -200.69069 -200.69069 0.18882837 0.26180873 0.23541279 0.069263602 -200.69069 0 2290200 -200.69069 -200.69069 0.047085922 0.16632289 0.093795942 -0.11886107 -200.69069 0 2290300 -200.69069 -200.69069 -0.010376754 -0.032164364 -0.0024868385 0.0035209408 -200.69069 0 2290400 -200.69069 -200.69069 0.0024990703 -0.0099855901 -0.0073662435 0.024849044 -200.69069 0 2290500 -200.69069 -200.69069 0.00074359817 0.0028803618 -0.015127992 0.014478425 -200.69069 0 2290600 -200.69069 -200.69069 0.0010654078 0.0012141076 0.00087660151 0.0011055142 -200.69069 0 2290700 -200.69069 -200.69069 1.034964e-05 8.4931835e-06 1.1388992e-05 1.1166744e-05 -200.69069 0 2290800 -200.69069 -200.69069 -6.8639136e-08 8.2640901e-08 -2.3865413e-08 -2.646929e-07 -200.69069 0 2290900 -200.69069 -200.69069 7.1894843e-09 1.7007897e-08 3.4185226e-10 4.2187036e-09 -200.69069 0 2290942 -200.69069 -200.69069 -1.4966135e-09 1.6472176e-10 -3.2313241e-09 -1.4232381e-09 -200.69069 0 Loop time of 11.1531 on 1 procs for 1053 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.690382165 -200.690687151 -200.690687151 Force two-norm initial, final = 0.339801 1.68016e-11 Force max component initial, final = 0.243018 1.30869e-11 Final line search alpha, max atom move = 1 1.30869e-11 Iterations, force evaluations = 1053 2105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.375 | 10.375 | 10.375 | 0.0 | 93.03 Neigh | 0.20251 | 0.20251 | 0.20251 | 0.0 | 1.82 Comm | 0.1667 | 0.1667 | 0.1667 | 0.0 | 1.49 Output | 0.00063205 | 0.00063205 | 0.00063205 | 0.0 | 0.01 Modify | 0.0021336 | 0.0021336 | 0.0021336 | 0.0 | 0.02 Other | | 0.4059 | | | 3.64 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: 73978 ave 73978 max 73978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73978 Ave neighs/atom = 637.741 Neighbor list builds = 58 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2290942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2290942 -200.7113 -200.7113 -6.9738146 65.74117 -50.996289 -35.666324 -200.7113 0 2291000 -200.71158 -200.71158 1.4552424 2.2161715 2.6380215 -0.4884658 -200.71158 0 2291100 -200.71159 -200.71159 0.72217133 1.3821553 0.20250311 0.58185563 -200.71159 0 2291200 -200.7116 -200.7116 -0.068882105 -0.53164054 -0.39439995 0.71939417 -200.7116 0 2291300 -200.7116 -200.7116 -0.0055222332 0.0094258751 -0.0050245358 -0.020968039 -200.7116 0 2291400 -200.7116 -200.7116 -0.0072196057 -0.0051162241 0.0040290473 -0.02057164 -200.7116 0 2291500 -200.7116 -200.7116 9.7613892e-05 0.0025336227 0.002125699 -0.0043664801 -200.7116 0 2291568 -200.7116 -200.7116 0.0017577365 -0.00012942262 0.0013404468 0.0040621854 -200.7116 0 Loop time of 6.68141 on 1 procs for 626 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.711299135 -200.711597183 -200.711597183 Force two-norm initial, final = 0.367682 2.37797e-05 Force max component initial, final = 0.266182 1.64491e-05 Final line search alpha, max atom move = 1 1.64491e-05 Iterations, force evaluations = 626 1251 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1789 | 6.1789 | 6.1789 | 0.0 | 92.48 Neigh | 0.1661 | 0.1661 | 0.1661 | 0.0 | 2.49 Comm | 0.11252 | 0.11252 | 0.11252 | 0.0 | 1.68 Output | 0.00034237 | 0.00034237 | 0.00034237 | 0.0 | 0.01 Modify | 0.0012567 | 0.0012567 | 0.0012567 | 0.0 | 0.02 Other | | 0.2223 | | | 3.33 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: 74154 ave 74154 max 74154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74154 Ave neighs/atom = 639.259 Neighbor list builds = 52 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2291568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2291568 -200.72728 -200.72728 -5.3226444 67.886477 -56.588254 -27.266157 -200.72728 0 2291600 -200.72749 -200.72749 -4.9865586 -2.7241222 -10.978714 -1.25684 -200.72749 0 2291700 -200.7275 -200.7275 0.41537608 -0.37191945 0.94320838 0.67483932 -200.7275 0 2291800 -200.7275 -200.7275 0.18689058 0.025433764 0.54527492 -0.010036943 -200.7275 0 2291900 -200.7275 -200.7275 0.10622922 0.2527965 -0.22624837 0.29213953 -200.7275 0 2292000 -200.7275 -200.7275 -0.095236215 -0.059828518 -0.11793571 -0.10794442 -200.7275 0 2292100 -200.7275 -200.7275 0.0079265454 0.0049379789 0.0071919175 0.01164974 -200.7275 0 2292200 -200.7275 -200.7275 0.0010631434 0.0011454867 0.00079449889 0.0012494447 -200.7275 0 2292300 -200.7275 -200.7275 0.00013705084 0.00016341329 0.00012398539 0.00012375384 -200.7275 0 2292364 -200.7275 -200.7275 -2.2196253e-09 3.7594353e-09 -5.7520977e-09 -4.6662134e-09 -200.7275 0 Loop time of 8.40436 on 1 procs for 796 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.727276294 -200.727499793 -200.727499793 Force two-norm initial, final = 0.37513 8.04621e-10 Force max component initial, final = 0.274855 1.78134e-10 Final line search alpha, max atom move = 1 1.78134e-10 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8524 | 7.8524 | 7.8524 | 0.0 | 93.43 Neigh | 0.11149 | 0.11149 | 0.11149 | 0.0 | 1.33 Comm | 0.1375 | 0.1375 | 0.1375 | 0.0 | 1.64 Output | 0.0004952 | 0.0004952 | 0.0004952 | 0.0 | 0.01 Modify | 0.0016639 | 0.0016639 | 0.0016639 | 0.0 | 0.02 Other | | 0.3008 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74354 ave 74354 max 74354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74354 Ave neighs/atom = 640.983 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 : 2292364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2292364 -200.7345 -200.7345 -2.3479753 65.265572 -60.189984 -12.119514 -200.7345 0 2292400 -200.73463 -200.73463 0.056433978 0.42041923 -0.16915321 -0.081964087 -200.73463 0 2292500 -200.73463 -200.73463 -0.12532282 -0.17887673 -0.14943064 -0.047661088 -200.73463 0 2292600 -200.73464 -200.73464 0.0029839766 -9.9797207e-05 0.026826554 -0.017774827 -200.73464 0 2292700 -200.73464 -200.73464 0.014073627 -0.012900978 0.012665361 0.042456498 -200.73464 0 2292800 -200.73464 -200.73464 -0.0029620916 -0.003817772 -0.0030827548 -0.0019857481 -200.73464 0 2292900 -200.73464 -200.73464 0.00097311974 -0.0006430381 0.001232303 0.0023300944 -200.73464 0 2293000 -200.73464 -200.73464 -0.00073314038 -0.00021435462 -0.00036407815 -0.0016209884 -200.73464 0 2293070 -200.73464 -200.73464 -8.3506001e-07 7.9244196e-06 -8.46919e-06 -1.9604096e-06 -200.73464 0 Loop time of 7.4323 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.734504454 -200.734635134 -200.734635134 Force two-norm initial, final = 0.362938 1.21727e-06 Force max component initial, final = 0.264232 2.58221e-07 Final line search alpha, max atom move = 0.5 1.2911e-07 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9226 | 6.9226 | 6.9226 | 0.0 | 93.14 Neigh | 0.051427 | 0.051427 | 0.051427 | 0.0 | 0.69 Comm | 0.14324 | 0.14324 | 0.14324 | 0.0 | 1.93 Output | 0.00040388 | 0.00040388 | 0.00040388 | 0.0 | 0.01 Modify | 0.0014429 | 0.0014429 | 0.0014429 | 0.0 | 0.02 Other | | 0.3132 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74690 ave 74690 max 74690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74690 Ave neighs/atom = 643.879 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2293070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2293070 -200.72945 -200.72945 1.6942334 57.62016 -61.669936 9.1324759 -200.72945 0 2293100 -200.72955 -200.72955 0.95713669 -1.1498498 1.3528419 2.668418 -200.72955 0 2293200 -200.72956 -200.72956 0.1254847 0.065363388 0.21770334 0.09338736 -200.72956 0 2293300 -200.72956 -200.72956 -0.0061916703 0.18932911 -0.061857258 -0.14604686 -200.72956 0 2293400 -200.72956 -200.72956 0.04019523 0.10169408 0.10573843 -0.086846821 -200.72956 0 2293500 -200.72956 -200.72956 -0.0049898712 -0.0037018696 -0.005454167 -0.0058135771 -200.72956 0 2293600 -200.72956 -200.72956 -0.0016848119 -0.00012253472 0.0046465111 -0.009578412 -200.72956 0 2293700 -200.72956 -200.72956 0.0003032415 0.00036254931 0.00046000928 8.7165922e-05 -200.72956 0 2293800 -200.72956 -200.72956 3.4109038e-07 -9.5245875e-06 3.38621e-05 -2.3314241e-05 -200.72956 0 2293843 -200.72956 -200.72956 -6.708047e-06 -7.1970577e-06 -7.0554394e-06 -5.8716439e-06 -200.72956 0 Loop time of 8.09536 on 1 procs for 773 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.729445548 -200.72955712 -200.72955712 Force two-norm initial, final = 0.34381 7.04382e-08 Force max component initial, final = 0.249671 2.91272e-08 Final line search alpha, max atom move = 0.5 1.45636e-08 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.618 | 7.618 | 7.618 | 0.0 | 94.10 Neigh | 0.031199 | 0.031199 | 0.031199 | 0.0 | 0.39 Comm | 0.14015 | 0.14015 | 0.14015 | 0.0 | 1.73 Output | 0.00043797 | 0.00043797 | 0.00043797 | 0.0 | 0.01 Modify | 0.0015512 | 0.0015512 | 0.0015512 | 0.0 | 0.02 Other | | 0.3041 | | | 3.76 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: 74722 ave 74722 max 74722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74722 Ave neighs/atom = 644.155 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2293843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2293843 -200.70944 -200.70944 6.6100813 45.894096 -60.793781 34.729929 -200.70944 0 2293900 -200.70971 -200.70971 -0.13473324 0.053726111 -0.31880267 -0.13912315 -200.70971 0 2294000 -200.70972 -200.70972 -0.20734818 -0.0047650865 -0.31140167 -0.30587779 -200.70972 0 2294100 -200.70972 -200.70972 0.06390542 -0.075416232 0.17684501 0.090287481 -200.70972 0 2294200 -200.70972 -200.70972 -0.00079918487 0.012135203 -0.00091412841 -0.01361863 -200.70972 0 2294300 -200.70972 -200.70972 -0.0065571096 -0.0036646486 -0.0079953854 -0.0080112949 -200.70972 0 2294324 -200.70972 -200.70972 -4.6868727e-05 -3.6448444e-05 -3.5767068e-05 -6.839067e-05 -200.70972 0 Loop time of 5.16912 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 = -200.709443916 -200.709724235 -200.709724235 Force two-norm initial, final = 0.34019 4.08565e-07 Force max component initial, final = 0.246128 2.7686e-07 Final line search alpha, max atom move = 1 2.7686e-07 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.695 | 4.695 | 4.695 | 0.0 | 90.83 Neigh | 0.16793 | 0.16793 | 0.16793 | 0.0 | 3.25 Comm | 0.096949 | 0.096949 | 0.096949 | 0.0 | 1.88 Output | 0.00031185 | 0.00031185 | 0.00031185 | 0.0 | 0.01 Modify | 0.00098538 | 0.00098538 | 0.00098538 | 0.0 | 0.02 Other | | 0.2079 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74814 ave 74814 max 74814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74814 Ave neighs/atom = 644.948 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 : 2294324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2294324 -200.67331 -200.67331 12.056335 29.898789 -57.518622 63.788838 -200.67331 0 2294400 -200.67399 -200.67399 0.46530382 -2.452402 3.8366868 0.011626653 -200.67399 0 2294500 -200.67402 -200.67402 -0.065977811 -0.41639027 -0.010912256 0.22936909 -200.67402 0 2294600 -200.67402 -200.67402 0.38147712 0.09076549 0.56839084 0.48527504 -200.67402 0 2294700 -200.67402 -200.67402 -0.078593834 -0.038584876 -0.14118935 -0.05600728 -200.67402 0 2294800 -200.67402 -200.67402 -0.015413079 -0.02819333 -0.0048661309 -0.013179775 -200.67402 0 2294900 -200.67402 -200.67402 -0.038614728 -0.057140113 -0.033302646 -0.025401425 -200.67402 0 2295000 -200.67402 -200.67402 -0.0068633773 -0.005452673 -0.0064247543 -0.0087127046 -200.67402 0 2295100 -200.67402 -200.67402 0.00036745567 0.00035641854 0.00024206849 0.00050387999 -200.67402 0 2295165 -200.67402 -200.67402 -0.00011251626 -0.00010123102 -0.00017234277 -6.3974985e-05 -200.67402 0 Loop time of 9.01606 on 1 procs for 841 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.67330954 -200.67401968 -200.67401968 Force two-norm initial, final = 0.371921 8.81146e-07 Force max component initial, final = 0.258267 6.98074e-07 Final line search alpha, max atom move = 1 6.98074e-07 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2081 | 8.2081 | 8.2081 | 0.0 | 91.04 Neigh | 0.24477 | 0.24477 | 0.24477 | 0.0 | 2.71 Comm | 0.19656 | 0.19656 | 0.19656 | 0.0 | 2.18 Output | 0.00044489 | 0.00044489 | 0.00044489 | 0.0 | 0.00 Modify | 0.0017357 | 0.0017357 | 0.0017357 | 0.0 | 0.02 Other | | 0.3644 | | | 4.04 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: 74890 ave 74890 max 74890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74890 Ave neighs/atom = 645.603 Neighbor list builds = 80 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2295165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2295165 -200.6217 -200.6217 16.991221 11.736487 -52.767305 92.00448 -200.6217 0 2295200 -200.62297 -200.62297 0.17581911 -3.4173148 2.5865886 1.3581835 -200.62297 0 2295300 -200.62307 -200.62307 0.30795059 1.1789527 -0.43830677 0.1832059 -200.62307 0 2295400 -200.62307 -200.62307 -0.17432821 -0.26811141 -0.022858403 -0.23201483 -200.62307 0 2295500 -200.62307 -200.62307 0.3843461 0.46647502 0.45756441 0.22899886 -200.62307 0 2295600 -200.62307 -200.62307 0.14867817 0.098256233 0.13572647 0.21205182 -200.62307 0 2295700 -200.62307 -200.62307 0.0012728457 0.08419564 -0.052040175 -0.028336928 -200.62307 0 2295800 -200.62307 -200.62307 0.017429995 0.011245557 0.030709238 0.01033519 -200.62307 0 2295900 -200.62307 -200.62307 -0.010317537 -0.010077615 -0.0086223121 -0.012252684 -200.62307 0 2295947 -200.62307 -200.62307 1.0829018e-06 6.7703607e-06 -1.9543812e-06 -1.5672741e-06 -200.62307 0 Loop time of 8.41283 on 1 procs for 782 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.621698451 -200.623069256 -200.623069256 Force two-norm initial, final = 0.438565 2.99565e-07 Force max component initial, final = 0.372544 6.07409e-08 Final line search alpha, max atom move = 1 6.07409e-08 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7021 | 7.7021 | 7.7021 | 0.0 | 91.55 Neigh | 0.25216 | 0.25216 | 0.25216 | 0.0 | 3.00 Comm | 0.12508 | 0.12508 | 0.12508 | 0.0 | 1.49 Output | 0.00047922 | 0.00047922 | 0.00047922 | 0.0 | 0.01 Modify | 0.0016112 | 0.0016112 | 0.0016112 | 0.0 | 0.02 Other | | 0.3314 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74886 ave 74886 max 74886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74886 Ave neighs/atom = 645.569 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 : 2295947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2295947 -200.55696 -200.55696 21.540642 -6.3428713 -46.736066 117.70086 -200.55696 0 2296000 -200.55901 -200.55901 -0.78968215 0.57284869 -1.5931328 -1.3487624 -200.55901 0 2296100 -200.55909 -200.55909 0.014923568 -0.048380667 0.10466892 -0.011517545 -200.55909 0 2296200 -200.55909 -200.55909 -0.017410909 -0.070520165 -0.06706877 0.085356208 -200.55909 0 2296300 -200.55909 -200.55909 0.02014267 0.024171608 0.0071136499 0.029142753 -200.55909 0 2296400 -200.55909 -200.55909 0.00015865143 -0.0016374877 0.0012974325 0.00081600947 -200.55909 0 2296500 -200.55909 -200.55909 0.00022379948 0.00018776769 0.00013278454 0.00035084621 -200.55909 0 2296594 -200.55909 -200.55909 5.9320478e-07 3.5407998e-07 1.0669078e-06 3.5862651e-07 -200.55909 0 Loop time of 6.95085 on 1 procs for 647 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 = -200.556961451 -200.559093417 -200.559093417 Force two-norm initial, final = 0.522259 5.6463e-09 Force max component initial, final = 0.476663 4.32238e-09 Final line search alpha, max atom move = 1 4.32238e-09 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3277 | 6.3277 | 6.3277 | 0.0 | 91.03 Neigh | 0.22219 | 0.22219 | 0.22219 | 0.0 | 3.20 Comm | 0.1298 | 0.1298 | 0.1298 | 0.0 | 1.87 Output | 0.00037551 | 0.00037551 | 0.00037551 | 0.0 | 0.01 Modify | 0.001318 | 0.001318 | 0.001318 | 0.0 | 0.02 Other | | 0.2695 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74858 ave 74858 max 74858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74858 Ave neighs/atom = 645.328 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2296594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2296594 -200.48265 -200.48265 25.042369 -23.172001 -40.020414 138.31952 -200.48265 0 2296600 -200.48446 -200.48446 -0.29844227 3.6399269 -3.9218105 -0.61344318 -200.48446 0 2296700 -200.48544 -200.48544 1.09849 -3.0788649 2.5453245 3.8290105 -200.48544 0 2296800 -200.48546 -200.48546 0.27678359 0.24782033 0.33385786 0.24867259 -200.48546 0 2296900 -200.48546 -200.48546 -0.36963685 -0.4085564 -0.55455323 -0.14580092 -200.48546 0 2297000 -200.48547 -200.48547 0.06009679 1.4663057 -0.26956118 -1.0164542 -200.48547 0 2297100 -200.48547 -200.48547 0.20719709 0.334667 0.17527255 0.11165173 -200.48547 0 2297200 -200.48547 -200.48547 0.021881016 0.022882552 0.03991229 0.002848205 -200.48547 0 2297300 -200.48547 -200.48547 -0.0089681855 -0.013784923 -0.0021618777 -0.010957756 -200.48547 0 2297400 -200.48547 -200.48547 -0.00089018163 0.0053413667 -0.0031395894 -0.0048723222 -200.48547 0 2297500 -200.48547 -200.48547 -0.00089416255 -0.0010662791 -0.0013342835 -0.0002819251 -200.48547 0 2297600 -200.48547 -200.48547 -5.3320192e-05 8.9936749e-06 0.00029735782 -0.00046631207 -200.48547 0 2297680 -200.48547 -200.48547 2.4286491e-07 2.1575351e-07 3.6285334e-07 1.4998787e-07 -200.48547 0 Loop time of 11.6354 on 1 procs for 1086 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.482645944 -200.485465908 -200.485465908 Force two-norm initial, final = 0.601023 4.12951e-08 Force max component initial, final = 0.56027 9.12513e-09 Final line search alpha, max atom move = 0.5 4.56256e-09 Iterations, force evaluations = 1086 2172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.655 | 10.655 | 10.655 | 0.0 | 91.57 Neigh | 0.27866 | 0.27866 | 0.27866 | 0.0 | 2.39 Comm | 0.18482 | 0.18482 | 0.18482 | 0.0 | 1.59 Output | 0.0006175 | 0.0006175 | 0.0006175 | 0.0 | 0.01 Modify | 0.0022001 | 0.0022001 | 0.0022001 | 0.0 | 0.02 Other | | 0.5144 | | | 4.42 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: 74866 ave 74866 max 74866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74866 Ave neighs/atom = 645.397 Neighbor list builds = 105 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 : 2297680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2297680 -200.40286 -200.40286 27.521955 -36.319671 -33.184416 152.06995 -200.40286 0 2297700 -200.40569 -200.40569 -1.183676 1.1872894 2.9169439 -7.6552613 -200.40569 0 2297800 -200.40609 -200.40609 -3.0172766 1.2595313 -5.7442243 -4.5671368 -200.40609 0 2297900 -200.40613 -200.40613 0.074279048 0.15854642 -0.093389793 0.15768052 -200.40613 0 2298000 -200.40613 -200.40613 0.29777219 0.45092471 0.61367061 -0.17127875 -200.40613 0 2298100 -200.40613 -200.40613 -0.03114918 -0.090154184 0.047367857 -0.050661213 -200.40613 0 2298200 -200.40613 -200.40613 -0.040193199 -0.059555613 -0.039159011 -0.021864973 -200.40613 0 2298300 -200.40613 -200.40613 -0.043124135 -0.061591421 -0.017858438 -0.049922545 -200.40613 0 2298400 -200.40613 -200.40613 0.0038953626 0.0046514136 0.016765602 -0.0097309282 -200.40613 0 2298500 -200.40613 -200.40613 -0.00083599741 -0.00070547113 -0.0011524262 -0.0006500949 -200.40613 0 2298600 -200.40613 -200.40613 -0.000243246 0.00059059487 -0.00035992372 -0.00096040915 -200.40613 0 2298700 -200.40613 -200.40613 7.809795e-08 -3.2694999e-06 3.1528872e-06 3.5090654e-07 -200.40613 0 2298800 -200.40613 -200.40613 -6.7176923e-08 1.1457327e-07 8.4190559e-08 -4.0029459e-07 -200.40613 0 2298900 -200.40613 -200.40613 -3.3883742e-08 -6.4532084e-08 2.4703215e-08 -6.1822357e-08 -200.40613 0 2299000 -200.40613 -200.40613 4.876657e-09 -4.1655573e-08 3.7087896e-08 1.9197648e-08 -200.40613 0 2299100 -200.40613 -200.40613 -6.2305843e-10 1.1692993e-09 9.4177149e-10 -3.9802461e-09 -200.40613 0 2299200 -200.40613 -200.40613 3.8265107e-10 1.0749717e-09 -1.577209e-10 2.3070241e-10 -200.40613 0 2299253 -200.40613 -200.40613 -3.849644e-10 -8.7770087e-11 -7.9559986e-10 -2.7152324e-10 -200.40613 0 Loop time of 16.8089 on 1 procs for 1573 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.402858442 -200.406132212 -200.406132212 Force two-norm initial, final = 0.65862 3.52703e-12 Force max component initial, final = 0.616109 3.22437e-12 Final line search alpha, max atom move = 1 3.22437e-12 Iterations, force evaluations = 1573 3145 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.474 | 15.474 | 15.474 | 0.0 | 92.06 Neigh | 0.47302 | 0.47302 | 0.47302 | 0.0 | 2.81 Comm | 0.27345 | 0.27345 | 0.27345 | 0.0 | 1.63 Output | 0.00091243 | 0.00091243 | 0.00091243 | 0.0 | 0.01 Modify | 0.0031912 | 0.0031912 | 0.0031912 | 0.0 | 0.02 Other | | 0.5842 | | | 3.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74866 ave 74866 max 74866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74866 Ave neighs/atom = 645.397 Neighbor list builds = 146 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 : 2299253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2299253 -200.3216 -200.3216 28.408979 -46.199599 -27.247227 158.67376 -200.3216 0 2299300 -200.32487 -200.32487 -2.035947 -1.5487026 -0.97796668 -3.5811716 -200.32487 0 2299400 -200.32502 -200.32502 0.77821565 1.1542349 0.48382421 0.69658783 -200.32502 0 2299500 -200.32502 -200.32502 0.15893244 -0.53426043 0.21885945 0.7921983 -200.32502 0 2299600 -200.32502 -200.32502 0.24454376 0.024195311 0.19575116 0.51368481 -200.32502 0 2299700 -200.32502 -200.32502 0.016329701 0.0094290776 0.0048910321 0.034668993 -200.32502 0 2299800 -200.32502 -200.32502 -0.084212112 -0.0079199862 -0.10139796 -0.14331839 -200.32502 0 2299900 -200.32503 -200.32503 0.013619306 0.011373735 0.014888745 0.014595438 -200.32503 0 2300000 -200.32503 -200.32503 -0.024346079 -0.023202953 -0.016535709 -0.033299575 -200.32503 0 2300100 -200.32503 -200.32503 -5.1173021e-05 -3.028355e-05 -4.910591e-05 -7.4129603e-05 -200.32503 0 2300200 -200.32503 -200.32503 -1.7237128e-05 -1.6739613e-05 -2.2744797e-05 -1.2226973e-05 -200.32503 0 2300300 -200.32503 -200.32503 -9.3378133e-07 -1.0745411e-06 -7.8720232e-07 -9.3960056e-07 -200.32503 0 2300400 -200.32503 -200.32503 1.0216225e-08 3.6283226e-08 -2.0266421e-08 1.4631872e-08 -200.32503 0 2300500 -200.32503 -200.32503 -2.0580815e-09 2.1965613e-09 -1.3519281e-08 5.1484751e-09 -200.32503 0 2300554 -200.32503 -200.32503 -1.9780493e-10 -2.9847953e-10 -3.3109704e-10 3.6161791e-11 -200.32503 0 Loop time of 13.9002 on 1 procs for 1301 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.321595718 -200.325025015 -200.325025015 Force two-norm initial, final = 0.689968 2.73865e-12 Force max component initial, final = 0.643032 1.34217e-12 Final line search alpha, max atom move = 1 1.34217e-12 Iterations, force evaluations = 1301 2602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.821 | 12.821 | 12.821 | 0.0 | 92.24 Neigh | 0.32476 | 0.32476 | 0.32476 | 0.0 | 2.34 Comm | 0.24091 | 0.24091 | 0.24091 | 0.0 | 1.73 Output | 0.0007689 | 0.0007689 | 0.0007689 | 0.0 | 0.01 Modify | 0.00265 | 0.00265 | 0.00265 | 0.0 | 0.02 Other | | 0.5102 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75014 ave 75014 max 75014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75014 Ave neighs/atom = 646.672 Neighbor list builds = 106 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 : 2300554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2300554 -200.24248 -200.24248 28.056208 -51.594491 -21.62996 157.39308 -200.24248 0 2300600 -200.24555 -200.24555 -0.48429877 -3.5081412 -0.29841504 2.35366 -200.24555 0 2300700 -200.24574 -200.24574 -0.018194471 0.58118614 -0.55497864 -0.080790917 -200.24574 0 2300800 -200.24574 -200.24574 -0.32224358 -0.45088172 -0.32686908 -0.18897993 -200.24574 0 2300900 -200.24575 -200.24575 0.15871496 0.12935715 0.21344726 0.13334048 -200.24575 0 2301000 -200.24575 -200.24575 -0.042628013 -0.11528253 0.031768269 -0.044369781 -200.24575 0 2301100 -200.24575 -200.24575 -0.013264883 0.0027029855 -0.042321339 -0.00017629655 -200.24575 0 2301200 -200.24575 -200.24575 -0.011137212 0.0060335041 -0.0080747803 -0.031370359 -200.24575 0 2301300 -200.24575 -200.24575 0.0035314869 -0.0012962355 0.0026365853 0.0092541108 -200.24575 0 2301400 -200.24575 -200.24575 0.012959108 0.021184405 0.024715581 -0.0070226625 -200.24575 0 2301482 -200.24575 -200.24575 0.0026884698 -0.00028939367 0.010184207 -0.0018294043 -200.24575 0 Loop time of 9.99151 on 1 procs for 928 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 = -200.242475488 -200.245746569 -200.245746569 Force two-norm initial, final = 0.687969 4.44979e-05 Force max component initial, final = 0.638021 4.1294e-05 Final line search alpha, max atom move = 1 4.1294e-05 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.022 | 9.022 | 9.022 | 0.0 | 90.30 Neigh | 0.36627 | 0.36627 | 0.36627 | 0.0 | 3.67 Comm | 0.15287 | 0.15287 | 0.15287 | 0.0 | 1.53 Output | 0.00053525 | 0.00053525 | 0.00053525 | 0.0 | 0.01 Modify | 0.010075 | 0.010075 | 0.010075 | 0.0 | 0.10 Other | | 0.4397 | | | 4.40 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: 74894 ave 74894 max 74894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74894 Ave neighs/atom = 645.638 Neighbor list builds = 104 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 : 2301482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2301482 -200.16838 -200.16838 26.921973 -52.819434 -17.097407 150.68276 -200.16838 0 2301500 -200.17086 -200.17086 6.2664881 -17.902187 27.951953 8.7496984 -200.17086 0 2301600 -200.17122 -200.17122 -0.44133235 -0.18504782 0.17839723 -1.3173465 -200.17122 0 2301700 -200.17128 -200.17128 -0.3067757 -0.24573806 -0.19511082 -0.47947824 -200.17128 0 2301800 -200.17128 -200.17128 0.27307166 0.46234476 0.41415576 -0.057285539 -200.17128 0 2301900 -200.17128 -200.17128 0.17207627 0.20290388 0.22666946 0.086655478 -200.17128 0 2302000 -200.17128 -200.17128 0.03502645 -0.058290527 -0.057007925 0.2203778 -200.17128 0 2302100 -200.17128 -200.17128 -0.015493614 -0.019614965 0.092083466 -0.11894934 -200.17128 0 2302200 -200.17128 -200.17128 0.0012143271 -0.050127997 0.12957114 -0.075800164 -200.17128 0 2302300 -200.17128 -200.17128 0.024195373 8.3565992e-05 0.053529803 0.018972749 -200.17128 0 2302400 -200.17128 -200.17128 0.020469671 0.037556208 0.0049951109 0.018857695 -200.17128 0 2302500 -200.17128 -200.17128 0.010562425 0.0071401329 0.0084969154 0.016050227 -200.17128 0 2302600 -200.17128 -200.17128 0.00024237092 -0.0021125889 0.0022984029 0.00054129868 -200.17128 0 2302700 -200.17128 -200.17128 1.2960468e-07 1.5791251e-06 -1.2050317e-06 1.4720711e-08 -200.17128 0 2302800 -200.17128 -200.17128 1.8305186e-09 -1.4634063e-08 7.0067431e-09 1.3118876e-08 -200.17128 0 2302900 -200.17128 -200.17128 -3.1453925e-09 4.677975e-09 -7.5472185e-09 -6.566934e-09 -200.17128 0 2303000 -200.17128 -200.17128 -9.0924857e-11 -5.0898476e-10 2.648087e-11 2.0972932e-10 -200.17128 0 2303005 -200.17128 -200.17128 -1.6762316e-09 -1.3205177e-09 -1.7307619e-09 -1.9774152e-09 -200.17128 0 Loop time of 16.0759 on 1 procs for 1523 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.168382968 -200.171278934 -200.171278934 Force two-norm initial, final = 0.661161 1.21851e-11 Force max component initial, final = 0.610993 8.01643e-12 Final line search alpha, max atom move = 1 8.01643e-12 Iterations, force evaluations = 1523 3046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.847 | 14.847 | 14.847 | 0.0 | 92.35 Neigh | 0.31095 | 0.31095 | 0.31095 | 0.0 | 1.93 Comm | 0.25477 | 0.25477 | 0.25477 | 0.0 | 1.58 Output | 0.00095439 | 0.00095439 | 0.00095439 | 0.0 | 0.01 Modify | 0.01949 | 0.01949 | 0.01949 | 0.0 | 0.12 Other | | 0.6432 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74814 ave 74814 max 74814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74814 Ave neighs/atom = 644.948 Neighbor list builds = 101 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2303005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2303005 -200.10168 -200.10168 23.796002 -51.404977 -13.274662 136.06765 -200.10168 0 2303100 -200.10398 -200.10398 -1.1013826 -1.8500584 -1.5322413 0.07815173 -200.10398 0 2303200 -200.10403 -200.10403 0.21547253 -0.50423664 0.34328844 0.8073658 -200.10403 0 2303300 -200.10403 -200.10403 -0.0058251662 0.087495311 -0.050325536 -0.054645274 -200.10403 0 2303400 -200.10403 -200.10403 0.0055394474 0.016968343 0.0075828606 -0.0079328613 -200.10403 0 2303500 -200.10403 -200.10403 -0.048877856 -0.059240489 -0.05551338 -0.0318797 -200.10403 0 2303600 -200.10403 -200.10403 0.0079935207 0.041850135 0.043395679 -0.061265252 -200.10403 0 2303700 -200.10403 -200.10403 0.011927993 0.0036668537 -0.0048866544 0.03700378 -200.10403 0 2303800 -200.10403 -200.10403 0.058697936 0.12545243 0.079700059 -0.029058684 -200.10403 0 2303900 -200.10403 -200.10403 -0.0029310335 0.0056435177 0.0024678101 -0.016904428 -200.10403 0 2304000 -200.10403 -200.10403 0.0053114628 0.0073439821 0.0084436166 0.00014678966 -200.10403 0 2304100 -200.10403 -200.10403 -0.0006123498 0.00021337575 -0.00079710156 -0.0012533236 -200.10403 0 2304200 -200.10403 -200.10403 -0.0009154551 -0.00068482718 -0.0016508906 -0.00041064755 -200.10403 0 2304300 -200.10403 -200.10403 -0.0010218374 -0.0012418933 -0.0014374715 -0.00038614738 -200.10403 0 2304400 -200.10403 -200.10403 -0.00069324899 -0.0013910638 -0.00049611588 -0.00019256728 -200.10403 0 2304500 -200.10403 -200.10403 2.9526567e-05 2.2553124e-05 1.9319867e-05 4.6706711e-05 -200.10403 0 2304600 -200.10403 -200.10403 -1.7746602e-05 -1.4281315e-05 -1.6812807e-05 -2.2145684e-05 -200.10403 0 2304650 -200.10403 -200.10403 -4.023087e-08 -9.0602787e-08 -9.111896e-08 6.1029138e-08 -200.10403 0 Loop time of 17.3387 on 1 procs for 1645 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.101682581 -200.104028557 -200.104028557 Force two-norm initial, final = 0.601409 7.62397e-10 Force max component initial, final = 0.551887 3.69649e-10 Final line search alpha, max atom move = 1 3.69649e-10 Iterations, force evaluations = 1645 3288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.079 | 16.079 | 16.079 | 0.0 | 92.74 Neigh | 0.29425 | 0.29425 | 0.29425 | 0.0 | 1.70 Comm | 0.26012 | 0.26012 | 0.26012 | 0.0 | 1.50 Output | 0.00094962 | 0.00094962 | 0.00094962 | 0.0 | 0.01 Modify | 0.0033021 | 0.0033021 | 0.0033021 | 0.0 | 0.02 Other | | 0.7007 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74730 ave 74730 max 74730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74730 Ave neighs/atom = 644.224 Neighbor list builds = 113 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 : 2304650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2304650 -200.04406 -200.04406 20.693176 -46.684498 -10.003346 118.76737 -200.04406 0 2304700 -200.04576 -200.04576 6.4846785 -1.2601952 11.807045 8.9071862 -200.04576 0 2304800 -200.04582 -200.04582 0.024343315 0.065991221 0.1336482 -0.12660947 -200.04582 0 2304900 -200.04582 -200.04582 0.12256029 0.21794078 -0.043720957 0.19346104 -200.04582 0 2305000 -200.04582 -200.04582 0.00085505757 0.013668891 0.013276235 -0.024379954 -200.04582 0 2305100 -200.04582 -200.04582 -0.0076503465 -0.0075478682 -0.012108598 -0.0032945737 -200.04582 0 2305200 -200.04582 -200.04582 0.00096033679 0.00049236777 0.0010043221 0.0013843205 -200.04582 0 2305300 -200.04582 -200.04582 0.00075107369 0.0004665384 0.0018987041 -0.00011202141 -200.04582 0 2305400 -200.04582 -200.04582 3.2653474e-07 3.2097723e-05 9.1026025e-06 -4.0220721e-05 -200.04582 0 2305500 -200.04582 -200.04582 4.2857791e-08 1.0656108e-07 2.0296954e-07 -1.8095726e-07 -200.04582 0 2305600 -200.04582 -200.04582 1.5571609e-09 1.5488304e-09 1.7178332e-09 1.4048192e-09 -200.04582 0 2305657 -200.04582 -200.04582 1.0201832e-10 -2.3051135e-10 -1.1205009e-10 6.4861639e-10 -200.04582 0 Loop time of 10.6009 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 = -200.044062223 -200.045817799 -200.045817799 Force two-norm initial, final = 0.527014 3.88295e-12 Force max component initial, final = 0.481841 2.63108e-12 Final line search alpha, max atom move = 1 2.63108e-12 Iterations, force evaluations = 1007 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9058 | 9.9058 | 9.9058 | 0.0 | 93.44 Neigh | 0.14572 | 0.14572 | 0.14572 | 0.0 | 1.37 Comm | 0.17728 | 0.17728 | 0.17728 | 0.0 | 1.67 Output | 0.00060511 | 0.00060511 | 0.00060511 | 0.0 | 0.01 Modify | 0.0020571 | 0.0020571 | 0.0020571 | 0.0 | 0.02 Other | | 0.3695 | | | 3.49 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: 74722 ave 74722 max 74722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74722 Ave neighs/atom = 644.155 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 : 2305657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2305657 -199.99681 -199.99681 17.008688 -39.742152 -7.3307392 98.098957 -199.99681 0 2305700 -199.99794 -199.99794 -1.7248432 -1.0236369 -4.6585205 0.50762787 -199.99794 0 2305800 -199.99799 -199.99799 0.27879657 0.42414786 0.16733133 0.24491052 -199.99799 0 2305900 -199.99799 -199.99799 -0.021238248 0.028877908 0.212537 -0.30512966 -199.99799 0 2306000 -199.99799 -199.99799 -0.10106776 -0.16421711 0.16806094 -0.30704713 -199.99799 0 2306100 -199.99799 -199.99799 -0.075873791 -0.057560089 -0.037359829 -0.13270146 -199.99799 0 2306200 -199.99799 -199.99799 0.00038773671 0.0014937851 0.00087486751 -0.0012054425 -199.99799 0 2306224 -199.99799 -199.99799 0.0021915395 0.00065050701 0.0019189631 0.0040051484 -199.99799 0 Loop time of 6.06174 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 = -199.996806981 -199.997993869 -199.997993869 Force two-norm initial, final = 0.436788 1.86763e-05 Force max component initial, final = 0.398078 1.62508e-05 Final line search alpha, max atom move = 1 1.62508e-05 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5234 | 5.5234 | 5.5234 | 0.0 | 91.12 Neigh | 0.17423 | 0.17423 | 0.17423 | 0.0 | 2.87 Comm | 0.090566 | 0.090566 | 0.090566 | 0.0 | 1.49 Output | 0.00035238 | 0.00035238 | 0.00035238 | 0.0 | 0.01 Modify | 0.0011241 | 0.0011241 | 0.0011241 | 0.0 | 0.02 Other | | 0.2721 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74658 ave 74658 max 74658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74658 Ave neighs/atom = 643.603 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 : 2306224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2306224 -199.96083 -199.96083 13.151069 -30.783993 -4.9698691 75.207068 -199.96083 0 2306300 -199.96151 -199.96151 -0.44874031 1.9286507 -2.2846343 -0.99023731 -199.96151 0 2306400 -199.96152 -199.96152 -0.073565212 0.070764739 0.027483925 -0.3189443 -199.96152 0 2306500 -199.96152 -199.96152 -0.18278014 -0.087154626 -0.24156811 -0.21961767 -199.96152 0 2306600 -199.96152 -199.96152 -0.077239851 -0.18798466 0.019405252 -0.06314015 -199.96152 0 2306700 -199.96152 -199.96152 -0.010594061 -0.042454665 0.015282121 -0.0046096372 -199.96152 0 2306800 -199.96152 -199.96152 -0.025557796 -0.07866334 0.023233547 -0.021243594 -199.96152 0 2306900 -199.96152 -199.96152 -0.0037569527 0.0049772521 0.013210386 -0.029458496 -199.96152 0 2307000 -199.96152 -199.96152 0.0003934695 0.0052746727 0.0035950307 -0.007689295 -199.96152 0 2307100 -199.96152 -199.96152 -0.010240813 0.013107671 -0.011592954 -0.032237157 -199.96152 0 2307200 -199.96152 -199.96152 -0.0074144888 -0.0097654105 -0.0062877897 -0.0061902661 -199.96152 0 2307300 -199.96152 -199.96152 0.0026745153 0.0065366294 0.00093411057 0.00055280596 -199.96152 0 2307400 -199.96152 -199.96152 0.0015634744 -0.0010929435 0.002298467 0.0034848996 -199.96152 0 2307500 -199.96152 -199.96152 3.4798591e-07 -3.1388675e-07 -1.0441277e-05 1.1799122e-05 -199.96152 0 2307600 -199.96152 -199.96152 -2.7608257e-06 -1.5689679e-06 -4.7912996e-06 -1.9222095e-06 -199.96152 0 2307700 -199.96152 -199.96152 4.3735134e-09 5.8995803e-08 -6.5545928e-08 1.9670665e-08 -199.96152 0 2307800 -199.96152 -199.96152 -6.0380137e-09 1.0251312e-08 -1.5661526e-08 -1.2703827e-08 -199.96152 0 2307841 -199.96152 -199.96152 -2.4755653e-09 -3.922898e-09 -4.0788085e-10 -3.095917e-09 -199.96152 0 Loop time of 16.7955 on 1 procs for 1617 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -199.960832914 -199.96152398 -199.96152398 Force two-norm initial, final = 0.335175 2.04661e-11 Force max component initial, final = 0.305243 1.59263e-11 Final line search alpha, max atom move = 1 1.59263e-11 Iterations, force evaluations = 1617 3234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.752 | 15.752 | 15.752 | 0.0 | 93.78 Neigh | 0.11699 | 0.11699 | 0.11699 | 0.0 | 0.70 Comm | 0.28981 | 0.28981 | 0.28981 | 0.0 | 1.73 Output | 0.000983 | 0.000983 | 0.000983 | 0.0 | 0.01 Modify | 0.0033472 | 0.0033472 | 0.0033472 | 0.0 | 0.02 Other | | 0.6327 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74618 ave 74618 max 74618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74618 Ave neighs/atom = 643.259 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 : 2307841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2307841 -199.93674 -199.93674 8.896506 -20.812986 -2.9929019 50.495406 -199.93674 0 2307900 -199.93704 -199.93704 -0.83278064 -0.90635725 -0.99888233 -0.59310236 -199.93704 0 2308000 -199.93705 -199.93705 0.14436056 -0.15160429 0.54296734 0.041718633 -199.93705 0 2308100 -199.93705 -199.93705 -0.03960348 0.31988765 -0.69039952 0.25170143 -199.93705 0 2308200 -199.93705 -199.93705 0.42699862 0.55495556 0.28816538 0.43787492 -199.93705 0 2308300 -199.93706 -199.93706 -0.015492284 0.070362655 -0.0033196024 -0.11351991 -199.93706 0 2308400 -199.93706 -199.93706 0.009697461 0.0048955687 0.010024934 0.01417188 -199.93706 0 2308500 -199.93706 -199.93706 0.00092499726 0.00026438908 0.00047365506 0.0020369476 -199.93706 0 2308547 -199.93706 -199.93706 -1.808236e-09 -5.3243672e-06 4.5531269e-06 7.6581557e-07 -199.93706 0 Loop time of 7.43598 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -199.936741216 -199.937055148 -199.937055148 Force two-norm initial, final = 0.22522 4.81062e-07 Force max component initial, final = 0.204976 1.11248e-07 Final line search alpha, max atom move = 0.5 5.56238e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9265 | 6.9265 | 6.9265 | 0.0 | 93.15 Neigh | 0.11736 | 0.11736 | 0.11736 | 0.0 | 1.58 Comm | 0.11244 | 0.11244 | 0.11244 | 0.0 | 1.51 Output | 0.00040412 | 0.00040412 | 0.00040412 | 0.0 | 0.01 Modify | 0.0014198 | 0.0014198 | 0.0014198 | 0.0 | 0.02 Other | | 0.2778 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74610 ave 74610 max 74610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74610 Ave neighs/atom = 643.19 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 : 2308547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2308547 -199.9249 -199.9249 4.3592261 -10.54088 -1.2931906 24.911749 -199.9249 0 2308600 -199.92498 -199.92498 -0.35673173 -1.23081 -2.8114332 2.972048 -199.92498 0 2308700 -199.92498 -199.92498 0.019708257 7.026253e-07 0.0024004263 0.056723643 -199.92498 0 2308800 -199.92498 -199.92498 0.10052881 0.072320232 0.1901322 0.039133985 -199.92498 0 2308900 -199.92498 -199.92498 -0.008478693 -0.021616981 0.017057706 -0.020876804 -199.92498 0 2309000 -199.92498 -199.92498 0.0026941262 -0.020260867 0.0023484289 0.025994817 -199.92498 0 2309100 -199.92498 -199.92498 -0.0017630036 -0.0025019088 -0.0039911996 0.0012040976 -199.92498 0 2309200 -199.92498 -199.92498 -0.00050574692 -0.00055241448 -0.00064178729 -0.00032303899 -199.92498 0 2309300 -199.92498 -199.92498 1.406473e-06 0.00016528369 -0.00015829563 -2.7686445e-06 -199.92498 0 2309371 -199.92498 -199.92498 -1.9372332e-05 -3.7767552e-05 -1.3978507e-05 -6.3709363e-06 -199.92498 0 Loop time of 8.56405 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 = -199.924901701 -199.924982666 -199.924982666 Force two-norm initial, final = 0.111593 1.6582e-07 Force max component initial, final = 0.101134 1.53339e-07 Final line search alpha, max atom move = 1 1.53339e-07 Iterations, force evaluations = 824 1647 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0251 | 8.0251 | 8.0251 | 0.0 | 93.71 Neigh | 0.046539 | 0.046539 | 0.046539 | 0.0 | 0.54 Comm | 0.13845 | 0.13845 | 0.13845 | 0.0 | 1.62 Output | 0.00051832 | 0.00051832 | 0.00051832 | 0.0 | 0.01 Modify | 0.0016637 | 0.0016637 | 0.0016637 | 0.0 | 0.02 Other | | 0.3518 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74594 ave 74594 max 74594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74594 Ave neighs/atom = 643.052 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2309371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2309371 -199.92548 -199.92548 -0.23589479 0.35706448 0.11519138 -1.1799402 -199.92548 0 2309400 -199.92548 -199.92548 -0.028403218 0.10112359 -0.028843529 -0.15748972 -199.92548 0 2309500 -199.92548 -199.92548 -0.1449552 -0.36233626 -0.078388322 0.0058589757 -199.92548 0 2309600 -199.92548 -199.92548 0.18314686 0.1569823 0.078834098 0.31362419 -199.92548 0 2309700 -199.92548 -199.92548 0.04379478 0.050878809 -0.011547118 0.092052647 -199.92548 0 2309800 -199.92548 -199.92548 0.01338501 0.0011017179 0.01862326 0.020430052 -199.92548 0 2309900 -199.92548 -199.92548 -0.015015153 0.0027216168 -0.0085044785 -0.039262597 -199.92548 0 2310000 -199.92548 -199.92548 0.013478146 0.017273116 0.011039803 0.01212152 -199.92548 0 2310065 -199.92548 -199.92548 0.0050561467 -0.0030297598 0.0031980548 0.015000145 -199.92548 0 Loop time of 7.18579 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 = -199.925475809 -199.925482469 -199.925482469 Force two-norm initial, final = 0.00739057 6.53545e-05 Force max component initial, final = 0.00479045 6.08994e-05 Final line search alpha, max atom move = 1 6.08994e-05 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7964 | 6.7964 | 6.7964 | 0.0 | 94.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088836 | 0.088836 | 0.088836 | 0.0 | 1.24 Output | 0.00040793 | 0.00040793 | 0.00040793 | 0.0 | 0.01 Modify | 0.0014279 | 0.0014279 | 0.0014279 | 0.0 | 0.02 Other | | 0.2987 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74614 ave 74614 max 74614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74614 Ave neighs/atom = 643.224 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 : 2310065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2310065 -199.93846 -199.93846 -4.6899078 10.886487 1.6170063 -26.573216 -199.93846 0 2310100 -199.93854 -199.93854 -0.49480409 -0.78849526 0.033645091 -0.72956209 -199.93854 0 2310200 -199.93855 -199.93855 -0.47235208 0.066078331 -1.1814831 -0.30165148 -199.93855 0 2310300 -199.93855 -199.93855 0.25704128 0.43194494 0.11305673 0.22612217 -199.93855 0 2310400 -199.93855 -199.93855 -0.01674347 -0.1944683 -0.015771279 0.16000916 -199.93855 0 2310500 -199.93855 -199.93855 -0.081585903 -0.25339481 -0.10395402 0.11259113 -199.93855 0 2310600 -199.93855 -199.93855 -0.00051510055 -0.038274992 -0.049850889 0.08658058 -199.93855 0 2310700 -199.93855 -199.93855 0.028460852 0.012488924 0.010128566 0.062765065 -199.93855 0 2310800 -199.93855 -199.93855 -0.11851499 -0.14277027 -0.15399285 -0.058781855 -199.93855 0 2310900 -199.93855 -199.93855 0.00041565181 -0.0013644254 -0.0012352319 0.0038466127 -199.93855 0 2311000 -199.93855 -199.93855 -7.8709218e-05 -0.00033460212 -5.2064886e-05 0.00015053935 -199.93855 0 2311100 -199.93855 -199.93855 -1.2364869e-05 1.1638039e-05 -0.00014314793 9.4415284e-05 -199.93855 0 2311200 -199.93855 -199.93855 -6.7784169e-06 -1.2544395e-05 2.6008546e-06 -1.039171e-05 -199.93855 0 2311300 -199.93855 -199.93855 1.7477706e-07 -8.0257573e-07 -4.6320001e-07 1.7901069e-06 -199.93855 0 2311400 -199.93855 -199.93855 8.4303187e-08 3.8112752e-07 2.2209693e-08 -1.5042765e-07 -199.93855 0 2311500 -199.93855 -199.93855 -3.3750279e-09 -8.5045445e-09 5.3769792e-09 -6.9975184e-09 -199.93855 0 2311600 -199.93855 -199.93855 -6.1615133e-11 -1.2508628e-09 3.9355963e-10 6.7245778e-10 -199.93855 0 2311700 -199.93855 -199.93855 6.0918417e-10 -2.333968e-09 1.1592674e-09 3.0022531e-09 -199.93855 0 2311743 -199.93855 -199.93855 -1.3432209e-10 8.0300526e-10 5.4692419e-10 -1.7528957e-09 -199.93855 0 Loop time of 17.4583 on 1 procs for 1678 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -199.938459011 -199.938551625 -199.938551625 Force two-norm initial, final = 0.118515 9.16898e-12 Force max component initial, final = 0.107885 7.11677e-12 Final line search alpha, max atom move = 1 7.11677e-12 Iterations, force evaluations = 1678 3355 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.399 | 16.399 | 16.399 | 0.0 | 93.93 Neigh | 0.11211 | 0.11211 | 0.11211 | 0.0 | 0.64 Comm | 0.24142 | 0.24142 | 0.24142 | 0.0 | 1.38 Output | 0.0010183 | 0.0010183 | 0.0010183 | 0.0 | 0.01 Modify | 0.0034065 | 0.0034065 | 0.0034065 | 0.0 | 0.02 Other | | 0.7014 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74614 ave 74614 max 74614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74614 Ave neighs/atom = 643.224 Neighbor list builds = 37 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2311743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2311743 -199.96366 -199.96366 -8.6658625 21.397396 3.486124 -50.881108 -199.96366 0 2311800 -199.96395 -199.96395 -1.3014482 -2.5552172 -1.5688541 0.21972678 -199.96395 0 2311900 -199.96399 -199.96399 0.4734445 0.18953511 1.5908372 -0.36003885 -199.96399 0 2312000 -199.96399 -199.96399 -0.24106821 -0.59956039 -0.0092877424 -0.11435649 -199.96399 0 2312100 -199.96399 -199.96399 0.018123249 -0.066926803 0.02676063 0.09453592 -199.96399 0 2312200 -199.96399 -199.96399 0.051131184 0.044208996 0.053132132 0.056052423 -199.96399 0 2312300 -199.96399 -199.96399 -0.083685502 -0.10084856 -0.11799001 -0.032217937 -199.96399 0 2312400 -199.96399 -199.96399 -0.0087451951 -0.017727889 -0.01710953 0.0086018342 -199.96399 0 2312500 -199.96399 -199.96399 -0.010219589 -0.016246601 -0.0057637448 -0.0086484211 -199.96399 0 2312598 -199.96399 -199.96399 -0.0031736619 0.010938246 -0.0050227959 -0.015436436 -199.96399 0 Loop time of 9.11273 on 1 procs for 855 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -199.963663811 -199.963994507 -199.963994507 Force two-norm initial, final = 0.227747 8.07881e-05 Force max component initial, final = 0.206561 6.26705e-05 Final line search alpha, max atom move = 1 6.26705e-05 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2976 | 8.2976 | 8.2976 | 0.0 | 91.05 Neigh | 0.27094 | 0.27094 | 0.27094 | 0.0 | 2.97 Comm | 0.18207 | 0.18207 | 0.18207 | 0.0 | 2.00 Output | 0.00050807 | 0.00050807 | 0.00050807 | 0.0 | 0.01 Modify | 0.0098863 | 0.0098863 | 0.0098863 | 0.0 | 0.11 Other | | 0.3518 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74618 ave 74618 max 74618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74618 Ave neighs/atom = 643.259 Neighbor list builds = 86 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 : 2312598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2312598 -200.00069 -200.00069 -13.101067 30.28897 4.9066294 -74.498799 -200.00069 0 2312600 -200.00076 -200.00076 -7.019646 -9.2390038 -9.6594372 -2.1604972 -200.00076 0 2312700 -200.00139 -200.00139 -0.22268908 0.4160821 -0.71756448 -0.36658486 -200.00139 0 2312800 -200.0014 -200.0014 0.076017606 0.075250612 0.098345551 0.054456654 -200.0014 0 2312900 -200.0014 -200.0014 0.16756196 0.10275942 0.21591432 0.18401215 -200.0014 0 2313000 -200.0014 -200.0014 -0.037033281 -0.005930253 -0.02366777 -0.081501818 -200.0014 0 2313100 -200.0014 -200.0014 -0.0018953215 0.010260868 -0.059448238 0.043501406 -200.0014 0 2313200 -200.0014 -200.0014 0.0073840462 -0.027617396 0.022386913 0.027382622 -200.0014 0 2313300 -200.0014 -200.0014 -0.0010535703 -0.00098771994 -0.0016599329 -0.00051305793 -200.0014 0 2313400 -200.0014 -200.0014 0.00057074925 0.00092010478 -0.0005024534 0.0012945964 -200.0014 0 2313500 -200.0014 -200.0014 0.00074140737 0.00139335 0.00034400189 0.00048687022 -200.0014 0 2313600 -200.0014 -200.0014 0.00026158567 0.00055832198 0.0001732241 5.3210928e-05 -200.0014 0 2313700 -200.0014 -200.0014 -0.00017680605 -0.00083475722 -0.00050648008 0.00081081914 -200.0014 0 2313800 -200.0014 -200.0014 -0.00054083259 -0.00063568808 0.00081427329 -0.001801083 -200.0014 0 2313900 -200.0014 -200.0014 -2.9770769e-05 0.0013418477 -0.00045274148 -0.00097841855 -200.0014 0 2314000 -200.0014 -200.0014 -0.00016766783 -0.00016188566 0.00049193383 -0.00083305167 -200.0014 0 2314055 -200.0014 -200.0014 -0.0013872527 -0.0027074176 -6.0352828e-05 -0.0013939875 -200.0014 0 Loop time of 15.2524 on 1 procs for 1457 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.000692952 -200.00140159 -200.00140159 Force two-norm initial, final = 0.331717 1.25655e-05 Force max component initial, final = 0.302411 1.09871e-05 Final line search alpha, max atom move = 1 1.09871e-05 Iterations, force evaluations = 1457 2914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.142 | 14.142 | 14.142 | 0.0 | 92.72 Neigh | 0.23324 | 0.23324 | 0.23324 | 0.0 | 1.53 Comm | 0.22684 | 0.22684 | 0.22684 | 0.0 | 1.49 Output | 0.00086594 | 0.00086594 | 0.00086594 | 0.0 | 0.01 Modify | 0.0029323 | 0.0029323 | 0.0029323 | 0.0 | 0.02 Other | | 0.647 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74666 ave 74666 max 74666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74666 Ave neighs/atom = 643.672 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2314055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2314055 -200.04892 -200.04892 -16.685454 38.377064 7.1608293 -95.594254 -200.04892 0 2314100 -200.05001 -200.05001 -2.3386292 -0.30358924 3.0573219 -9.7696202 -200.05001 0 2314200 -200.0501 -200.0501 -0.1280536 0.15698671 -0.26124023 -0.27990726 -200.0501 0 2314300 -200.05011 -200.05011 0.073565233 0.0045823774 0.16453087 0.051582449 -200.05011 0 2314400 -200.05011 -200.05011 0.082307382 0.13688471 0.056639715 0.053397724 -200.05011 0 2314500 -200.05011 -200.05011 0.021059597 0.024241145 0.014036503 0.024901143 -200.05011 0 2314600 -200.05011 -200.05011 -0.00036134212 1.1847742e-05 0.0011088459 -0.00220472 -200.05011 0 2314700 -200.05011 -200.05011 -0.0047244971 -0.0035881446 -0.0070709943 -0.0035143525 -200.05011 0 2314800 -200.05011 -200.05011 -8.5891275e-06 2.0696954e-05 2.0586427e-05 -6.7050764e-05 -200.05011 0 2314861 -200.05011 -200.05011 2.2733628e-07 2.0050065e-06 -1.2757537e-06 -4.7244031e-08 -200.05011 0 Loop time of 8.73488 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 = -200.048920497 -200.050107729 -200.050107729 Force two-norm initial, final = 0.425135 1.19011e-08 Force max component initial, final = 0.387985 8.13471e-09 Final line search alpha, max atom move = 1 8.13471e-09 Iterations, force evaluations = 806 1611 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8704 | 7.8704 | 7.8704 | 0.0 | 90.10 Neigh | 0.36582 | 0.36582 | 0.36582 | 0.0 | 4.19 Comm | 0.14871 | 0.14871 | 0.14871 | 0.0 | 1.70 Output | 0.00048709 | 0.00048709 | 0.00048709 | 0.0 | 0.01 Modify | 0.0016205 | 0.0016205 | 0.0016205 | 0.0 | 0.02 Other | | 0.3478 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74770 ave 74770 max 74770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74770 Ave neighs/atom = 644.569 Neighbor list builds = 118 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 : 2314861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2314861 -200.10738 -200.10738 -19.891744 44.649919 9.8803702 -114.20552 -200.10738 0 2314900 -200.10901 -200.10901 0.51703225 -0.097714614 1.0294248 0.61938657 -200.10901 0 2315000 -200.1091 -200.1091 0.59026661 0.53734531 1.2355559 -0.0021013683 -200.1091 0 2315100 -200.1091 -200.1091 0.0035383789 0.49230774 -0.21964061 -0.26205199 -200.1091 0 2315200 -200.10911 -200.10911 0.19834937 -0.93127696 0.70828681 0.81803824 -200.10911 0 2315300 -200.10911 -200.10911 -0.21381608 -0.08082273 -0.060942791 -0.4996827 -200.10911 0 2315400 -200.10911 -200.10911 -0.0033636299 -0.048274625 -0.022692067 0.060875802 -200.10911 0 2315500 -200.10911 -200.10911 0.0035406383 0.014981688 -0.00020364559 -0.0041561279 -200.10911 0 2315600 -200.10911 -200.10911 0.005827234 0.0051771466 0.00063207451 0.011672481 -200.10911 0 2315700 -200.10911 -200.10911 -0.012437845 -0.014913482 -0.016792697 -0.0056073551 -200.10911 0 2315760 -200.10911 -200.10911 0.0012963187 0.0019153436 0.0030727319 -0.0010991193 -200.10911 0 Loop time of 9.41898 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 = -200.10737984 -200.109109582 -200.109109582 Force two-norm initial, final = 0.506513 1.57807e-05 Force max component initial, final = 0.463432 1.24667e-05 Final line search alpha, max atom move = 1 1.24667e-05 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7473 | 8.7473 | 8.7473 | 0.0 | 92.87 Neigh | 0.16482 | 0.16482 | 0.16482 | 0.0 | 1.75 Comm | 0.14113 | 0.14113 | 0.14113 | 0.0 | 1.50 Output | 0.00054431 | 0.00054431 | 0.00054431 | 0.0 | 0.01 Modify | 0.0018501 | 0.0018501 | 0.0018501 | 0.0 | 0.02 Other | | 0.3633 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74778 ave 74778 max 74778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74778 Ave neighs/atom = 644.638 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 : 2315760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2315760 -200.17474 -200.17474 -22.847545 48.453982 12.824379 -129.82099 -200.17474 0 2315800 -200.17682 -200.17682 -3.9490361 -1.9354187 -0.42625895 -9.4854305 -200.17682 0 2315900 -200.17698 -200.17698 -1.1026114 -1.1598067 0.92005554 -3.0680832 -200.17698 0 2316000 -200.17702 -200.17702 -0.084361639 -0.076155567 -0.21341615 0.036486802 -200.17702 0 2316100 -200.17702 -200.17702 -0.097661954 -0.19141545 -0.045115638 -0.056454771 -200.17702 0 2316200 -200.17702 -200.17702 0.0020680181 0.0059628472 0.0034212163 -0.0031800091 -200.17702 0 2316300 -200.17702 -200.17702 0.00016164892 0.00011328261 0.0002069121 0.00016475205 -200.17702 0 2316400 -200.17702 -200.17702 1.7909426e-05 -0.00010564914 -2.5070236e-05 0.00018444765 -200.17702 0 2316500 -200.17702 -200.17702 -2.5479558e-08 6.0708926e-08 6.0843664e-08 -1.9799126e-07 -200.17702 0 2316600 -200.17702 -200.17702 2.6900953e-08 1.8815401e-08 -2.4301944e-09 6.4317651e-08 -200.17702 0 2316611 -200.17702 -200.17702 -4.2876615e-09 8.9163835e-09 -1.42873e-09 -2.0350638e-08 -200.17702 0 Loop time of 9.32339 on 1 procs for 851 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.174735337 -200.17702004 -200.17702004 Force two-norm initial, final = 0.572987 9.94152e-11 Force max component initial, final = 0.526678 8.25762e-11 Final line search alpha, max atom move = 1 8.25762e-11 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3133 | 8.3133 | 8.3133 | 0.0 | 89.17 Neigh | 0.50141 | 0.50141 | 0.50141 | 0.0 | 5.38 Comm | 0.16063 | 0.16063 | 0.16063 | 0.0 | 1.72 Output | 0.00052404 | 0.00052404 | 0.00052404 | 0.0 | 0.01 Modify | 0.0017612 | 0.0017612 | 0.0017612 | 0.0 | 0.02 Other | | 0.3457 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74882 ave 74882 max 74882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74882 Ave neighs/atom = 645.534 Neighbor list builds = 163 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 : 2316611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2316611 -200.2492 -200.2492 -25.188962 49.398974 16.379796 -141.34565 -200.2492 0 2316700 -200.25189 -200.25189 10.421344 2.3754996 11.890104 16.998427 -200.25189 0 2316800 -200.25196 -200.25196 -1.4955901 -1.575851 -0.81810222 -2.092817 -200.25196 0 2316900 -200.25197 -200.25197 -0.73803362 -0.6319931 -0.45864135 -1.1234664 -200.25197 0 2317000 -200.25197 -200.25197 0.071279117 0.24249707 -0.10560692 0.076947196 -200.25197 0 2317100 -200.25197 -200.25197 0.21706426 0.22350781 0.44582437 -0.018139395 -200.25197 0 2317200 -200.25197 -200.25197 0.028875222 0.061162455 0.0046106132 0.020852597 -200.25197 0 2317300 -200.25198 -200.25198 0.0015064869 0.011353264 -0.0013563806 -0.0054774224 -200.25198 0 2317400 -200.25198 -200.25198 -0.00010174458 -0.00087893349 0.00081138997 -0.00023769023 -200.25198 0 2317500 -200.25198 -200.25198 2.8360591e-05 -0.00013540104 0.00024188375 -2.1400931e-05 -200.25198 0 2317600 -200.25198 -200.25198 -1.2439275e-05 -1.5587343e-05 -2.7999198e-05 6.2687161e-06 -200.25198 0 2317662 -200.25198 -200.25198 -3.831496e-07 -5.7970341e-07 -2.4298844e-07 -3.2675697e-07 -200.25198 0 Loop time of 11.3867 on 1 procs for 1051 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.249197503 -200.251975024 -200.251975024 Force two-norm initial, final = 0.620233 2.93319e-09 Force max component initial, final = 0.573284 2.34996e-09 Final line search alpha, max atom move = 1 2.34996e-09 Iterations, force evaluations = 1051 2102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.349 | 10.349 | 10.349 | 0.0 | 90.89 Neigh | 0.43017 | 0.43017 | 0.43017 | 0.0 | 3.78 Comm | 0.19639 | 0.19639 | 0.19639 | 0.0 | 1.72 Output | 0.00058532 | 0.00058532 | 0.00058532 | 0.0 | 0.01 Modify | 0.0021679 | 0.0021679 | 0.0021679 | 0.0 | 0.02 Other | | 0.4082 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74970 ave 74970 max 74970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74970 Ave neighs/atom = 646.293 Neighbor list builds = 157 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 : 2317662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2317662 -200.32841 -200.32841 -26.156088 47.909013 20.717252 -147.09453 -200.32841 0 2317700 -200.33122 -200.33122 8.8868429 17.582384 -19.782585 28.86073 -200.33122 0 2317800 -200.33152 -200.33152 0.12800496 -0.32962555 2.3588182 -1.6451778 -200.33152 0 2317900 -200.33153 -200.33153 0.10183418 0.44687158 -0.25442987 0.11306083 -200.33153 0 2318000 -200.33153 -200.33153 -0.13645918 -0.015172841 -0.4101703 0.015965583 -200.33153 0 2318100 -200.33153 -200.33153 -0.0076993598 -0.011769479 -0.014505549 0.0031769485 -200.33153 0 2318200 -200.33153 -200.33153 -0.0046877154 -0.019831331 -0.0010083912 0.0067765761 -200.33153 0 2318300 -200.33153 -200.33153 0.0038931399 0.0040933791 0.006076582 0.0015094586 -200.33153 0 2318400 -200.33153 -200.33153 0.00020743796 5.6339143e-05 0.00035825747 0.00020771728 -200.33153 0 2318497 -200.33153 -200.33153 -3.0823511e-06 0.00016731756 -3.605844e-05 -0.00014050617 -200.33153 0 Loop time of 9.05677 on 1 procs for 835 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.328409479 -200.331526985 -200.331526985 Force two-norm initial, final = 0.64285 1.20072e-06 Force max component initial, final = 0.596434 6.78057e-07 Final line search alpha, max atom move = 1 6.78057e-07 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2001 | 8.2001 | 8.2001 | 0.0 | 90.54 Neigh | 0.37861 | 0.37861 | 0.37861 | 0.0 | 4.18 Comm | 0.12066 | 0.12066 | 0.12066 | 0.0 | 1.33 Output | 0.00050116 | 0.00050116 | 0.00050116 | 0.0 | 0.01 Modify | 0.0016825 | 0.0016825 | 0.0016825 | 0.0 | 0.02 Other | | 0.3552 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9353 ave 9353 max 9353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75010 ave 75010 max 75010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75010 Ave neighs/atom = 646.638 Neighbor list builds = 130 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 : 2318497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2318497 -200.4094 -200.4094 -26.469567 42.377694 26.160729 -147.94712 -200.4094 0 2318500 -200.41032 -200.41032 -29.352417 -168.53144 80.24486 0.22932844 -200.41032 0 2318600 -200.4125 -200.4125 3.5742603 5.0984074 0.77168094 4.8526926 -200.4125 0 2318700 -200.41263 -200.41263 0.1777634 -0.73977692 0.39598351 0.87708361 -200.41263 0 2318800 -200.41264 -200.41264 -0.26967472 0.88281486 -0.23278813 -1.4590509 -200.41264 0 2318900 -200.41264 -200.41264 -0.0024478624 0.0036293371 -0.043578513 0.032605589 -200.41264 0 2319000 -200.41264 -200.41264 -0.0035841373 0.018755833 0.0068933068 -0.036401552 -200.41264 0 2319100 -200.41264 -200.41264 -0.0095481082 0.017997729 -0.011296419 -0.035345634 -200.41264 0 2319200 -200.41264 -200.41264 0.0043915596 0.0037441072 0.0067002883 0.0027302833 -200.41264 0 2319300 -200.41264 -200.41264 7.2487974e-05 6.443557e-05 8.8676523e-05 6.4351829e-05 -200.41264 0 2319400 -200.41264 -200.41264 2.2305943e-05 1.4800147e-05 2.4439369e-05 2.7678314e-05 -200.41264 0 2319500 -200.41264 -200.41264 5.9615025e-07 9.5417394e-07 4.9234047e-07 3.4193634e-07 -200.41264 0 2319600 -200.41264 -200.41264 1.5596708e-09 -1.8687756e-08 1.7674889e-08 5.6918797e-09 -200.41264 0 2319700 -200.41264 -200.41264 -2.0334937e-10 -3.6520211e-11 2.3869872e-12 -5.759149e-10 -200.41264 0 2319767 -200.41264 -200.41264 -7.70196e-10 -1.1369364e-09 2.9488827e-10 -1.4685399e-09 -200.41264 0 Loop time of 13.7272 on 1 procs for 1270 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.409402658 -200.412643796 -200.412643796 Force two-norm initial, final = 0.643016 7.64532e-12 Force max component initial, final = 0.59972 5.95449e-12 Final line search alpha, max atom move = 1 5.95449e-12 Iterations, force evaluations = 1270 2540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.521 | 12.521 | 12.521 | 0.0 | 91.21 Neigh | 0.53575 | 0.53575 | 0.53575 | 0.0 | 3.90 Comm | 0.21534 | 0.21534 | 0.21534 | 0.0 | 1.57 Output | 0.00074029 | 0.00074029 | 0.00074029 | 0.0 | 0.01 Modify | 0.0025525 | 0.0025525 | 0.0025525 | 0.0 | 0.02 Other | | 0.4521 | | | 3.29 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: 74866 ave 74866 max 74866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74866 Ave neighs/atom = 645.397 Neighbor list builds = 189 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2319767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2319767 -200.48861 -200.48861 -25.512321 33.08043 32.021793 -141.63919 -200.48861 0 2319800 -200.49138 -200.49138 -0.32639386 0.049913543 2.866873 -3.8959681 -200.49138 0 2319900 -200.49166 -200.49166 -9.0657858 -11.671764 -15.025976 -0.49961739 -200.49166 0 2320000 -200.4917 -200.4917 -0.45610658 -0.47940888 -0.60637928 -0.28253158 -200.4917 0 2320100 -200.4917 -200.4917 -0.14192603 -0.10792185 -0.40567712 0.087820867 -200.4917 0 2320200 -200.4917 -200.4917 -0.020202853 -0.0983843 -0.019122256 0.056897996 -200.4917 0 2320300 -200.4917 -200.4917 0.0020580883 0.011685973 -0.0013200497 -0.0041916584 -200.4917 0 2320400 -200.4917 -200.4917 -0.01010411 -0.0083448607 0.00013396542 -0.022101435 -200.4917 0 2320500 -200.4917 -200.4917 -0.0017641219 -0.0021286444 -0.0024835847 -0.00068013649 -200.4917 0 2320553 -200.4917 -200.4917 -0.00050181514 -0.0005509618 -0.00023594562 -0.00071853799 -200.4917 0 Loop time of 8.6488 on 1 procs for 786 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.488613777 -200.491697153 -200.491697153 Force two-norm initial, final = 0.613644 5.8328e-06 Force max component initial, final = 0.57399 2.91268e-06 Final line search alpha, max atom move = 1 2.91268e-06 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.812 | 7.812 | 7.812 | 0.0 | 90.33 Neigh | 0.42118 | 0.42118 | 0.42118 | 0.0 | 4.87 Comm | 0.15251 | 0.15251 | 0.15251 | 0.0 | 1.76 Output | 0.00045204 | 0.00045204 | 0.00045204 | 0.0 | 0.01 Modify | 0.0016465 | 0.0016465 | 0.0016465 | 0.0 | 0.02 Other | | 0.261 | | | 3.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74850 ave 74850 max 74850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74850 Ave neighs/atom = 645.259 Neighbor list builds = 161 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 : 2320553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2320553 -200.5621 -200.5621 -23.356825 20.608385 38.182252 -128.86111 -200.5621 0 2320600 -200.56449 -200.56449 4.9262426 4.6293585 -4.114332 14.263701 -200.56449 0 2320700 -200.56468 -200.56468 -0.73540557 -0.24362102 -2.0759397 0.11334402 -200.56468 0 2320800 -200.56473 -200.56473 -0.29587013 0.31783972 1.3064099 -2.51186 -200.56473 0 2320900 -200.56473 -200.56473 -0.10353293 0.25122441 -0.54164648 -0.020176711 -200.56473 0 2321000 -200.56473 -200.56473 -0.11848574 0.058592644 -0.30971745 -0.1043324 -200.56473 0 2321100 -200.56473 -200.56473 -0.084856853 -0.00020503436 -0.16219557 -0.092169956 -200.56473 0 2321200 -200.56473 -200.56473 -0.00021719919 0.00061751757 0.005123721 -0.0063928361 -200.56473 0 2321300 -200.56473 -200.56473 1.0374848e-05 -0.00043829094 -0.000218614 0.00068802948 -200.56473 0 2321400 -200.56473 -200.56473 -1.5084358e-06 -1.3869086e-06 -2.2866956e-06 -8.517031e-07 -200.56473 0 2321500 -200.56473 -200.56473 5.8727974e-07 -1.7673795e-07 7.5606507e-07 1.1825121e-06 -200.56473 0 2321560 -200.56473 -200.56473 4.2780566e-08 -4.3510274e-08 4.1383957e-07 -2.419876e-07 -200.56473 0 Loop time of 11.0557 on 1 procs for 1007 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 = -200.562098478 -200.564734795 -200.564734795 Force two-norm initial, final = 0.560249 2.17458e-09 Force max component initial, final = 0.52207 1.67605e-09 Final line search alpha, max atom move = 1 1.67605e-09 Iterations, force evaluations = 1007 2013 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7702 | 9.7702 | 9.7702 | 0.0 | 88.37 Neigh | 0.5941 | 0.5941 | 0.5941 | 0.0 | 5.37 Comm | 0.22077 | 0.22077 | 0.22077 | 0.0 | 2.00 Output | 0.00059295 | 0.00059295 | 0.00059295 | 0.0 | 0.01 Modify | 0.010238 | 0.010238 | 0.010238 | 0.0 | 0.09 Other | | 0.4598 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74822 ave 74822 max 74822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74822 Ave neighs/atom = 645.017 Neighbor list builds = 198 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2321560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2321560 -200.62584 -200.62584 -20.29554 4.8832041 44.32885 -110.09867 -200.62584 0 2321600 -200.62746 -200.62746 2.045444 9.6470965 6.5606322 -10.071397 -200.62746 0 2321700 -200.62775 -200.62775 -3.6230124 -4.2107607 -3.3779002 -3.2803764 -200.62775 0 2321800 -200.62781 -200.62781 -0.38103072 -0.67351664 1.2430082 -1.7125837 -200.62781 0 2321900 -200.62782 -200.62782 0.40377592 -0.062437713 0.41227069 0.86149478 -200.62782 0 2322000 -200.62783 -200.62783 0.28589816 -0.066315027 0.16625729 0.75775221 -200.62783 0 2322100 -200.62783 -200.62783 0.11416344 0.13520626 -0.2271833 0.43446736 -200.62783 0 2322200 -200.62783 -200.62783 0.01111482 -7.2005379e-05 0.0049053617 0.028511105 -200.62783 0 2322300 -200.62783 -200.62783 0.00063905048 0.00090165413 0.00014974821 0.0008657491 -200.62783 0 2322400 -200.62783 -200.62783 3.807376e-05 0.00022238759 -0.0001450947 3.6928399e-05 -200.62783 0 2322500 -200.62783 -200.62783 -1.9739365e-07 2.0506022e-05 -2.008797e-05 -1.010233e-06 -200.62783 0 2322600 -200.62783 -200.62783 3.6988981e-09 2.8694647e-09 3.5562105e-09 4.6710192e-09 -200.62783 0 2322700 -200.62783 -200.62783 -1.3911673e-09 2.7062133e-10 -4.9481866e-09 5.0406351e-10 -200.62783 0 2322780 -200.62783 -200.62783 1.7534309e-10 -2.390674e-09 -1.8587879e-10 3.1025821e-09 -200.62783 0 Loop time of 13.8351 on 1 procs for 1220 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.625837851 -200.627826019 -200.627826019 Force two-norm initial, final = 0.489159 1.60055e-11 Force max component initial, final = 0.445954 1.25702e-11 Final line search alpha, max atom move = 1 1.25702e-11 Iterations, force evaluations = 1220 2440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.899 | 11.899 | 11.899 | 0.0 | 86.01 Neigh | 1.0764 | 1.0764 | 1.0764 | 0.0 | 7.78 Comm | 0.28989 | 0.28989 | 0.28989 | 0.0 | 2.10 Output | 0.00072551 | 0.00072551 | 0.00072551 | 0.0 | 0.01 Modify | 0.0025308 | 0.0025308 | 0.0025308 | 0.0 | 0.02 Other | | 0.5665 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74870 ave 74870 max 74870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74870 Ave neighs/atom = 645.431 Neighbor list builds = 363 Dangerous builds = 264 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2322780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2322780 -200.6764 -200.6764 -15.881212 -12.537212 50.751507 -85.85793 -200.6764 0 2322800 -200.67745 -200.67745 -5.2260313 13.460198 -31.317536 2.1792443 -200.67745 0 2322900 -200.67761 -200.67761 -0.61863498 -0.47102881 1.3325785 -2.7174547 -200.67761 0 2323000 -200.67765 -200.67765 0.13168888 1.488712 0.10138598 -1.1950314 -200.67765 0 2323100 -200.67765 -200.67765 0.76281562 0.64685875 1.1190305 0.52255762 -200.67765 0 2323200 -200.67766 -200.67766 0.26425269 0.23411833 0.63472527 -0.076085544 -200.67766 0 2323300 -200.67766 -200.67766 0.10036015 0.28355535 -0.3980386 0.4155637 -200.67766 0 2323400 -200.67766 -200.67766 -0.018292847 -0.0073368642 -0.031247584 -0.016294093 -200.67766 0 2323500 -200.67766 -200.67766 1.4996826e-06 9.2212894e-05 0.00020513085 -0.0002928447 -200.67766 0 2323600 -200.67766 -200.67766 4.4136585e-06 2.7969922e-05 1.5036675e-05 -2.9765621e-05 -200.67766 0 2323700 -200.67766 -200.67766 2.4271532e-07 5.0368156e-06 -4.3268907e-06 1.822109e-08 -200.67766 0 2323800 -200.67766 -200.67766 1.6066848e-06 9.4976047e-07 1.2734013e-06 2.5968926e-06 -200.67766 0 2323900 -200.67766 -200.67766 1.3452945e-08 2.7864119e-08 -2.5999696e-08 3.8494414e-08 -200.67766 0 2324000 -200.67766 -200.67766 1.1378269e-09 1.7669869e-09 1.6196295e-09 2.6864432e-11 -200.67766 0 2324100 -200.67766 -200.67766 -1.2279558e-09 -1.4161575e-09 -1.91397e-09 -3.5373975e-10 -200.67766 0 2324163 -200.67766 -200.67766 1.8431127e-10 8.4559069e-11 -1.599084e-10 6.2828315e-10 -200.67766 0 Loop time of 15.3428 on 1 procs for 1383 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.676395946 -200.677660879 -200.677660879 Force two-norm initial, final = 0.413028 2.8559e-12 Force max component initial, final = 0.347701 2.54492e-12 Final line search alpha, max atom move = 1 2.54492e-12 Iterations, force evaluations = 1383 2766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.528 | 13.528 | 13.528 | 0.0 | 88.17 Neigh | 0.94623 | 0.94623 | 0.94623 | 0.0 | 6.17 Comm | 0.3073 | 0.3073 | 0.3073 | 0.0 | 2.00 Output | 0.00081158 | 0.00081158 | 0.00081158 | 0.0 | 0.01 Modify | 0.002805 | 0.002805 | 0.002805 | 0.0 | 0.02 Other | | 0.558 | | | 3.64 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: 74990 ave 74990 max 74990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74990 Ave neighs/atom = 646.466 Neighbor list builds = 307 Dangerous builds = 207 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2324163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2324163 -200.71147 -200.71147 -10.35653 -29.357652 56.657049 -58.368986 -200.71147 0 2324200 -200.71207 -200.71207 0.52042856 6.5874796 -1.5085293 -3.5176646 -200.71207 0 2324300 -200.71212 -200.71212 -0.021710263 -0.0060743162 -0.12694307 0.067886596 -200.71212 0 2324400 -200.71212 -200.71212 -0.43231911 -0.29506348 -0.50227212 -0.49962172 -200.71212 0 2324500 -200.71212 -200.71212 -0.10335738 -0.00031997298 -0.084253559 -0.22549861 -200.71212 0 2324600 -200.71212 -200.71212 -0.0028423729 0.02261466 -0.063116432 0.031974653 -200.71212 0 2324700 -200.71212 -200.71212 0.0019027897 0.0013873111 0.0023386552 0.0019824029 -200.71212 0 2324800 -200.71212 -200.71212 -3.3789758e-05 -9.1112226e-05 -0.00014056141 0.00013030436 -200.71212 0 2324826 -200.71212 -200.71212 0.00022338989 0.00063569375 0.00032750631 -0.0002930304 -200.71212 0 Loop time of 7.08636 on 1 procs for 663 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 = -200.711474534 -200.712117338 -200.712117338 Force two-norm initial, final = 0.353526 3.13418e-06 Force max component initial, final = 0.236344 2.57423e-06 Final line search alpha, max atom move = 1 2.57423e-06 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4411 | 6.4411 | 6.4411 | 0.0 | 90.89 Neigh | 0.2198 | 0.2198 | 0.2198 | 0.0 | 3.10 Comm | 0.10366 | 0.10366 | 0.10366 | 0.0 | 1.46 Output | 0.00040388 | 0.00040388 | 0.00040388 | 0.0 | 0.01 Modify | 0.0013328 | 0.0013328 | 0.0013328 | 0.0 | 0.02 Other | | 0.3201 | | | 4.52 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: 74970 ave 74970 max 74970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74970 Ave neighs/atom = 646.293 Neighbor list builds = 72 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2324826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2324826 -200.73048 -200.73048 -5.536693 -45.334432 60.301104 -31.57675 -200.73048 0 2324900 -200.73072 -200.73072 0.38973492 2.4498579 -3.0587575 1.7781044 -200.73072 0 2325000 -200.73073 -200.73073 0.24921815 0.40950272 -0.20707147 0.54522319 -200.73073 0 2325100 -200.73073 -200.73073 -0.023575013 -0.023749877 0.027314267 -0.074289428 -200.73073 0 2325200 -200.73073 -200.73073 -0.021938193 -0.022081311 -0.026659433 -0.017073836 -200.73073 0 2325300 -200.73073 -200.73073 -5.2559705e-05 0.00018185896 6.7745406e-05 -0.00040728348 -200.73073 0 2325400 -200.73073 -200.73073 -2.006227e-05 0.00014211245 4.1593279e-05 -0.00024389254 -200.73073 0 2325500 -200.73073 -200.73073 -1.1746835e-07 -2.5564813e-07 5.1148489e-07 -6.0824182e-07 -200.73073 0 2325600 -200.73073 -200.73073 -1.0738221e-07 3.675388e-07 -2.8997544e-07 -3.9971e-07 -200.73073 0 2325700 -200.73073 -200.73073 3.1017026e-10 -1.2576195e-09 6.8816482e-10 1.4999655e-09 -200.73073 0 2325726 -200.73073 -200.73073 3.6122168e-09 1.3866333e-09 3.0075015e-09 6.4425157e-09 -200.73073 0 Loop time of 9.45582 on 1 procs for 900 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.730479597 -200.730730866 -200.730730866 Force two-norm initial, final = 0.332203 2.97638e-11 Force max component initial, final = 0.244146 2.60866e-11 Final line search alpha, max atom move = 1 2.60866e-11 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7886 | 8.7886 | 8.7886 | 0.0 | 92.94 Neigh | 0.17515 | 0.17515 | 0.17515 | 0.0 | 1.85 Comm | 0.14229 | 0.14229 | 0.14229 | 0.0 | 1.50 Output | 0.00052094 | 0.00052094 | 0.00052094 | 0.0 | 0.01 Modify | 0.001847 | 0.001847 | 0.001847 | 0.0 | 0.02 Other | | 0.3474 | | | 3.67 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: 74890 ave 74890 max 74890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74890 Ave neighs/atom = 645.603 Neighbor list builds = 58 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2325726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2325726 -200.73461 -200.73461 -1.0795145 -58.000747 61.514601 -6.7523976 -200.73461 0 2325800 -200.73472 -200.73472 -0.42142026 -0.31478997 -0.39507072 -0.5544001 -200.73472 0 2325900 -200.73472 -200.73472 -0.24737636 -0.26983976 -0.38368382 -0.088605501 -200.73472 0 2326000 -200.73472 -200.73472 -0.035393811 -0.046928285 -0.075868729 0.016615582 -200.73472 0 2326100 -200.73472 -200.73472 -0.013311212 -0.016888689 -0.012351596 -0.010693351 -200.73472 0 2326200 -200.73472 -200.73472 0.01651111 0.031482067 0.0052074893 0.012843775 -200.73472 0 2326300 -200.73472 -200.73472 0.011331259 -0.0029527697 0.017913683 0.019032864 -200.73472 0 2326400 -200.73472 -200.73472 -0.0095829526 -0.0060774851 -0.015040548 -0.0076308246 -200.73472 0 2326500 -200.73472 -200.73472 0.0008847939 0.00028797085 0.002675689 -0.00030927816 -200.73472 0 2326555 -200.73472 -200.73472 0.00011659843 0.0010423715 6.4749762e-06 -0.00069905122 -200.73472 0 Loop time of 8.6674 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 = -200.734610705 -200.734716513 -200.734716513 Force two-norm initial, final = 0.343471 7.66881e-06 Force max component initial, final = 0.249047 4.22165e-06 Final line search alpha, max atom move = 1 4.22165e-06 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1046 | 8.1046 | 8.1046 | 0.0 | 93.51 Neigh | 0.1135 | 0.1135 | 0.1135 | 0.0 | 1.31 Comm | 0.13167 | 0.13167 | 0.13167 | 0.0 | 1.52 Output | 0.00052071 | 0.00052071 | 0.00052071 | 0.0 | 0.01 Modify | 0.0016572 | 0.0016572 | 0.0016572 | 0.0 | 0.02 Other | | 0.3154 | | | 3.64 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: 74814 ave 74814 max 74814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74814 Ave neighs/atom = 644.948 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 : 2326555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2326555 -200.7266 -200.7266 2.007382 -66.973606 60.015351 12.980401 -200.7266 0 2326600 -200.72674 -200.72674 0.16220059 0.2600014 -0.025219308 0.25181968 -200.72674 0 2326700 -200.72674 -200.72674 0.63796425 0.29729581 0.72728458 0.88931235 -200.72674 0 2326800 -200.72674 -200.72674 -0.035079394 0.04510411 -0.031819579 -0.11852271 -200.72674 0 2326900 -200.72674 -200.72674 -0.027241592 0.0019025805 -0.0197208 -0.063906557 -200.72674 0 2327000 -200.72674 -200.72674 0.0083343153 -0.0029642464 0.006499993 0.021467199 -200.72674 0 2327100 -200.72674 -200.72674 -0.022337898 -0.029589766 -0.020862068 -0.016561861 -200.72674 0 2327192 -200.72674 -200.72674 -6.9736023e-05 -0.00036090982 -0.00019144202 0.00034314377 -200.72674 0 Loop time of 6.64794 on 1 procs for 637 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 = -200.726602721 -200.726740913 -200.726740913 Force two-norm initial, final = 0.368057 2.6072e-06 Force max component initial, final = 0.271146 1.46179e-06 Final line search alpha, max atom move = 1 1.46179e-06 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.168 | 6.168 | 6.168 | 0.0 | 92.78 Neigh | 0.063236 | 0.063236 | 0.063236 | 0.0 | 0.95 Comm | 0.094019 | 0.094019 | 0.094019 | 0.0 | 1.41 Output | 0.0003531 | 0.0003531 | 0.0003531 | 0.0 | 0.01 Modify | 0.0012648 | 0.0012648 | 0.0012648 | 0.0 | 0.02 Other | | 0.3211 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74458 ave 74458 max 74458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74458 Ave neighs/atom = 641.879 Neighbor list builds = 16 Dangerous builds = 10 All done Total wall time: 14:47:19 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 6.07015 6.07015 6.07015 Created orthogonal box = (0 0 0) to (7.43439 4.29225 203.267) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 9.91252 8.58449 10.5138 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 = 20.5961 ghost atom cutoff = 20.5961 binsize = 10.298, 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 -200.11441 -200.11441 200.60977 -267.09364 -267.09364 1136.0166 -200.11441 0 100 -200.33894 -200.33894 38.837873 33.139958 28.458396 54.915265 -200.33894 0 200 -200.34192 -200.34192 -5.7667263 -22.750078 -3.291952 8.7418508 -200.34192 0 300 -200.34284 -200.34284 2.7735241 -2.4880938 3.9461161 6.8625499 -200.34284 0 400 -200.34437 -200.34437 2.610406 -4.2259579 36.77198 -24.714804 -200.34437 0 500 -200.65585 -200.65585 107.24947 -56.171456 154.94976 222.97009 -200.65585 0 600 -200.70022 -200.70022 9.8156787 100.85664 -55.657477 -15.752129 -200.70022 0 700 -200.7193 -200.7193 -2.8663477 -43.679098 -27.418356 62.49841 -200.7193 0 800 -200.72329 -200.72329 -5.8814406 -21.282502 20.216437 -16.578257 -200.72329 0 900 -200.73039 -200.73039 -4.7441294 7.6234595 -20.371481 -1.4843671 -200.73039 0 1000 -200.73394 -200.73394 -7.9211736 -10.979412 -17.428896 4.6447878 -200.73394 0 1100 -200.73733 -200.73733 4.7916063 3.7335631 -8.6856985 19.326954 -200.73733 0 1200 -200.74068 -200.74068 1.0532476 1.6602735 1.0705478 0.42892134 -200.74068 0 1300 -200.74115 -200.74115 1.0235318 -2.6848278 2.7149468 3.0404765 -200.74115 0 1400 -200.74136 -200.74136 -2.690903 5.3897785 -7.3215809 -6.1409068 -200.74136 0 1500 -200.74153 -200.74153 0.53710839 0.28234661 1.6069851 -0.27800651 -200.74153 0 1600 -200.74156 -200.74156 -1.0737168 -1.4655615 -1.20959 -0.54599873 -200.74156 0 1700 -200.7416 -200.7416 -0.82119888 -0.9363489 -1.3186369 -0.20861085 -200.7416 0 1800 -200.74164 -200.74164 -0.24835629 -2.4367141 -0.14378847 1.8354337 -200.74164 0 1900 -200.74166 -200.74166 0.026989972 -0.2454956 -0.45937209 0.78583761 -200.74166 0 2000 -200.74169 -200.74169 1.2606226 3.085214 0.1282277 0.56842608 -200.74169 0 2100 -200.7417 -200.7417 -0.017523872 -0.17087736 0.0083618962 0.10994385 -200.7417 0 2200 -200.7417 -200.7417 -0.47169757 0.041133881 -0.24161791 -1.2146087 -200.7417 0 2300 -200.74171 -200.74171 -0.28660921 1.4213707 -1.2973273 -0.98387107 -200.74171 0 2400 -200.74172 -200.74172 0.11563377 0.11777581 -0.084711073 0.31383657 -200.74172 0 2500 -200.74172 -200.74172 -0.10720862 -0.15978335 -0.0051942734 -0.15664824 -200.74172 0 2600 -200.74172 -200.74172 0.020606751 -0.32271084 -0.15138168 0.53591277 -200.74172 0 2700 -200.74172 -200.74172 0.0040261797 0.3455682 -0.13243068 -0.20105897 -200.74172 0 2800 -200.74172 -200.74172 -0.054734937 -0.06997818 -0.053370456 -0.040856175 -200.74172 0 2900 -200.74172 -200.74172 -0.016221226 -0.04329871 0.0042629012 -0.0096278703 -200.74172 0 3000 -200.74172 -200.74172 -0.011580167 0.031479752 0.025738153 -0.091958407 -200.74172 0 3100 -200.74172 -200.74172 -0.043044413 -0.12970081 -0.061132404 0.061699971 -200.74172 0 3200 -200.74172 -200.74172 -0.21473951 -0.24002471 -0.027890899 -0.37630291 -200.74172 0 3300 -200.74172 -200.74172 0.031266942 0.076381555 0.029775426 -0.012356155 -200.74172 0 3400 -200.74172 -200.74172 -0.0098092893 -0.0062183502 -0.0079806512 -0.015228866 -200.74172 0 3500 -200.74172 -200.74172 -0.0034173579 -0.0012423383 0.034989255 -0.04399899 -200.74172 0 3600 -200.74172 -200.74172 -0.0068567209 -0.018476866 -0.013726442 0.011633145 -200.74172 0 3700 -200.74172 -200.74172 0.00072619555 0.0031444193 -0.00059461294 -0.00037121966 -200.74172 0 3800 -200.74172 -200.74172 0.0046645739 -0.0020961284 0.0094744626 0.0066153874 -200.74172 0 3900 -200.74172 -200.74172 4.4426664e-05 0.00012333941 0.00023667487 -0.00022673428 -200.74172 0 3998 -200.74172 -200.74172 6.6596137e-06 0.001124247 -0.0006423809 -0.0004618873 -200.74172 0 Loop time of 46.4173 on 1 procs for 3998 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.114409236 -200.741718467 -200.741718467 Force two-norm initial, final = 5.02153 5.68982e-06 Force max component initial, final = 4.59908 4.56617e-06 Final line search alpha, max atom move = 1 4.56617e-06 Iterations, force evaluations = 3998 7992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.179 | 39.179 | 39.179 | 0.0 | 84.41 Neigh | 4.4828 | 4.4828 | 4.4828 | 0.0 | 9.66 Comm | 1.0432 | 1.0432 | 1.0432 | 0.0 | 2.25 Output | 0.010485 | 0.010485 | 0.010485 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.702 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9390 ave 9390 max 9390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73282 ave 73282 max 73282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73282 Ave neighs/atom = 631.741 Neighbor list builds = 1474 Dangerous builds = 961 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 3998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3998 -200.10522 -200.10522 202.54448 294.65672 -822.15955 1135.1363 -200.10522 0 4000 -200.12969 -200.12969 171.36827 151.73763 284.60041 77.766774 -200.12969 0 4100 -200.64207 -200.64207 -27.5411 -55.177766 25.922006 -53.367542 -200.64207 0 4200 -200.70411 -200.70411 12.352808 9.6418475 22.855363 4.5612138 -200.70411 0 4300 -200.72821 -200.72821 -2.3806631 -11.130754 11.702075 -7.7133105 -200.72821 0 4400 -200.73249 -200.73249 -0.50426635 0.93615933 -2.6582537 0.20929529 -200.73249 0 4500 -200.7331 -200.7331 1.7147834 -1.4328487 -2.0217186 8.5989175 -200.7331 0 4600 -200.73357 -200.73357 -2.0650793 -1.3950711 -1.7215151 -3.0786516 -200.73357 0 4700 -200.73457 -200.73457 1.4229194 0.58007989 2.3880605 1.3006178 -200.73457 0 4800 -200.73464 -200.73464 1.2369016 0.985384 2.3487174 0.37660332 -200.73464 0 4900 -200.73483 -200.73483 -0.74711578 0.20030639 -0.6291687 -1.812485 -200.73483 0 5000 -200.73488 -200.73488 2.0750153 2.6016825 1.1225082 2.5008553 -200.73488 0 5100 -200.73492 -200.73492 -0.10666402 0.65527539 -1.1392392 0.16397179 -200.73492 0 5200 -200.73493 -200.73493 0.030673548 -0.091982006 0.69562536 -0.51162271 -200.73493 0 5300 -200.73494 -200.73494 0.61033892 0.50138437 0.61679053 0.71284186 -200.73494 0 5400 -200.73495 -200.73495 -1.4060235 -1.3956929 -0.87781273 -1.9445648 -200.73495 0 5500 -200.73496 -200.73496 -0.61485497 -0.9749583 -0.32395917 -0.54564744 -200.73496 0 5600 -200.73497 -200.73497 -0.58548565 -0.55159802 -0.69097196 -0.51388698 -200.73497 0 5700 -200.73497 -200.73497 0.0012162749 0.79653101 -0.18765667 -0.60522552 -200.73497 0 5800 -200.73497 -200.73497 0.044086327 0.23475421 -0.1791837 0.076688475 -200.73497 0 5900 -200.73498 -200.73498 0.005944651 0.10059518 0.1654794 -0.24824063 -200.73498 0 6000 -200.73498 -200.73498 0.028072449 -0.22543931 -0.061613408 0.37127007 -200.73498 0 6100 -200.73498 -200.73498 -0.095412928 -0.4045699 -0.40372585 0.52205696 -200.73498 0 6200 -200.73498 -200.73498 0.020480032 0.0081964608 -0.2284802 0.28172383 -200.73498 0 6300 -200.73498 -200.73498 0.16460226 0.17647319 0.38462417 -0.067290569 -200.73498 0 6400 -200.73498 -200.73498 0.03409914 0.12128213 0.062336416 -0.081321124 -200.73498 0 6500 -200.73498 -200.73498 -0.011731641 -0.0088523645 -0.011505263 -0.014837296 -200.73498 0 6600 -200.73498 -200.73498 -0.021759697 -0.015718219 -0.022474969 -0.027085904 -200.73498 0 6700 -200.73498 -200.73498 -0.016739158 -0.018778998 -0.022574736 -0.0088637389 -200.73498 0 6800 -200.73498 -200.73498 -0.014726133 -0.011435367 -0.01879924 -0.013943791 -200.73498 0 6900 -200.73498 -200.73498 0.0020362099 0.0073917859 0.00034556279 -0.0016287189 -200.73498 0 7000 -200.73498 -200.73498 -0.00067925305 -0.016851156 -0.0050878895 0.019901287 -200.73498 0 7100 -200.73498 -200.73498 0.020046917 -0.00099556752 0.010369813 0.050766505 -200.73498 0 7200 -200.73498 -200.73498 -0.00328897 -0.0021097578 -0.0035566421 -0.00420051 -200.73498 0 7277 -200.73498 -200.73498 0.00063548469 0.003072094 0.0017417449 -0.0029073849 -200.73498 0 Loop time of 37.1604 on 1 procs for 3279 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.1052179 -200.734981078 -200.734981078 Force two-norm initial, final = 5.93826 2.80503e-05 Force max component initial, final = 4.59533 1.23955e-05 Final line search alpha, max atom move = 1 1.23955e-05 Iterations, force evaluations = 3279 6556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.194 | 32.194 | 32.194 | 0.0 | 86.64 Neigh | 2.816 | 2.816 | 2.816 | 0.0 | 7.58 Comm | 0.75109 | 0.75109 | 0.75109 | 0.0 | 2.02 Output | 0.0019188 | 0.0019188 | 0.0019188 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.397 | | | 3.76 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: 74882 ave 74882 max 74882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74882 Ave neighs/atom = 645.534 Neighbor list builds = 914 Dangerous builds = 577 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7277 -200.73481 -200.73481 -0.24250079 -10.633343 9.9949839 -0.089143627 -200.73481 0 7300 -200.73482 -200.73482 0.0056480598 0.015227648 -0.0081862253 0.0099027565 -200.73482 0 7400 -200.73482 -200.73482 -0.0032931433 -0.0089888437 -0.0079181629 0.0070275765 -200.73482 0 7500 -200.73482 -200.73482 0.0054332948 0.0050057483 0.0086558654 0.0026382708 -200.73482 0 7600 -200.73482 -200.73482 -0.0039557855 -0.010552226 -0.00071480879 -0.00060032154 -200.73482 0 7700 -200.73482 -200.73482 -0.00022483159 -0.00016582897 -0.0001141207 -0.0003945451 -200.73482 0 7706 -200.73482 -200.73482 -1.4374446e-06 4.4632497e-06 3.1058154e-06 -1.1881399e-05 -200.73482 0 Loop time of 4.49567 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 = linesearch alpha is zero Energy initial, next-to-last, final = -200.734812781 -200.734815642 -200.734815642 Force two-norm initial, final = 0.0590891 2.10864e-07 Force max component initial, final = 0.0430497 4.81025e-08 Final line search alpha, max atom move = 0.5 2.40512e-08 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2256 | 4.2256 | 4.2256 | 0.0 | 93.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06147 | 0.06147 | 0.06147 | 0.0 | 1.37 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.01 Modify | 0.00084114 | 0.00084114 | 0.00084114 | 0.0 | 0.02 Other | | 0.2075 | | | 4.62 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: 74874 ave 74874 max 74874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74874 Ave neighs/atom = 645.466 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 : 7706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7706 -200.73432 -200.73432 0.10122882 -10.51417 9.9918326 0.82602352 -200.73432 0 7800 -200.73433 -200.73433 -0.0083598419 -0.020586979 -0.0096131979 0.0051206516 -200.73433 0 7900 -200.73433 -200.73433 -0.0013807056 -0.0014973769 -0.0029655747 0.00032083466 -200.73433 0 8000 -200.73433 -200.73433 0.011799718 0.015562572 0.00097275469 0.018863826 -200.73433 0 8100 -200.73433 -200.73433 -0.00062072667 0.0011480638 -0.0010995086 -0.0019107353 -200.73433 0 8200 -200.73433 -200.73433 0.0015227086 0.001288144 -0.00070026501 0.0039802469 -200.73433 0 8300 -200.73433 -200.73433 -0.00049355306 -0.000514199 -0.00062057246 -0.00034588772 -200.73433 0 8400 -200.73433 -200.73433 0.00017031258 0.00030710591 0.00034870644 -0.00014487461 -200.73433 0 8412 -200.73433 -200.73433 -1.3021666e-07 4.2585689e-07 -1.1995924e-06 3.8308553e-07 -200.73433 0 Loop time of 7.29076 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.734323069 -200.734326023 -200.734326023 Force two-norm initial, final = 0.0588272 5.01784e-07 Force max component initial, final = 0.0425672 1.1562e-07 Final line search alpha, max atom move = 0.5 5.78101e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8301 | 6.8301 | 6.8301 | 0.0 | 93.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11653 | 0.11653 | 0.11653 | 0.0 | 1.60 Output | 0.00041533 | 0.00041533 | 0.00041533 | 0.0 | 0.01 Modify | 0.0014298 | 0.0014298 | 0.0014298 | 0.0 | 0.02 Other | | 0.3423 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74882 ave 74882 max 74882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74882 Ave neighs/atom = 645.534 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 : 8412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8412 -200.73352 -200.73352 -0.035764668 -10.926453 9.6514911 1.1676683 -200.73352 0 8500 -200.73353 -200.73353 -0.025075029 0.012528798 -0.064356994 -0.023396892 -200.73353 0 8600 -200.73353 -200.73353 -0.0015570453 -0.003192129 -0.0016653852 0.00018637828 -200.73353 0 8700 -200.73353 -200.73353 -0.0010440663 -0.0054970143 -0.0015199665 0.0038847818 -200.73353 0 8767 -200.73353 -200.73353 4.8746503e-07 -4.5506757e-06 7.0040823e-06 -9.910115e-07 -200.73353 0 Loop time of 3.68608 on 1 procs for 355 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.733522785 -200.733526014 -200.733526014 Force two-norm initial, final = 0.0592266 8.72703e-07 Force max component initial, final = 0.0442364 1.67604e-07 Final line search alpha, max atom move = 0.5 8.38019e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4469 | 3.4469 | 3.4469 | 0.0 | 93.51 Neigh | 0.012115 | 0.012115 | 0.012115 | 0.0 | 0.33 Comm | 0.046311 | 0.046311 | 0.046311 | 0.0 | 1.26 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.00 Modify | 0.00069594 | 0.00069594 | 0.00069594 | 0.0 | 0.02 Other | | 0.1799 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74474 ave 74474 max 74474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74474 Ave neighs/atom = 642.017 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 : 8767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8767 -200.73243 -200.73243 0.35889625 -10.722102 9.8957409 1.9030502 -200.73243 0 8800 -200.73243 -200.73243 0.010478689 -0.043582864 0.0046896586 0.070329274 -200.73243 0 8900 -200.73243 -200.73243 0.0069428341 0.0092776213 0.0095208101 0.002030071 -200.73243 0 9000 -200.73243 -200.73243 -0.00039802124 -0.0038348655 0.0019366137 0.00070418814 -200.73243 0 9100 -200.73243 -200.73243 0.00015309053 0.0035753629 -0.0015848021 -0.0015312891 -200.73243 0 9200 -200.73243 -200.73243 -2.7167807e-05 -7.0824236e-06 -8.2151844e-05 7.730847e-06 -200.73243 0 9300 -200.73243 -200.73243 -2.4552619e-06 1.2942771e-06 -4.8749641e-06 -3.7850987e-06 -200.73243 0 9400 -200.73243 -200.73243 -4.0062864e-07 1.49287e-08 -4.2360864e-07 -7.9320599e-07 -200.73243 0 9500 -200.73243 -200.73243 2.1620655e-08 2.6672097e-08 3.1833391e-08 6.3564783e-09 -200.73243 0 9600 -200.73243 -200.73243 -3.1539983e-09 2.2231366e-09 -3.7551851e-09 -7.9299465e-09 -200.73243 0 9700 -200.73243 -200.73243 -7.5171854e-09 -1.4543048e-08 -4.5200006e-09 -3.4885077e-09 -200.73243 0 9715 -200.73243 -200.73243 1.2413201e-09 1.6991428e-09 -6.7729893e-10 2.7021163e-09 -200.73243 0 Loop time of 9.8174 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 = -200.732427441 -200.73243088 -200.73243088 Force two-norm initial, final = 0.059596 1.5806e-11 Force max component initial, final = 0.0434088 1.09396e-11 Final line search alpha, max atom move = 1 1.09396e-11 Iterations, force evaluations = 948 1895 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2044 | 9.2044 | 9.2044 | 0.0 | 93.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14511 | 0.14511 | 0.14511 | 0.0 | 1.48 Output | 0.0005548 | 0.0005548 | 0.0005548 | 0.0 | 0.01 Modify | 0.0018539 | 0.0018539 | 0.0018539 | 0.0 | 0.02 Other | | 0.4654 | | | 4.74 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: 74450 ave 74450 max 74450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74450 Ave neighs/atom = 641.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9715 -200.73105 -200.73105 0.45253454 -10.867237 9.8333728 2.3914674 -200.73105 0 9800 -200.73105 -200.73105 0.0016888103 -0.010167609 0.025208449 -0.0099744098 -200.73105 0 9900 -200.73105 -200.73105 -0.038427483 -0.044360746 -0.032433623 -0.038488081 -200.73105 0 10000 -200.73105 -200.73105 -0.0099625155 -0.0072720086 -0.013399594 -0.0092159438 -200.73105 0 10100 -200.73105 -200.73105 0.00013196186 0.00013030279 0.00015622905 0.00010935374 -200.73105 0 10200 -200.73105 -200.73105 -9.1871925e-08 -3.6538826e-07 2.1208172e-08 6.8564319e-08 -200.73105 0 10300 -200.73105 -200.73105 4.9938385e-09 2.5348795e-09 3.9840235e-09 8.4626126e-09 -200.73105 0 10400 -200.73105 -200.73105 2.9724914e-09 8.9742765e-10 4.6364587e-09 3.3835879e-09 -200.73105 0 10500 -200.73105 -200.73105 3.9412344e-09 4.4789251e-09 -1.3135213e-09 8.6582994e-09 -200.73105 0 10600 -200.73105 -200.73105 6.5581081e-10 8.932384e-10 2.5108587e-10 8.2310815e-10 -200.73105 0 10612 -200.73105 -200.73105 -3.8273578e-10 -7.3263886e-10 -2.940657e-10 -1.2150278e-10 -200.73105 0 Loop time of 9.31727 on 1 procs for 897 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 = -200.731049969 -200.731053759 -200.731053759 Force two-norm initial, final = 0.0601549 3.65509e-12 Force max component initial, final = 0.0439965 2.96634e-12 Final line search alpha, max atom move = 1 2.96634e-12 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7397 | 8.7397 | 8.7397 | 0.0 | 93.80 Neigh | 0.012098 | 0.012098 | 0.012098 | 0.0 | 0.13 Comm | 0.20142 | 0.20142 | 0.20142 | 0.0 | 2.16 Output | 0.00051594 | 0.00051594 | 0.00051594 | 0.0 | 0.01 Modify | 0.0017514 | 0.0017514 | 0.0017514 | 0.0 | 0.02 Other | | 0.3618 | | | 3.88 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: 74434 ave 74434 max 74434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74434 Ave neighs/atom = 641.672 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 : 10612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10612 -200.72941 -200.72941 0.54114939 -10.99016 9.7606183 2.8529896 -200.72941 0 10700 -200.72941 -200.72941 0.015905832 0.011141146 -0.010509955 0.047086305 -200.72941 0 10800 -200.72941 -200.72941 -0.018121714 -0.024319743 0.0093926862 -0.039438085 -200.72941 0 10900 -200.72941 -200.72941 0.0052946993 0.0084849503 -0.00086966531 0.008268813 -200.72941 0 11000 -200.72941 -200.72941 -0.0024498942 -0.0054301983 -0.0045971494 0.002677665 -200.72941 0 11094 -200.72941 -200.72941 8.0209287e-06 0.00015214977 5.1537019e-05 -0.000179624 -200.72941 0 Loop time of 5.01945 on 1 procs for 482 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.729406121 -200.729410307 -200.729410307 Force two-norm initial, final = 0.0606674 1.6368e-06 Force max component initial, final = 0.0444943 7.27213e-07 Final line search alpha, max atom move = 1 7.27213e-07 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7428 | 4.7428 | 4.7428 | 0.0 | 94.49 Neigh | 0.016121 | 0.016121 | 0.016121 | 0.0 | 0.32 Comm | 0.068562 | 0.068562 | 0.068562 | 0.0 | 1.37 Output | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.01 Modify | 0.00093365 | 0.00093365 | 0.00093365 | 0.0 | 0.02 Other | | 0.1908 | | | 3.80 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: 74434 ave 74434 max 74434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74434 Ave neighs/atom = 641.672 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11094 -200.72751 -200.72751 0.32505574 -11.178294 9.6657081 2.4877534 -200.72751 0 11100 -200.72752 -200.72752 0.79164951 2.8545675 0.019816036 -0.49943502 -200.72752 0 11200 -200.72752 -200.72752 -0.002774151 0.041834409 0.022086849 -0.072243711 -200.72752 0 11300 -200.72752 -200.72752 1.5281331e-05 0.0039582261 -0.0018857741 -0.0020266081 -200.72752 0 11400 -200.72752 -200.72752 -0.0061673059 -0.0028928905 -0.0012451419 -0.014363885 -200.72752 0 11500 -200.72752 -200.72752 9.4497325e-06 1.3834303e-05 -0.00013256076 0.00014707566 -200.72752 0 11600 -200.72752 -200.72752 -1.3993392e-07 7.8887461e-09 -2.6793477e-07 -1.5975575e-07 -200.72752 0 11700 -200.72752 -200.72752 -1.8453412e-08 -2.374404e-08 -3.8488513e-09 -2.7767346e-08 -200.72752 0 11725 -200.72752 -200.72752 1.3312035e-07 -1.5238046e-07 3.5811288e-07 1.9362864e-07 -200.72752 0 Loop time of 6.57178 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 = -200.727513109 -200.727517518 -200.727517518 Force two-norm initial, final = 0.0607312 1.76976e-09 Force max component initial, final = 0.0452562 1.44976e-09 Final line search alpha, max atom move = 1 1.44976e-09 Iterations, force evaluations = 631 1261 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1787 | 6.1787 | 6.1787 | 0.0 | 94.02 Neigh | 0.019888 | 0.019888 | 0.019888 | 0.0 | 0.30 Comm | 0.12036 | 0.12036 | 0.12036 | 0.0 | 1.83 Output | 0.00039911 | 0.00039911 | 0.00039911 | 0.0 | 0.01 Modify | 0.0012248 | 0.0012248 | 0.0012248 | 0.0 | 0.02 Other | | 0.2512 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74466 ave 74466 max 74466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74466 Ave neighs/atom = 641.948 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 : 11725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11725 -200.72539 -200.72539 0.70133648 -11.170301 9.585545 3.6887658 -200.72539 0 11800 -200.72539 -200.72539 0.042262058 0.25701678 0.023356667 -0.15358728 -200.72539 0 11900 -200.72539 -200.72539 -0.0046266503 0.00025418055 -0.028921669 0.014787538 -200.72539 0 12000 -200.72539 -200.72539 -0.00075787199 0.00032644945 -0.0020256243 -0.00057444113 -200.72539 0 12100 -200.72539 -200.72539 1.1742077e-06 -8.9346269e-05 -9.0029983e-05 0.00018289888 -200.72539 0 12118 -200.72539 -200.72539 -3.8582135e-07 5.1316228e-07 4.5330619e-08 -1.7159569e-06 -200.72539 0 Loop time of 4.10793 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 = linesearch alpha is zero Energy initial, next-to-last, final = -200.725385868 -200.725390918 -200.725390918 Force two-norm initial, final = 0.0615115 1.13745e-07 Force max component initial, final = 0.045224 2.32001e-08 Final line search alpha, max atom move = 0.5 1.16001e-08 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8707 | 3.8707 | 3.8707 | 0.0 | 94.22 Neigh | 0.01175 | 0.01175 | 0.01175 | 0.0 | 0.29 Comm | 0.067115 | 0.067115 | 0.067115 | 0.0 | 1.63 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.01 Modify | 0.00078535 | 0.00078535 | 0.00078535 | 0.0 | 0.02 Other | | 0.1574 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74410 ave 74410 max 74410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74410 Ave neighs/atom = 641.466 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 : 12118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12118 -200.72304 -200.72304 0.71375793 -11.382341 9.4826424 4.0409723 -200.72304 0 12200 -200.72305 -200.72305 0.17247303 0.27697858 0.27010009 -0.029659566 -200.72305 0 12300 -200.72305 -200.72305 -0.0032980367 0.00063915844 -0.006940455 -0.0035928135 -200.72305 0 12400 -200.72305 -200.72305 0.0022819357 0.00036337203 -0.0015799828 0.008062418 -200.72305 0 12500 -200.72305 -200.72305 3.2521676e-05 3.3932009e-05 3.1444406e-05 3.2188613e-05 -200.72305 0 12600 -200.72305 -200.72305 7.6214637e-09 1.132203e-07 -8.2047778e-08 -8.3081286e-09 -200.72305 0 12700 -200.72305 -200.72305 3.9965012e-11 -1.0702852e-09 -4.4791239e-10 1.6380927e-09 -200.72305 0 12800 -200.72305 -200.72305 3.6523744e-10 -1.7783157e-10 2.6038268e-09 -1.3302829e-09 -200.72305 0 12900 -200.72305 -200.72305 -1.1266831e-10 -1.9281249e-10 -3.293468e-10 1.8415437e-10 -200.72305 0 12957 -200.72305 -200.72305 -1.7781897e-10 -6.1153954e-11 1.7226051e-10 -6.4456347e-10 -200.72305 0 Loop time of 8.80001 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 = -200.72304199 -200.723047515 -200.723047515 Force two-norm initial, final = 0.0622608 2.78568e-12 Force max component initial, final = 0.0460827 2.60956e-12 Final line search alpha, max atom move = 1 2.60956e-12 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3189 | 8.3189 | 8.3189 | 0.0 | 94.53 Neigh | 0.015651 | 0.015651 | 0.015651 | 0.0 | 0.18 Comm | 0.13177 | 0.13177 | 0.13177 | 0.0 | 1.50 Output | 0.00047207 | 0.00047207 | 0.00047207 | 0.0 | 0.01 Modify | 0.001688 | 0.001688 | 0.001688 | 0.0 | 0.02 Other | | 0.3315 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74266 ave 74266 max 74266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74266 Ave neighs/atom = 640.224 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12957 -200.7205 -200.7205 0.72103016 -11.452079 9.2503301 4.3648394 -200.7205 0 13000 -200.7205 -200.7205 -0.057662977 -0.30421474 0.14178268 -0.010556875 -200.7205 0 13100 -200.7205 -200.7205 -0.032041836 -0.050598524 0.064734711 -0.11026169 -200.7205 0 13200 -200.7205 -200.7205 -0.0033596528 -7.0972558e-05 0.00036215112 -0.010370137 -200.7205 0 13262 -200.7205 -200.7205 -0.0020335998 -0.00021197047 0.0023991588 -0.0082879877 -200.7205 0 Loop time of 3.19942 on 1 procs for 305 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.720497722 -200.720503651 -200.720503651 Force two-norm initial, final = 0.0622714 4.26588e-05 Force max component initial, final = 0.0463653 3.35546e-05 Final line search alpha, max atom move = 1 3.35546e-05 Iterations, force evaluations = 305 610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9956 | 2.9956 | 2.9956 | 0.0 | 93.63 Neigh | 0.02001 | 0.02001 | 0.02001 | 0.0 | 0.63 Comm | 0.057685 | 0.057685 | 0.057685 | 0.0 | 1.80 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.01 Modify | 0.00059819 | 0.00059819 | 0.00059819 | 0.0 | 0.02 Other | | 0.1254 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74226 ave 74226 max 74226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74226 Ave neighs/atom = 639.879 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13262 -200.71777 -200.71777 0.71992022 -11.616247 9.2203509 4.5556568 -200.71777 0 13300 -200.71778 -200.71778 -0.047845526 -0.05134057 -0.087591648 -0.0046043594 -200.71778 0 13400 -200.71778 -200.71778 -0.0023074669 0.0039247363 0.0074016707 -0.018248808 -200.71778 0 13500 -200.71778 -200.71778 -0.020793197 0.025378392 -0.019316644 -0.068441337 -200.71778 0 13600 -200.71778 -200.71778 0.00014216613 -0.0031335411 0.001777752 0.0017822875 -200.71778 0 13649 -200.71778 -200.71778 0.00060975301 -0.00055271734 0.0013585728 0.0010234035 -200.71778 0 Loop time of 4.06536 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 = -200.717770558 -200.717776924 -200.717776924 Force two-norm initial, final = 0.0629326 8.18927e-06 Force max component initial, final = 0.0470302 5.50011e-06 Final line search alpha, max atom move = 1 5.50011e-06 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7791 | 3.7791 | 3.7791 | 0.0 | 92.96 Neigh | 0.019822 | 0.019822 | 0.019822 | 0.0 | 0.49 Comm | 0.067647 | 0.067647 | 0.067647 | 0.0 | 1.66 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.01 Modify | 0.00077105 | 0.00077105 | 0.00077105 | 0.0 | 0.02 Other | | 0.1978 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74186 ave 74186 max 74186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74186 Ave neighs/atom = 639.534 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 : 13649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13649 -200.71488 -200.71488 0.9564063 -11.27509 9.1169035 5.0274053 -200.71488 0 13700 -200.71488 -200.71488 0.029465345 0.046373273 0.072196572 -0.030173811 -200.71488 0 13800 -200.71488 -200.71488 0.002615352 0.0024648071 0.0012521415 0.0041291075 -200.71488 0 13900 -200.71488 -200.71488 0.00089987816 0.00014013402 0.00076471486 0.0017947856 -200.71488 0 14000 -200.71488 -200.71488 0.00011313277 -6.2897114e-07 0.00010915843 0.00023086885 -200.71488 0 14091 -200.71488 -200.71488 1.2637892e-09 -7.4847896e-09 4.4371157e-09 6.8390414e-09 -200.71488 0 Loop time of 4.61896 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 = linesearch alpha is zero Energy initial, next-to-last, final = -200.714877527 -200.714884307 -200.714884307 Force two-norm initial, final = 0.0622696 1.35102e-09 Force max component initial, final = 0.0456493 3.2672e-10 Final line search alpha, max atom move = 0.5 1.6336e-10 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3826 | 4.3826 | 4.3826 | 0.0 | 94.88 Neigh | 0.023985 | 0.023985 | 0.023985 | 0.0 | 0.52 Comm | 0.056314 | 0.056314 | 0.056314 | 0.0 | 1.22 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.00 Modify | 0.00087523 | 0.00087523 | 0.00087523 | 0.0 | 0.02 Other | | 0.1549 | | | 3.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74186 ave 74186 max 74186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74186 Ave neighs/atom = 639.534 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 : 14091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14091 -200.71183 -200.71183 1.007053 -11.244891 8.9756054 5.2904445 -200.71183 0 14100 -200.71184 -200.71184 -0.30561453 -0.92170327 1.4877142 -1.4828546 -200.71184 0 14200 -200.71184 -200.71184 -0.063940358 -0.14983665 -0.062497776 0.020513349 -200.71184 0 14300 -200.71184 -200.71184 -0.00069545656 0.055867185 0.01163183 -0.069585385 -200.71184 0 14400 -200.71184 -200.71184 0.0080712555 -0.0055158973 0.0024540865 0.027275577 -200.71184 0 14500 -200.71184 -200.71184 0.0043974585 0.0042930649 0.0034717534 0.0054275572 -200.71184 0 14600 -200.71184 -200.71184 4.1532762e-06 1.3350236e-05 1.0380847e-05 -1.1271255e-05 -200.71184 0 14700 -200.71184 -200.71184 1.0919613e-08 -6.6512259e-08 6.6205727e-08 3.3065373e-08 -200.71184 0 Loop time of 6.38129 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 = -200.711833562 -200.711840713 -200.711840713 Force two-norm initial, final = 0.0622154 7.99197e-10 Force max component initial, final = 0.0455274 2.6931e-10 Final line search alpha, max atom move = 1 2.6931e-10 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0234 | 6.0234 | 6.0234 | 0.0 | 94.39 Neigh | 0.015905 | 0.015905 | 0.015905 | 0.0 | 0.25 Comm | 0.10674 | 0.10674 | 0.10674 | 0.0 | 1.67 Output | 0.0085192 | 0.0085192 | 0.0085192 | 0.0 | 0.13 Modify | 0.0011909 | 0.0011909 | 0.0011909 | 0.0 | 0.02 Other | | 0.2255 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74186 ave 74186 max 74186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74186 Ave neighs/atom = 639.534 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 : 14700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14700 -200.70866 -200.70866 0.84221109 -11.354055 8.6463971 5.2342913 -200.70866 0 14800 -200.70866 -200.70866 -0.068071795 -0.05832447 -0.059538249 -0.086352665 -200.70866 0 14900 -200.70866 -200.70866 -0.0035873126 0.0085766929 0.010044316 -0.029382947 -200.70866 0 15000 -200.70866 -200.70866 -0.025520022 -0.019446647 -0.021556746 -0.035556673 -200.70866 0 15100 -200.70866 -200.70866 0.0029646321 -0.0051892968 0.028808397 -0.014725204 -200.70866 0 15200 -200.70866 -200.70866 0.0010401338 0.0035790075 0.0018472211 -0.0023058271 -200.70866 0 15300 -200.70866 -200.70866 -0.00012476464 -0.0001605005 -6.2884417e-05 -0.000150909 -200.70866 0 15400 -200.70866 -200.70866 4.0120012e-06 3.5344675e-06 2.0432448e-06 6.4582915e-06 -200.70866 0 15500 -200.70866 -200.70866 7.3319559e-07 1.2906855e-07 2.7805309e-07 1.7924652e-06 -200.70866 0 15600 -200.70866 -200.70866 -2.9273904e-09 -5.2367837e-09 -2.3925965e-09 -1.1527911e-09 -200.70866 0 15652 -200.70866 -200.70866 -7.447386e-10 -1.0979713e-09 -1.4374656e-09 3.0122112e-10 -200.70866 0 Loop time of 9.95588 on 1 procs for 952 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.708656996 -200.708664349 -200.708664349 Force two-norm initial, final = 0.0617087 7.58001e-12 Force max component initial, final = 0.0459697 5.81967e-12 Final line search alpha, max atom move = 1 5.81967e-12 Iterations, force evaluations = 952 1903 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3451 | 9.3451 | 9.3451 | 0.0 | 93.87 Neigh | 0.031954 | 0.031954 | 0.031954 | 0.0 | 0.32 Comm | 0.17523 | 0.17523 | 0.17523 | 0.0 | 1.76 Output | 0.00054216 | 0.00054216 | 0.00054216 | 0.0 | 0.01 Modify | 0.0018206 | 0.0018206 | 0.0018206 | 0.0 | 0.02 Other | | 0.4012 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74186 ave 74186 max 74186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74186 Ave neighs/atom = 639.534 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 : 15652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15652 -200.70536 -200.70536 1.0294095 -11.206282 8.6685187 5.6259921 -200.70536 0 15700 -200.70537 -200.70537 -0.4090769 -0.5031413 -0.39032678 -0.33376261 -200.70537 0 15800 -200.70537 -200.70537 -0.021622833 -0.017502791 -0.028864313 -0.018501397 -200.70537 0 15900 -200.70537 -200.70537 -0.0032372337 -0.0033888207 0.003949808 -0.010272688 -200.70537 0 15939 -200.70537 -200.70537 -0.0019827239 -0.0025355135 -0.0025607956 -0.00085186275 -200.70537 0 Loop time of 3.03076 on 1 procs for 287 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.705364557 -200.705372306 -200.705372306 Force two-norm initial, final = 0.0618952 1.96098e-05 Force max component initial, final = 0.0453718 1.03676e-05 Final line search alpha, max atom move = 1 1.03676e-05 Iterations, force evaluations = 287 574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7972 | 2.7972 | 2.7972 | 0.0 | 92.29 Neigh | 0.047948 | 0.047948 | 0.047948 | 0.0 | 1.58 Comm | 0.056492 | 0.056492 | 0.056492 | 0.0 | 1.86 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.0005548 | 0.0005548 | 0.0005548 | 0.0 | 0.02 Other | | 0.1284 | | | 4.24 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: 74186 ave 74186 max 74186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74186 Ave neighs/atom = 639.534 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15939 -200.70197 -200.70197 1.1810197 -10.880738 8.510656 5.9131408 -200.70197 0 16000 -200.70198 -200.70198 0.058042223 0.072148541 0.056035513 0.045942616 -200.70198 0 16100 -200.70198 -200.70198 -0.068847115 -0.054639066 -0.045854825 -0.10604745 -200.70198 0 16200 -200.70198 -200.70198 0.024261294 0.032556973 0.040786523 -0.00055961289 -200.70198 0 16300 -200.70198 -200.70198 -0.010700487 -0.021300374 -0.046001108 0.03520002 -200.70198 0 16400 -200.70198 -200.70198 -0.016797896 -0.017320221 -0.037033868 0.0039604017 -200.70198 0 16500 -200.70198 -200.70198 0.0055104033 0.0034283181 0.0070425595 0.0060603325 -200.70198 0 16600 -200.70198 -200.70198 1.7402962e-05 3.9612527e-05 1.7671689e-05 -5.0753292e-06 -200.70198 0 16680 -200.70198 -200.70198 1.7753836e-08 -3.3872544e-07 4.29742e-07 -3.7755051e-08 -200.70198 0 Loop time of 7.72408 on 1 procs for 741 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.701971275 -200.701979274 -200.701979274 Force two-norm initial, final = 0.061028 3.84002e-08 Force max component initial, final = 0.0440541 8.85294e-09 Final line search alpha, max atom move = 0.5 4.42647e-09 Iterations, force evaluations = 741 1481 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2305 | 7.2305 | 7.2305 | 0.0 | 93.61 Neigh | 0.027745 | 0.027745 | 0.027745 | 0.0 | 0.36 Comm | 0.1453 | 0.1453 | 0.1453 | 0.0 | 1.88 Output | 0.00039172 | 0.00039172 | 0.00039172 | 0.0 | 0.01 Modify | 0.0014997 | 0.0014997 | 0.0014997 | 0.0 | 0.02 Other | | 0.3187 | | | 4.13 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: 74186 ave 74186 max 74186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74186 Ave neighs/atom = 639.534 Neighbor list builds = 10 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16680 -200.69849 -200.69849 1.1532334 -10.931313 8.3311362 6.0598769 -200.69849 0 16700 -200.6985 -200.6985 -1.3416498 -0.65331008 -1.2902471 -2.0813922 -200.6985 0 16800 -200.6985 -200.6985 -0.073527932 -0.022944062 -0.11926319 -0.078376543 -200.6985 0 16900 -200.6985 -200.6985 -0.02573193 -0.046755787 0.026206833 -0.056646837 -200.6985 0 17000 -200.6985 -200.6985 -0.015597489 -0.012582724 -0.001029094 -0.033180649 -200.6985 0 17100 -200.6985 -200.6985 -0.0008087946 -0.0060609706 0.0023073852 0.0013272015 -200.6985 0 17159 -200.6985 -200.6985 0.0046526522 0.0050096016 0.00019926971 0.0087490853 -200.6985 0 Loop time of 4.98479 on 1 procs for 479 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.698492193 -200.698500764 -200.698500764 Force two-norm initial, final = 0.0610159 4.58469e-05 Force max component initial, final = 0.0442593 3.5423e-05 Final line search alpha, max atom move = 1 3.5423e-05 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7076 | 4.7076 | 4.7076 | 0.0 | 94.44 Neigh | 0.011803 | 0.011803 | 0.011803 | 0.0 | 0.24 Comm | 0.05931 | 0.05931 | 0.05931 | 0.0 | 1.19 Output | 0.00031066 | 0.00031066 | 0.00031066 | 0.0 | 0.01 Modify | 0.00095367 | 0.00095367 | 0.00095367 | 0.0 | 0.02 Other | | 0.2048 | | | 4.11 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: 74170 ave 74170 max 74170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74170 Ave neighs/atom = 639.397 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17159 -200.69494 -200.69494 1.1824532 -10.797182 8.151436 6.1931058 -200.69494 0 17200 -200.69495 -200.69495 0.062323097 0.047379643 0.1308013 0.0087883467 -200.69495 0 17300 -200.69495 -200.69495 -0.026387641 -0.035978608 -0.011522434 -0.03166188 -200.69495 0 17315 -200.69495 -200.69495 0.0079579086 0.015048777 0.0042680189 0.0045569305 -200.69495 0 Loop time of 1.64996 on 1 procs for 156 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.69494387 -200.694952253 -200.694952253 Force two-norm initial, final = 0.0604512 7.30143e-05 Force max component initial, final = 0.0437162 6.09348e-05 Final line search alpha, max atom move = 1 6.09348e-05 Iterations, force evaluations = 156 312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5447 | 1.5447 | 1.5447 | 0.0 | 93.62 Neigh | 0.019554 | 0.019554 | 0.019554 | 0.0 | 1.19 Comm | 0.034104 | 0.034104 | 0.034104 | 0.0 | 2.07 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.0003109 | 0.0003109 | 0.0003109 | 0.0 | 0.02 Other | | 0.05112 | | | 3.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74170 ave 74170 max 74170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74170 Ave neighs/atom = 639.397 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 : 17315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17315 -200.69134 -200.69134 1.26476 -10.477732 7.9780334 6.2939789 -200.69134 0 17400 -200.69135 -200.69135 0.35689746 0.47062634 0.15399167 0.44607436 -200.69135 0 17500 -200.69135 -200.69135 -0.063143539 0.052360564 -0.2243514 -0.017439785 -200.69135 0 17600 -200.69135 -200.69135 -0.015454517 -0.053464103 0.029145287 -0.022044735 -200.69135 0 17700 -200.69135 -200.69135 0.050422914 0.1237898 0.019816436 0.0076625086 -200.69135 0 17800 -200.69135 -200.69135 -0.016997898 -0.020068748 -0.011370032 -0.019554914 -200.69135 0 17900 -200.69135 -200.69135 0.00012339688 -0.0078594652 -0.011269417 0.019499073 -200.69135 0 18000 -200.69135 -200.69135 -0.0033319467 -0.0022500597 -0.0014465133 -0.0062992672 -200.69135 0 18100 -200.69135 -200.69135 -0.001506937 -0.00080174478 -0.00091567948 -0.0028033867 -200.69135 0 18200 -200.69135 -200.69135 0.00013160326 0.00040772345 0.00028288022 -0.00029579389 -200.69135 0 18300 -200.69135 -200.69135 0.00071404954 0.00086019734 0.00068255815 0.00059939313 -200.69135 0 18400 -200.69135 -200.69135 2.6965068e-05 1.5617722e-05 1.7921946e-05 4.7355537e-05 -200.69135 0 18500 -200.69135 -200.69135 3.3178029e-08 2.7324715e-07 2.5974606e-07 -4.3345913e-07 -200.69135 0 18600 -200.69135 -200.69135 -8.9792056e-08 5.547028e-08 4.8005951e-08 -3.728524e-07 -200.69135 0 18685 -200.69135 -200.69135 -4.773611e-08 1.2051614e-07 1.1192497e-07 -3.7564944e-07 -200.69135 0 Loop time of 14.3415 on 1 procs for 1370 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.691340781 -200.691349258 -200.691349258 Force two-norm initial, final = 0.0593175 1.68643e-09 Force max component initial, final = 0.0424232 1.52094e-09 Final line search alpha, max atom move = 1 1.52094e-09 Iterations, force evaluations = 1370 2739 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.497 | 13.497 | 13.497 | 0.0 | 94.11 Neigh | 0.032488 | 0.032488 | 0.032488 | 0.0 | 0.23 Comm | 0.2223 | 0.2223 | 0.2223 | 0.0 | 1.55 Output | 0.00073266 | 0.00073266 | 0.00073266 | 0.0 | 0.01 Modify | 0.010915 | 0.010915 | 0.010915 | 0.0 | 0.08 Other | | 0.5779 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73962 ave 73962 max 73962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73962 Ave neighs/atom = 637.603 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 : 18685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18685 -200.6877 -200.6877 1.2112156 -10.492125 7.7702184 6.3555536 -200.6877 0 18700 -200.68771 -200.68771 0.37497418 0.27695177 0.33967982 0.50829094 -200.68771 0 18800 -200.68771 -200.68771 0.045830154 0.33716744 -0.14649123 -0.053185748 -200.68771 0 18900 -200.68771 -200.68771 -0.004910213 -0.0076884477 0.002002599 -0.0090447905 -200.68771 0 19000 -200.68771 -200.68771 0.022165527 0.029963769 0.0043756768 0.032157134 -200.68771 0 19100 -200.68771 -200.68771 0.0045978391 0.016129499 0.0013390672 -0.0036750484 -200.68771 0 19200 -200.68771 -200.68771 0.0019387648 0.0041061525 0.0018013877 -9.1245761e-05 -200.68771 0 19300 -200.68771 -200.68771 -0.00022035244 -0.00075389977 -0.00038509277 0.00047793522 -200.68771 0 19400 -200.68771 -200.68771 -0.00054057802 -0.00041401962 -0.00041105452 -0.00079665993 -200.68771 0 19500 -200.68771 -200.68771 -7.5233154e-09 1.6022645e-06 -1.7630187e-06 1.3818428e-07 -200.68771 0 19533 -200.68771 -200.68771 -5.7074725e-08 -2.4188537e-08 -5.7580553e-08 -8.9455085e-08 -200.68771 0 Loop time of 8.86684 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 = linesearch alpha is zero Energy initial, next-to-last, final = -200.687698602 -200.687707154 -200.687707154 Force two-norm initial, final = 0.059019 2.26365e-09 Force max component initial, final = 0.0424819 5.3691e-10 Final line search alpha, max atom move = 0.5 2.68455e-10 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3574 | 8.3574 | 8.3574 | 0.0 | 94.25 Neigh | 0.044282 | 0.044282 | 0.044282 | 0.0 | 0.50 Comm | 0.11543 | 0.11543 | 0.11543 | 0.0 | 1.30 Output | 0.00048089 | 0.00048089 | 0.00048089 | 0.0 | 0.01 Modify | 0.0098019 | 0.0098019 | 0.0098019 | 0.0 | 0.11 Other | | 0.3394 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73890 ave 73890 max 73890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73890 Ave neighs/atom = 636.983 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 : 19533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19533 -200.68403 -200.68403 1.2210196 -10.309577 7.5699572 6.4026789 -200.68403 0 19600 -200.68404 -200.68404 0.35929536 0.34074833 0.11351517 0.62362258 -200.68404 0 19700 -200.68404 -200.68404 0.028198161 0.019814468 0.031293458 0.033486558 -200.68404 0 19800 -200.68404 -200.68404 9.8715264e-05 0.022862682 -0.019917095 -0.0026494415 -200.68404 0 19900 -200.68404 -200.68404 -0.0003397125 0.0023603058 -0.0012007992 -0.0021786442 -200.68404 0 20000 -200.68404 -200.68404 -0.00018471437 0.00034990674 -0.0018235293 0.00091947951 -200.68404 0 20100 -200.68404 -200.68404 0.00014275551 -9.0282682e-05 0.00069463968 -0.00017609046 -200.68404 0 20118 -200.68404 -200.68404 0.00032527468 0.00054397554 0.0010234798 -0.00059163132 -200.68404 0 Loop time of 6.17815 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 = -200.68403149 -200.684040424 -200.684040424 Force two-norm initial, final = 0.0581454 5.34254e-06 Force max component initial, final = 0.0417432 4.14384e-06 Final line search alpha, max atom move = 1 4.14384e-06 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8027 | 5.8027 | 5.8027 | 0.0 | 93.92 Neigh | 0.040283 | 0.040283 | 0.040283 | 0.0 | 0.65 Comm | 0.089205 | 0.089205 | 0.089205 | 0.0 | 1.44 Output | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.01 Modify | 0.0011766 | 0.0011766 | 0.0011766 | 0.0 | 0.02 Other | | 0.2444 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73922 ave 73922 max 73922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73922 Ave neighs/atom = 637.259 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 : 20118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20118 -200.68035 -200.68035 1.2261991 -10.109611 7.364532 6.4236764 -200.68035 0 20200 -200.68036 -200.68036 -0.0235562 0.040319183 -0.052265715 -0.058722066 -200.68036 0 20300 -200.68036 -200.68036 0.032845773 -0.052486462 0.078847764 0.072176017 -200.68036 0 20400 -200.68036 -200.68036 0.020981911 0.029938864 0.047756715 -0.014749847 -200.68036 0 20500 -200.68036 -200.68036 0.0034949844 0.026435521 -0.0034830955 -0.012467472 -200.68036 0 20600 -200.68036 -200.68036 0.0050687499 0.0040880655 0.0025654451 0.0085527392 -200.68036 0 20700 -200.68036 -200.68036 -0.00058144585 -0.00035505106 -0.00061764394 -0.00077164253 -200.68036 0 20800 -200.68036 -200.68036 0.00027244516 0.00033786713 0.00017311547 0.00030635287 -200.68036 0 20900 -200.68036 -200.68036 2.3186092e-08 2.7808702e-08 3.1781957e-08 9.9676157e-09 -200.68036 0 21000 -200.68036 -200.68036 9.8670351e-09 8.0138771e-09 5.2413226e-09 1.6345906e-08 -200.68036 0 21100 -200.68036 -200.68036 -7.5825504e-10 8.8382925e-11 -1.7217952e-09 -6.4135283e-10 -200.68036 0 Loop time of 10.2774 on 1 procs for 982 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.680354598 -200.68036304 -200.68036304 Force two-norm initial, final = 0.0571682 9.47637e-12 Force max component initial, final = 0.0409335 6.97126e-12 Final line search alpha, max atom move = 1 6.97126e-12 Iterations, force evaluations = 982 1963 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7152 | 9.7152 | 9.7152 | 0.0 | 94.53 Neigh | 0.01577 | 0.01577 | 0.01577 | 0.0 | 0.15 Comm | 0.15048 | 0.15048 | 0.15048 | 0.0 | 1.46 Output | 0.00050664 | 0.00050664 | 0.00050664 | 0.0 | 0.00 Modify | 0.0019181 | 0.0019181 | 0.0019181 | 0.0 | 0.02 Other | | 0.3936 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73906 ave 73906 max 73906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73906 Ave neighs/atom = 637.121 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 : 21100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21100 -200.67668 -200.67668 1.2262991 -9.8947408 7.1511482 6.4224899 -200.67668 0 21200 -200.67669 -200.67669 0.090654012 0.095704099 0.15705135 0.019206589 -200.67669 0 21300 -200.67669 -200.67669 0.035743548 0.033014607 0.066210636 0.0080054012 -200.67669 0 21400 -200.67669 -200.67669 -0.018113516 -0.014132751 -0.020610883 -0.019596913 -200.67669 0 21500 -200.67669 -200.67669 0.00063923323 0.0016050045 5.978253e-07 0.00031209733 -200.67669 0 21600 -200.67669 -200.67669 -0.0020669805 -0.0012645958 -0.004343127 -0.00059321862 -200.67669 0 21700 -200.67669 -200.67669 0.0013940481 0.00084844432 0.0019294746 0.0014042253 -200.67669 0 21800 -200.67669 -200.67669 -0.00027162014 -0.00091639787 0.00076921259 -0.00066767513 -200.67669 0 21821 -200.67669 -200.67669 3.3700484e-06 -5.8603752e-06 2.7604844e-05 -1.1634324e-05 -200.67669 0 Loop time of 7.60106 on 1 procs for 721 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.676680437 -200.676688764 -200.676688764 Force two-norm initial, final = 0.0560956 2.84236e-06 Force max component initial, final = 0.0400639 6.43196e-07 Final line search alpha, max atom move = 0.5 3.21598e-07 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1062 | 7.1062 | 7.1062 | 0.0 | 93.49 Neigh | 0.040032 | 0.040032 | 0.040032 | 0.0 | 0.53 Comm | 0.14358 | 0.14358 | 0.14358 | 0.0 | 1.89 Output | 0.0004108 | 0.0004108 | 0.0004108 | 0.0 | 0.01 Modify | 0.0014296 | 0.0014296 | 0.0014296 | 0.0 | 0.02 Other | | 0.3094 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73906 ave 73906 max 73906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73906 Ave neighs/atom = 637.121 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 : 21821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21821 -200.67302 -200.67302 1.1011745 -9.955253 6.9137789 6.3449976 -200.67302 0 21900 -200.67303 -200.67303 -0.04877881 -0.077659607 -0.051282504 -0.017394318 -200.67303 0 22000 -200.67303 -200.67303 0.0012747884 -0.01176052 0.0054951762 0.010089709 -200.67303 0 22100 -200.67303 -200.67303 -0.0030695495 -0.0037790474 -0.0059223022 0.00049270116 -200.67303 0 22110 -200.67303 -200.67303 0.0055070042 0.0097582184 0.0090290151 -0.002266221 -200.67303 0 Loop time of 3.04545 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 = -200.673024543 -200.673032714 -200.673032714 Force two-norm initial, final = 0.0556342 5.57999e-05 Force max component initial, final = 0.0403093 3.95142e-05 Final line search alpha, max atom move = 1 3.95142e-05 Iterations, force evaluations = 289 578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8723 | 2.8723 | 2.8723 | 0.0 | 94.31 Neigh | 0.020009 | 0.020009 | 0.020009 | 0.0 | 0.66 Comm | 0.031463 | 0.031463 | 0.031463 | 0.0 | 1.03 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.00058436 | 0.00058436 | 0.00058436 | 0.0 | 0.02 Other | | 0.1209 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73906 ave 73906 max 73906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73906 Ave neighs/atom = 637.121 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22110 -200.6694 -200.6694 1.3057302 -9.2327126 6.7187663 6.431137 -200.6694 0 22200 -200.66941 -200.66941 0.0061938103 0.057218641 0.0078529016 -0.046490111 -200.66941 0 22300 -200.66941 -200.66941 -0.055904872 -0.07805636 -0.11594202 0.026283763 -200.66941 0 22400 -200.66941 -200.66941 -0.01762056 -0.015936343 -0.026313172 -0.010612164 -200.66941 0 22500 -200.66941 -200.66941 -4.5498133e-05 -7.2593975e-05 -5.0165001e-05 -1.3735422e-05 -200.66941 0 22514 -200.66941 -200.66941 -4.1539012e-06 2.8016893e-05 -3.3556568e-05 -6.9220292e-06 -200.66941 0 Loop time of 4.25977 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 = -200.669399506 -200.669407506 -200.669407506 Force two-norm initial, final = 0.0533118 5.66177e-07 Force max component initial, final = 0.037384 1.57224e-07 Final line search alpha, max atom move = 1 1.57224e-07 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0298 | 4.0298 | 4.0298 | 0.0 | 94.60 Neigh | 0.023978 | 0.023978 | 0.023978 | 0.0 | 0.56 Comm | 0.052171 | 0.052171 | 0.052171 | 0.0 | 1.22 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.01 Modify | 0.00079775 | 0.00079775 | 0.00079775 | 0.0 | 0.02 Other | | 0.1528 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73906 ave 73906 max 73906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73906 Ave neighs/atom = 637.121 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 : 22514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22514 -200.66582 -200.66582 1.1979827 -9.1642884 6.481261 6.2769756 -200.66582 0 22600 -200.66582 -200.66582 -0.53450365 -0.6699134 -0.43819464 -0.4954029 -200.66582 0 22700 -200.66582 -200.66582 -0.040787993 0.015171821 -0.085640013 -0.051895786 -200.66582 0 22800 -200.66582 -200.66582 -0.0012317598 -0.0091994271 0.0048963268 0.00060782094 -200.66582 0 22900 -200.66582 -200.66582 0.0081572533 0.0086487393 0.008483563 0.0073394575 -200.66582 0 23000 -200.66582 -200.66582 -0.00012762939 -0.00030261694 0.00042310079 -0.00050337203 -200.66582 0 23100 -200.66582 -200.66582 -2.6961922e-05 -4.1028977e-05 -2.5768059e-05 -1.4088729e-05 -200.66582 0 23200 -200.66582 -200.66582 3.5456233e-06 -1.9585619e-07 7.2659057e-06 3.5668205e-06 -200.66582 0 23282 -200.66582 -200.66582 8.1616985e-08 5.7254149e-09 2.3061001e-09 2.3681944e-07 -200.66582 0 Loop time of 8.05821 on 1 procs for 768 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.665816771 -200.665824473 -200.665824473 Force two-norm initial, final = 0.0523194 3.73665e-09 Force max component initial, final = 0.0371074 1.24722e-09 Final line search alpha, max atom move = 0.5 6.23611e-10 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5992 | 7.5992 | 7.5992 | 0.0 | 94.30 Neigh | 0.024051 | 0.024051 | 0.024051 | 0.0 | 0.30 Comm | 0.12319 | 0.12319 | 0.12319 | 0.0 | 1.53 Output | 0.00039387 | 0.00039387 | 0.00039387 | 0.0 | 0.00 Modify | 0.0015004 | 0.0015004 | 0.0015004 | 0.0 | 0.02 Other | | 0.3099 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74034 ave 74034 max 74034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74034 Ave neighs/atom = 638.224 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 : 23282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23282 -200.66229 -200.66229 1.1812418 -8.8904188 6.2482634 6.1858807 -200.66229 0 23300 -200.66229 -200.66229 -0.57487341 -1.658337 -0.95910775 0.89282448 -200.66229 0 23400 -200.6623 -200.6623 0.12499331 0.0069616786 -0.033247835 0.40126609 -200.6623 0 23500 -200.6623 -200.6623 -0.0034859634 -0.0020613111 -0.026867616 0.018471037 -200.6623 0 23600 -200.6623 -200.6623 -0.014823033 -0.018602919 0.003882774 -0.029748953 -200.6623 0 23700 -200.6623 -200.6623 -7.7884323e-05 -0.0010333064 0.00086844196 -6.8788554e-05 -200.6623 0 23800 -200.6623 -200.6623 -1.6838432e-05 0.00016610648 -0.00020305336 -1.3568418e-05 -200.6623 0 23900 -200.6623 -200.6623 -4.8770686e-07 2.3258123e-06 -3.1704275e-06 -6.1850545e-07 -200.6623 0 24000 -200.6623 -200.6623 4.4215676e-06 1.9304757e-05 1.2621192e-05 -1.8661246e-05 -200.6623 0 24100 -200.6623 -200.6623 -4.2504446e-08 -1.5026606e-07 -8.2296136e-08 1.0504885e-07 -200.6623 0 24186 -200.6623 -200.6623 -1.199274e-09 -3.4596929e-10 -2.9119946e-09 -3.3985793e-10 -200.6623 0 Loop time of 9.51549 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 = -200.662288203 -200.662295615 -200.662295615 Force two-norm initial, final = 0.0508753 1.21282e-11 Force max component initial, final = 0.0359988 1.17909e-11 Final line search alpha, max atom move = 1 1.17909e-11 Iterations, force evaluations = 904 1807 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9785 | 8.9785 | 8.9785 | 0.0 | 94.36 Neigh | 0.019927 | 0.019927 | 0.019927 | 0.0 | 0.21 Comm | 0.15453 | 0.15453 | 0.15453 | 0.0 | 1.62 Output | 0.008646 | 0.008646 | 0.008646 | 0.0 | 0.09 Modify | 0.0018063 | 0.0018063 | 0.0018063 | 0.0 | 0.02 Other | | 0.3521 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74130 ave 74130 max 74130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74130 Ave neighs/atom = 639.052 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 : 24186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24186 -200.65883 -200.65883 0.86169497 -8.6877682 5.9987836 5.2740696 -200.65883 0 24200 -200.65883 -200.65883 -0.74827056 -1.0470578 -0.13703456 -1.0607193 -200.65883 0 24300 -200.65883 -200.65883 -0.21120647 0.21000281 -0.73480343 -0.1088188 -200.65883 0 24400 -200.65883 -200.65883 0.12146048 0.17006563 0.18443656 0.0098792446 -200.65883 0 24500 -200.65883 -200.65883 0.020892913 0.015810743 0.0043771725 0.042490823 -200.65883 0 24600 -200.65883 -200.65883 -0.0070767175 0.0024260459 -0.024132957 0.00047675884 -200.65883 0 24700 -200.65883 -200.65883 -9.7642529e-05 -0.00025037985 -0.00049065679 0.00044810904 -200.65883 0 24711 -200.65883 -200.65883 8.3305211e-05 -0.00047268285 0.00021350365 0.00050909483 -200.65883 0 Loop time of 5.53053 on 1 procs for 525 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.658826007 -200.658832781 -200.658832781 Force two-norm initial, final = 0.0480348 3.89579e-06 Force max component initial, final = 0.0351786 2.0614e-06 Final line search alpha, max atom move = 1 2.0614e-06 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2266 | 5.2266 | 5.2266 | 0.0 | 94.51 Neigh | 0.023976 | 0.023976 | 0.023976 | 0.0 | 0.43 Comm | 0.068841 | 0.068841 | 0.068841 | 0.0 | 1.24 Output | 0.00033545 | 0.00033545 | 0.00033545 | 0.0 | 0.01 Modify | 0.0010273 | 0.0010273 | 0.0010273 | 0.0 | 0.02 Other | | 0.2097 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74114 ave 74114 max 74114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74114 Ave neighs/atom = 638.914 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24711 -200.65544 -200.65544 1.1336363 -8.2496022 6.0184401 5.6320711 -200.65544 0 24800 -200.65545 -200.65545 0.054586983 0.038785442 -0.0053390318 0.13031454 -200.65545 0 24900 -200.65545 -200.65545 -0.045391519 -0.040284791 -0.083144041 -0.012745724 -200.65545 0 25000 -200.65545 -200.65545 -0.031752945 -0.045344239 -0.024518326 -0.025396271 -200.65545 0 25100 -200.65545 -200.65545 -0.015769092 0.0023804865 -0.02044811 -0.029239653 -200.65545 0 25200 -200.65545 -200.65545 -5.8474239e-05 0.00021591 -0.00019543319 -0.00019589953 -200.65545 0 25300 -200.65545 -200.65545 -5.1065506e-05 -8.5399983e-05 -8.3829985e-05 1.6033452e-05 -200.65545 0 25359 -200.65545 -200.65545 9.1005483e-06 1.6571656e-05 4.0607187e-06 6.6692702e-06 -200.65545 0 Loop time of 6.79913 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 = -200.655442181 -200.655448828 -200.655448828 Force two-norm initial, final = 0.0474652 1.05553e-07 Force max component initial, final = 0.0334047 6.71065e-08 Final line search alpha, max atom move = 1 6.71065e-08 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3891 | 6.3891 | 6.3891 | 0.0 | 93.97 Neigh | 0.019719 | 0.019719 | 0.019719 | 0.0 | 0.29 Comm | 0.12763 | 0.12763 | 0.12763 | 0.0 | 1.88 Output | 0.00033736 | 0.00033736 | 0.00033736 | 0.0 | 0.00 Modify | 0.0013015 | 0.0013015 | 0.0013015 | 0.0 | 0.02 Other | | 0.261 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74114 ave 74114 max 74114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74114 Ave neighs/atom = 638.914 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25359 -200.65215 -200.65215 0.98570192 -8.281301 5.5023833 5.7360235 -200.65215 0 25400 -200.65215 -200.65215 -0.32325172 -0.56526755 -0.10898527 -0.29550233 -200.65215 0 25500 -200.65215 -200.65215 0.0065748291 0.059649517 -0.10250725 0.06258222 -200.65215 0 25600 -200.65215 -200.65215 -0.058077 -0.091156422 -0.021960632 -0.061113947 -200.65215 0 25700 -200.65215 -200.65215 -0.017083668 -0.031302329 0.0080143295 -0.027963005 -200.65215 0 25800 -200.65215 -200.65215 0.0011144368 0.00062508962 0.00016417965 0.0025540411 -200.65215 0 25869 -200.65215 -200.65215 0.0015396562 -0.0016494693 0.0010175855 0.0052508525 -200.65215 0 Loop time of 5.35473 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 = -200.65214648 -200.652152826 -200.652152826 Force two-norm initial, final = 0.0467125 2.41697e-05 Force max component initial, final = 0.0335334 2.12619e-05 Final line search alpha, max atom move = 1 2.12619e-05 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0264 | 5.0264 | 5.0264 | 0.0 | 93.87 Neigh | 0.032383 | 0.032383 | 0.032383 | 0.0 | 0.60 Comm | 0.080192 | 0.080192 | 0.080192 | 0.0 | 1.50 Output | 0.00028253 | 0.00028253 | 0.00028253 | 0.0 | 0.01 Modify | 0.0010092 | 0.0010092 | 0.0010092 | 0.0 | 0.02 Other | | 0.2145 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74090 ave 74090 max 74090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74090 Ave neighs/atom = 638.707 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 : 25869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25869 -200.64895 -200.64895 0.95425165 -7.6847942 5.0387335 5.5088157 -200.64895 0 25900 -200.64896 -200.64896 -0.15362283 -0.25677669 -0.11216276 -0.091929029 -200.64896 0 26000 -200.64896 -200.64896 -0.030293849 -0.0056840896 -0.034718857 -0.0504786 -200.64896 0 26100 -200.64896 -200.64896 -0.011547014 -0.010317827 -0.0097961315 -0.014527084 -200.64896 0 26200 -200.64896 -200.64896 -0.0054764528 -0.0087631418 -0.0052007747 -0.0024654421 -200.64896 0 26280 -200.64896 -200.64896 -9.3212825e-05 -0.00036681628 0.00022905773 -0.00014187992 -200.64896 0 Loop time of 4.31802 on 1 procs for 411 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.648949851 -200.648955802 -200.648955802 Force two-norm initial, final = 0.043619 1.88342e-06 Force max component initial, final = 0.0311182 1.48543e-06 Final line search alpha, max atom move = 1 1.48543e-06 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0435 | 4.0435 | 4.0435 | 0.0 | 93.64 Neigh | 0.015938 | 0.015938 | 0.015938 | 0.0 | 0.37 Comm | 0.069697 | 0.069697 | 0.069697 | 0.0 | 1.61 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.01 Modify | 0.00081539 | 0.00081539 | 0.00081539 | 0.0 | 0.02 Other | | 0.1878 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74090 ave 74090 max 74090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74090 Ave neighs/atom = 638.707 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 : 26280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26280 -200.64586 -200.64586 0.85799618 -7.354115 4.6674764 5.2606271 -200.64586 0 26300 -200.64587 -200.64587 1.1575176 1.0492747 0.81351645 1.6097616 -200.64587 0 26400 -200.64587 -200.64587 -0.090540335 -0.25507788 -0.29513198 0.27858885 -200.64587 0 26500 -200.64587 -200.64587 -0.046855566 -0.068998084 -0.073378468 0.0018098535 -200.64587 0 26600 -200.64587 -200.64587 0.033809044 0.00073520427 0.010168263 0.090523666 -200.64587 0 26700 -200.64587 -200.64587 -0.00087186678 -0.0011311976 -0.00038672103 -0.0010976817 -200.64587 0 26800 -200.64587 -200.64587 -0.00053871763 -0.00072936674 -0.00040065433 -0.00048613181 -200.64587 0 26900 -200.64587 -200.64587 0.00014643872 0.0001502387 7.9213953e-05 0.00020986351 -200.64587 0 27000 -200.64587 -200.64587 2.6848652e-08 -7.0712954e-06 1.012995e-05 -2.9781083e-06 -200.64587 0 27100 -200.64587 -200.64587 -3.6382199e-08 -6.7432634e-08 -1.935549e-08 -2.2358473e-08 -200.64587 0 27105 -200.64587 -200.64587 2.152732e-09 2.8207251e-09 -1.476677e-08 1.8404241e-08 -200.64587 0 Loop time of 8.65067 on 1 procs for 825 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.645860611 -200.645866035 -200.645866035 Force two-norm initial, final = 0.0414349 1.04143e-10 Force max component initial, final = 0.0297795 7.45244e-11 Final line search alpha, max atom move = 1 7.45244e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0913 | 8.0913 | 8.0913 | 0.0 | 93.53 Neigh | 0.044349 | 0.044349 | 0.044349 | 0.0 | 0.51 Comm | 0.12165 | 0.12165 | 0.12165 | 0.0 | 1.41 Output | 0.00055861 | 0.00055861 | 0.00055861 | 0.0 | 0.01 Modify | 0.0016406 | 0.0016406 | 0.0016406 | 0.0 | 0.02 Other | | 0.3912 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74090 ave 74090 max 74090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74090 Ave neighs/atom = 638.707 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27105 -200.64289 -200.64289 0.93937542 -7.0023206 4.6450626 5.1753843 -200.64289 0 27200 -200.64289 -200.64289 0.0042358293 -0.021103491 0.055187417 -0.021376438 -200.64289 0 27300 -200.64289 -200.64289 -0.03736398 -0.043359468 -0.029013502 -0.03971897 -200.64289 0 27400 -200.64289 -200.64289 0.00037026196 -0.00077245326 -0.00056713746 0.0024503766 -200.64289 0 27500 -200.64289 -200.64289 -5.0967248e-05 -5.0879281e-05 -0.00060371696 0.00050169449 -200.64289 0 27504 -200.64289 -200.64289 -4.1487028e-05 -0.00033565291 -0.00057867037 0.0007898622 -200.64289 0 Loop time of 4.21291 on 1 procs for 399 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.642887598 -200.642892656 -200.642892656 Force two-norm initial, final = 0.0401843 4.45135e-06 Force max component initial, final = 0.0283551 3.19842e-06 Final line search alpha, max atom move = 1 3.19842e-06 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9852 | 3.9852 | 3.9852 | 0.0 | 94.60 Neigh | 0.016027 | 0.016027 | 0.016027 | 0.0 | 0.38 Comm | 0.067857 | 0.067857 | 0.067857 | 0.0 | 1.61 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.01 Modify | 0.0007875 | 0.0007875 | 0.0007875 | 0.0 | 0.02 Other | | 0.1428 | | | 3.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74074 ave 74074 max 74074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74074 Ave neighs/atom = 638.569 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27504 -200.64004 -200.64004 0.71825191 -6.9143735 4.4640137 4.6051155 -200.64004 0 27600 -200.64005 -200.64005 -0.014309492 -0.065607762 0.066527492 -0.043848206 -200.64005 0 27700 -200.64005 -200.64005 0.014018595 0.0022517971 0.032143012 0.0076609755 -200.64005 0 27800 -200.64005 -200.64005 -0.024239169 -0.043540826 -0.02545481 -0.003721872 -200.64005 0 27900 -200.64005 -200.64005 0.0069558802 -0.0062430733 -0.0038830318 0.030993746 -200.64005 0 27927 -200.64005 -200.64005 -0.0002342967 0.00081278799 -0.00048977366 -0.0010259044 -200.64005 0 Loop time of 4.46569 on 1 procs for 423 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.640040705 -200.640045242 -200.640045242 Force two-norm initial, final = 0.0384009 1.32373e-05 Force max component initial, final = 0.0279992 4.15427e-06 Final line search alpha, max atom move = 1 4.15427e-06 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1715 | 4.1715 | 4.1715 | 0.0 | 93.41 Neigh | 0.024189 | 0.024189 | 0.024189 | 0.0 | 0.54 Comm | 0.062341 | 0.062341 | 0.062341 | 0.0 | 1.40 Output | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 0.00 Modify | 0.00083399 | 0.00083399 | 0.00083399 | 0.0 | 0.02 Other | | 0.2066 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74066 ave 74066 max 74066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74066 Ave neighs/atom = 638.5 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27927 -200.63733 -200.63733 0.91194686 -6.2854441 4.2405178 4.7807668 -200.63733 0 28000 -200.63733 -200.63733 0.10910378 0.22426383 0.10445382 -0.0014063067 -200.63733 0 28100 -200.63733 -200.63733 -0.014860422 -0.01468877 -0.11269467 0.08280217 -200.63733 0 28200 -200.63733 -200.63733 0.0068561898 -0.072256869 0.064571978 0.028253461 -200.63733 0 28300 -200.63733 -200.63733 0.011051746 0.018217931 -0.011784683 0.02672199 -200.63733 0 28400 -200.63733 -200.63733 0.0062365891 -0.00063293576 0.013978525 0.0053641778 -200.63733 0 28500 -200.63733 -200.63733 -0.00029050637 -0.0025598768 -0.0073087219 0.0089970796 -200.63733 0 28600 -200.63733 -200.63733 -0.0035162288 -0.00059603129 -0.0013969065 -0.0085557487 -200.63733 0 28700 -200.63733 -200.63733 -0.00063539646 -0.0011923052 -0.00072525645 1.1372307e-05 -200.63733 0 28800 -200.63733 -200.63733 -0.00044890047 9.3259195e-05 -0.00050534469 -0.0009346159 -200.63733 0 28900 -200.63733 -200.63733 0.000739689 0.00015818364 0.00075761493 0.0013032684 -200.63733 0 28970 -200.63733 -200.63733 -0.00027356477 -0.00059813228 -9.6595901e-05 -0.00012596611 -200.63733 0 Loop time of 10.9641 on 1 procs for 1043 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.637327621 -200.637331843 -200.637331843 Force two-norm initial, final = 0.0365011 2.54031e-06 Force max component initial, final = 0.0254526 2.42221e-06 Final line search alpha, max atom move = 1 2.42221e-06 Iterations, force evaluations = 1043 2086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.26 | 10.26 | 10.26 | 0.0 | 93.58 Neigh | 0.032325 | 0.032325 | 0.032325 | 0.0 | 0.29 Comm | 0.20144 | 0.20144 | 0.20144 | 0.0 | 1.84 Output | 0.00060987 | 0.00060987 | 0.00060987 | 0.0 | 0.01 Modify | 0.0020401 | 0.0020401 | 0.0020401 | 0.0 | 0.02 Other | | 0.4679 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74066 ave 74066 max 74066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74066 Ave neighs/atom = 638.5 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28970 -200.63476 -200.63476 0.95490747 -5.8885389 3.9764849 4.7767764 -200.63476 0 29000 -200.63476 -200.63476 -0.35677264 0.30024637 -1.0324031 -0.33816121 -200.63476 0 29100 -200.63476 -200.63476 -0.00096175261 -0.034047878 -0.10600729 0.13716991 -200.63476 0 29200 -200.63476 -200.63476 0.00088439698 -0.00802788 0.010413797 0.00026727438 -200.63476 0 29300 -200.63476 -200.63476 -0.0032914027 -0.00027806229 -0.0025827915 -0.0070133544 -200.63476 0 29400 -200.63476 -200.63476 -0.0052895547 0.0031739148 -0.0067288878 -0.012313691 -200.63476 0 29500 -200.63476 -200.63476 0.00070655304 0.00092264482 0.00031656737 0.00088044691 -200.63476 0 29600 -200.63476 -200.63476 -1.3307212e-05 -1.1113795e-05 -3.6225439e-05 7.4175976e-06 -200.63476 0 29700 -200.63476 -200.63476 4.8648814e-07 9.9520405e-06 -4.2533107e-06 -4.2392654e-06 -200.63476 0 29768 -200.63476 -200.63476 -4.6059719e-06 -5.6070957e-06 -3.8623358e-06 -4.3484843e-06 -200.63476 0 Loop time of 8.40324 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 = -200.6347554 -200.634759306 -200.634759306 Force two-norm initial, final = 0.0348631 3.3142e-08 Force max component initial, final = 0.0238455 2.27068e-08 Final line search alpha, max atom move = 1 2.27068e-08 Iterations, force evaluations = 798 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8833 | 7.8833 | 7.8833 | 0.0 | 93.81 Neigh | 0.03261 | 0.03261 | 0.03261 | 0.0 | 0.39 Comm | 0.12631 | 0.12631 | 0.12631 | 0.0 | 1.50 Output | 0.00046015 | 0.00046015 | 0.00046015 | 0.0 | 0.01 Modify | 0.0016418 | 0.0016418 | 0.0016418 | 0.0 | 0.02 Other | | 0.3589 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74074 ave 74074 max 74074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74074 Ave neighs/atom = 638.569 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 : 29768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29768 -200.63233 -200.63233 0.96441418 -5.1537135 3.7143341 4.3326219 -200.63233 0 29800 -200.63234 -200.63234 0.49032572 0.61222787 0.53226705 0.32648225 -200.63234 0 29900 -200.63234 -200.63234 -0.069473404 -0.13573859 -0.057667747 -0.015013881 -200.63234 0 30000 -200.63234 -200.63234 -0.00017173328 0.0086568269 -0.019822468 0.010650441 -200.63234 0 30100 -200.63234 -200.63234 -0.0064224659 0.01289631 -0.0022867807 -0.029876927 -200.63234 0 30200 -200.63234 -200.63234 -0.005279846 -0.0045229961 -0.0090917914 -0.0022247505 -200.63234 0 30300 -200.63234 -200.63234 4.5423763e-05 1.0641308e-05 0.0004095703 -0.00028394032 -200.63234 0 30400 -200.63234 -200.63234 0.00015516792 -2.9837165e-06 0.00024055379 0.00022793368 -200.63234 0 30500 -200.63234 -200.63234 1.974582e-08 5.1541984e-07 4.7327387e-07 -9.2945625e-07 -200.63234 0 30600 -200.63234 -200.63234 3.8452691e-09 3.3053227e-09 3.0913826e-09 5.139102e-09 -200.63234 0 30608 -200.63234 -200.63234 3.4075717e-09 7.5545983e-09 -4.7513067e-10 3.1432474e-09 -200.63234 0 Loop time of 8.83825 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 = -200.632332631 -200.632335994 -200.632335994 Force two-norm initial, final = 0.0313305 3.71375e-11 Force max component initial, final = 0.02087 3.05936e-11 Final line search alpha, max atom move = 1 3.05936e-11 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3664 | 8.3664 | 8.3664 | 0.0 | 94.66 Neigh | 0.011922 | 0.011922 | 0.011922 | 0.0 | 0.13 Comm | 0.12273 | 0.12273 | 0.12273 | 0.0 | 1.39 Output | 0.00051236 | 0.00051236 | 0.00051236 | 0.0 | 0.01 Modify | 0.0016594 | 0.0016594 | 0.0016594 | 0.0 | 0.02 Other | | 0.335 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74074 ave 74074 max 74074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74074 Ave neighs/atom = 638.569 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30608 -200.63007 -200.63007 0.94209812 -5.0540915 3.6984168 4.1819691 -200.63007 0 30700 -200.63007 -200.63007 -0.029940535 0.093080841 -0.15826352 -0.024638929 -200.63007 0 30800 -200.63007 -200.63007 0.0056272094 0.12972108 -0.099534505 -0.013304946 -200.63007 0 30900 -200.63007 -200.63007 -0.013424779 -0.024621972 0.0081307531 -0.023783119 -200.63007 0 31000 -200.63007 -200.63007 -0.0031024722 -0.0010877426 -0.0157689 0.0075492262 -200.63007 0 31100 -200.63007 -200.63007 -0.0016741419 -0.0059688755 -0.0027738504 0.0037203001 -200.63007 0 31200 -200.63007 -200.63007 0.0015513274 0.003469102 0.0028064189 -0.0016215385 -200.63007 0 31300 -200.63007 -200.63007 -0.0020573626 -0.0010774042 -0.0022128099 -0.0028818736 -200.63007 0 31400 -200.63007 -200.63007 -0.0046876354 -0.0034011942 -0.012013905 0.0013521929 -200.63007 0 31500 -200.63007 -200.63007 0.0022347327 0.0017611634 0.0010192043 0.0039238304 -200.63007 0 31600 -200.63007 -200.63007 -0.0021649599 -0.0026457316 -0.0026208386 -0.0012283093 -200.63007 0 31645 -200.63007 -200.63007 0.00025605377 0.000887376 -4.1562644e-05 -7.7652061e-05 -200.63007 0 Loop time of 10.8589 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 = -200.630065022 -200.630068084 -200.630068084 Force two-norm initial, final = 0.0306686 5.30836e-06 Force max component initial, final = 0.0204668 3.5936e-06 Final line search alpha, max atom move = 1 3.5936e-06 Iterations, force evaluations = 1037 2074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.208 | 10.208 | 10.208 | 0.0 | 94.01 Neigh | 0.020608 | 0.020608 | 0.020608 | 0.0 | 0.19 Comm | 0.18486 | 0.18486 | 0.18486 | 0.0 | 1.70 Output | 0.00060558 | 0.00060558 | 0.00060558 | 0.0 | 0.01 Modify | 0.002048 | 0.002048 | 0.002048 | 0.0 | 0.02 Other | | 0.4423 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73858 ave 73858 max 73858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73858 Ave neighs/atom = 636.707 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31645 -200.62796 -200.62796 0.70926106 -4.7669408 3.1671897 3.7275343 -200.62796 0 31700 -200.62796 -200.62796 0.36326591 0.1772491 0.67898255 0.23356609 -200.62796 0 31800 -200.62796 -200.62796 0.0034527211 -0.055785141 0.039140609 0.027002695 -200.62796 0 31900 -200.62796 -200.62796 -0.017361292 -0.02779415 0.0017858155 -0.026075543 -200.62796 0 32000 -200.62796 -200.62796 -0.00022408999 -0.0019941891 0.0043277705 -0.0030058514 -200.62796 0 32100 -200.62796 -200.62796 -0.0035769497 -0.012071376 -0.0048600998 0.0062006262 -200.62796 0 32200 -200.62796 -200.62796 -0.0070536788 -0.011727523 -0.011287461 0.0018539468 -200.62796 0 32300 -200.62796 -200.62796 -0.0066609403 -0.010656108 -0.010177523 0.00085081007 -200.62796 0 32400 -200.62796 -200.62796 -0.0035200099 -0.0041145155 -0.0040283519 -0.0024171624 -200.62796 0 32500 -200.62796 -200.62796 0.0002148761 0.00013647989 0.00015043012 0.00035771828 -200.62796 0 32600 -200.62796 -200.62796 0.0032210105 0.005957113 -0.0020550091 0.0057609275 -200.62796 0 32653 -200.62796 -200.62796 -6.5991191e-05 -6.5115533e-05 -6.6105164e-05 -6.6752877e-05 -200.62796 0 Loop time of 10.5624 on 1 procs for 1008 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.627958828 -200.627961414 -200.627961414 Force two-norm initial, final = 0.0278221 9.45218e-07 Force max component initial, final = 0.0193041 2.70318e-07 Final line search alpha, max atom move = 0.5 1.35159e-07 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9982 | 9.9982 | 9.9982 | 0.0 | 94.66 Neigh | 0.012103 | 0.012103 | 0.012103 | 0.0 | 0.11 Comm | 0.12395 | 0.12395 | 0.12395 | 0.0 | 1.17 Output | 0.00061727 | 0.00061727 | 0.00061727 | 0.0 | 0.01 Modify | 0.0020244 | 0.0020244 | 0.0020244 | 0.0 | 0.02 Other | | 0.4254 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73858 ave 73858 max 73858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73858 Ave neighs/atom = 636.707 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32653 -200.62602 -200.62602 0.6837556 -4.2844911 2.8944921 3.4412658 -200.62602 0 32700 -200.62602 -200.62602 -0.046926356 -0.079380396 -0.04882052 -0.012578153 -200.62602 0 32800 -200.62602 -200.62602 0.044919593 0.080933429 0.0047553884 0.049069962 -200.62602 0 32900 -200.62602 -200.62602 0.014158302 0.010134381 0.028840526 0.0035 -200.62602 0 33000 -200.62602 -200.62602 0.0026489465 -0.0076468898 -0.0075535023 0.023147231 -200.62602 0 33100 -200.62602 -200.62602 -0.0029717728 -0.0059639402 -0.0036881401 0.00073676178 -200.62602 0 33200 -200.62602 -200.62602 -0.0024151405 -0.0043925734 -0.0021838857 -0.00066896245 -200.62602 0 33300 -200.62602 -200.62602 -0.0046560391 -0.0046924167 -0.0043599303 -0.0049157704 -200.62602 0 33384 -200.62602 -200.62602 4.5704598e-06 -1.0159545e-05 3.9722123e-05 -1.5851198e-05 -200.62602 0 Loop time of 7.68431 on 1 procs for 731 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.626018402 -200.626020583 -200.626020583 Force two-norm initial, final = 0.0253056 3.13605e-06 Force max component initial, final = 0.0173504 6.0153e-07 Final line search alpha, max atom move = 1 6.0153e-07 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2629 | 7.2629 | 7.2629 | 0.0 | 94.52 Neigh | 0.0081079 | 0.0081079 | 0.0081079 | 0.0 | 0.11 Comm | 0.13525 | 0.13525 | 0.13525 | 0.0 | 1.76 Output | 0.00039387 | 0.00039387 | 0.00039387 | 0.0 | 0.01 Modify | 0.001452 | 0.001452 | 0.001452 | 0.0 | 0.02 Other | | 0.2762 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73858 ave 73858 max 73858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73858 Ave neighs/atom = 636.707 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 : 33384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33384 -200.62425 -200.62425 0.59701714 -3.9688002 2.6203163 3.1395352 -200.62425 0 33400 -200.62425 -200.62425 -0.050060926 0.64945283 -0.85345211 0.053816504 -200.62425 0 33500 -200.62425 -200.62425 -0.0033748962 -0.0056284382 -0.0029340003 -0.0015622501 -200.62425 0 33600 -200.62425 -200.62425 -0.0097187547 -0.01341516 -0.015778319 3.7215651e-05 -200.62425 0 33700 -200.62425 -200.62425 -0.0027745208 -0.003203123 -0.0019405345 -0.003179905 -200.62425 0 33800 -200.62425 -200.62425 1.9244899e-05 4.0690988e-05 -1.4601458e-06 1.8503854e-05 -200.62425 0 33900 -200.62425 -200.62425 1.0078762e-06 6.4409023e-08 7.0269399e-06 -4.0677205e-06 -200.62425 0 34000 -200.62425 -200.62425 2.760346e-09 7.416255e-09 8.8548683e-10 -2.070393e-11 -200.62425 0 34100 -200.62425 -200.62425 6.2499535e-10 4.6114192e-10 4.6657155e-10 9.4727259e-10 -200.62425 0 34200 -200.62425 -200.62425 -7.5892933e-10 -1.5589692e-09 -5.7069801e-10 -1.471208e-10 -200.62425 0 34211 -200.62425 -200.62425 -2.7897449e-11 6.0954483e-10 -3.2447504e-10 -3.6876214e-10 -200.62425 0 Loop time of 8.68737 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 = -200.624248987 -200.624250806 -200.624250806 Force two-norm initial, final = 0.0232167 3.5091e-12 Force max component initial, final = 0.0160721 2.46849e-12 Final line search alpha, max atom move = 1 2.46849e-12 Iterations, force evaluations = 827 1653 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1681 | 8.1681 | 8.1681 | 0.0 | 94.02 Neigh | 0.0040071 | 0.0040071 | 0.0040071 | 0.0 | 0.05 Comm | 0.15348 | 0.15348 | 0.15348 | 0.0 | 1.77 Output | 0.00050402 | 0.00050402 | 0.00050402 | 0.0 | 0.01 Modify | 0.0016613 | 0.0016613 | 0.0016613 | 0.0 | 0.02 Other | | 0.3596 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73858 ave 73858 max 73858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73858 Ave neighs/atom = 636.707 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 : 34211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34211 -200.62265 -200.62265 0.53883446 -3.5609285 2.3445714 2.8328605 -200.62265 0 34300 -200.62266 -200.62266 -0.0062741615 0.023055295 -0.044921802 0.0030440217 -200.62266 0 34400 -200.62266 -200.62266 -0.015182509 -0.037094816 -0.010027615 0.0015749021 -200.62266 0 34500 -200.62266 -200.62266 0.019704626 0.027787653 0.024392019 0.0069342068 -200.62266 0 34600 -200.62266 -200.62266 0.00084846387 -0.0006793481 -0.0033701673 0.006594907 -200.62266 0 34700 -200.62266 -200.62266 -3.6978152e-06 -2.7517329e-05 0.00031944365 -0.00030301976 -200.62266 0 34737 -200.62266 -200.62266 -0.0010628124 -0.0011241766 -0.00066148598 -0.0014027746 -200.62266 0 Loop time of 5.51801 on 1 procs for 526 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.622654793 -200.622656274 -200.622656274 Force two-norm initial, final = 0.0208564 1.06506e-05 Force max component initial, final = 0.0144204 5.68068e-06 Final line search alpha, max atom move = 1 5.68068e-06 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.191 | 5.191 | 5.191 | 0.0 | 94.07 Neigh | 0.0079856 | 0.0079856 | 0.0079856 | 0.0 | 0.14 Comm | 0.081726 | 0.081726 | 0.081726 | 0.0 | 1.48 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.01 Modify | 0.0010684 | 0.0010684 | 0.0010684 | 0.0 | 0.02 Other | | 0.236 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9394 ave 9394 max 9394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73882 ave 73882 max 73882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73882 Ave neighs/atom = 636.914 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 : 34737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34737 -200.62124 -200.62124 0.47818516 -3.1498332 2.0669477 2.517441 -200.62124 0 34800 -200.62124 -200.62124 -0.041829693 0.027130589 -0.30425458 0.15163491 -200.62124 0 34900 -200.62124 -200.62124 -0.00071101142 0.01405853 -0.0071888647 -0.0090026996 -200.62124 0 35000 -200.62124 -200.62124 0.0043780222 0.0086280824 -0.0018041574 0.0063101416 -200.62124 0 35100 -200.62124 -200.62124 -0.00033296876 -0.00034560886 -0.00032605927 -0.00032723814 -200.62124 0 35200 -200.62124 -200.62124 0.00011326911 6.632052e-05 1.9177753e-05 0.00025430907 -200.62124 0 35300 -200.62124 -200.62124 1.4664102e-05 2.0270988e-05 1.3264835e-06 2.2394835e-05 -200.62124 0 35400 -200.62124 -200.62124 5.1664461e-06 7.1441037e-06 6.8325015e-06 1.5227332e-06 -200.62124 0 35500 -200.62124 -200.62124 1.7164291e-06 1.8612564e-06 1.786925e-06 1.501106e-06 -200.62124 0 35600 -200.62124 -200.62124 5.979674e-09 1.3985064e-08 -7.3488439e-09 1.1302802e-08 -200.62124 0 35620 -200.62124 -200.62124 1.9466568e-09 3.8854661e-09 2.5804663e-09 -6.2596194e-10 -200.62124 0 Loop time of 9.2313 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 = -200.621239875 -200.621241052 -200.621241052 Force two-norm initial, final = 0.0184638 2.16311e-11 Force max component initial, final = 0.0127557 1.57351e-11 Final line search alpha, max atom move = 1 1.57351e-11 Iterations, force evaluations = 883 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7262 | 8.7262 | 8.7262 | 0.0 | 94.53 Neigh | 0.0080974 | 0.0080974 | 0.0080974 | 0.0 | 0.09 Comm | 0.13539 | 0.13539 | 0.13539 | 0.0 | 1.47 Output | 0.00052786 | 0.00052786 | 0.00052786 | 0.0 | 0.01 Modify | 0.0017715 | 0.0017715 | 0.0017715 | 0.0 | 0.02 Other | | 0.3593 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9394 ave 9394 max 9394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73882 ave 73882 max 73882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73882 Ave neighs/atom = 636.914 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 : 35620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35620 -200.62001 -200.62001 0.53673805 -2.4337072 1.7942992 2.2496222 -200.62001 0 35700 -200.62001 -200.62001 0.045368399 0.080324535 0.0021539055 0.053626755 -200.62001 0 35800 -200.62001 -200.62001 0.01611039 0.013930442 0.024584327 0.0098164029 -200.62001 0 35900 -200.62001 -200.62001 0.0061306681 0.012702702 0.0087008439 -0.0030115419 -200.62001 0 35943 -200.62001 -200.62001 0.0014870805 -0.0028520082 0.006019688 0.0012935616 -200.62001 0 Loop time of 3.39947 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 = -200.620008747 -200.620009661 -200.620009661 Force two-norm initial, final = 0.0153696 3.75533e-05 Force max component initial, final = 0.0098557 2.43776e-05 Final line search alpha, max atom move = 1 2.43776e-05 Iterations, force evaluations = 323 646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2295 | 3.2295 | 3.2295 | 0.0 | 95.00 Neigh | 0.0041099 | 0.0041099 | 0.0041099 | 0.0 | 0.12 Comm | 0.042781 | 0.042781 | 0.042781 | 0.0 | 1.26 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00064301 | 0.00064301 | 0.00064301 | 0.0 | 0.02 Other | | 0.1223 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73882 ave 73882 max 73882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73882 Ave neighs/atom = 636.914 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 : 35943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35943 -200.61896 -200.61896 0.29616384 -2.2160197 1.3413182 1.7631929 -200.61896 0 36000 -200.61897 -200.61897 -0.034021692 -0.043446853 -0.016945319 -0.041672904 -200.61897 0 36100 -200.61897 -200.61897 -0.011969524 -0.012036648 -4.6087816e-05 -0.023825835 -200.61897 0 36200 -200.61897 -200.61897 0.0057607039 0.020621504 -0.0038489972 0.00050960449 -200.61897 0 36300 -200.61897 -200.61897 -0.017815591 -0.035442856 0.0061381282 -0.024142044 -200.61897 0 36400 -200.61897 -200.61897 5.9863472e-05 0.00016598392 0.00030049789 -0.00028689139 -200.61897 0 36500 -200.61897 -200.61897 1.5032423e-05 2.3776572e-05 4.9499028e-06 1.6370793e-05 -200.61897 0 36600 -200.61897 -200.61897 -1.2832544e-06 -4.7729759e-06 6.0298181e-07 3.2023095e-07 -200.61897 0 36700 -200.61897 -200.61897 -3.7954704e-09 -5.8794878e-09 -2.7303113e-09 -2.7766123e-09 -200.61897 0 36800 -200.61897 -200.61897 3.2006303e-10 4.7342852e-11 -9.1955721e-10 1.8324034e-09 -200.61897 0 36900 -200.61897 -200.61897 1.5959028e-10 7.2482348e-10 4.4567162e-11 -2.906198e-10 -200.61897 0 36980 -200.61897 -200.61897 -1.6179373e-10 -7.9444644e-10 1.2281023e-10 1.8625503e-10 -200.61897 0 Loop time of 10.8412 on 1 procs for 1037 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.618964737 -200.618965369 -200.618965369 Force two-norm initial, final = 0.0127824 3.40253e-12 Force max component initial, final = 0.00897418 3.2173e-12 Final line search alpha, max atom move = 1 3.2173e-12 Iterations, force evaluations = 1037 2074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.193 | 10.193 | 10.193 | 0.0 | 94.02 Neigh | 0.0041063 | 0.0041063 | 0.0041063 | 0.0 | 0.04 Comm | 0.18335 | 0.18335 | 0.18335 | 0.0 | 1.69 Output | 0.00056362 | 0.00056362 | 0.00056362 | 0.0 | 0.01 Modify | 0.0020978 | 0.0020978 | 0.0020978 | 0.0 | 0.02 Other | | 0.4579 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73842 ave 73842 max 73842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73842 Ave neighs/atom = 636.569 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36980 -200.61811 -200.61811 0.23106694 -1.9007418 1.1117737 1.482169 -200.61811 0 37000 -200.61811 -200.61811 -0.017611953 -0.035272519 0.05648841 -0.07405175 -200.61811 0 37100 -200.61811 -200.61811 0.023313316 0.046142631 0.010082294 0.013715023 -200.61811 0 37200 -200.61811 -200.61811 -0.0019708886 -0.0096335482 0.0078410595 -0.0041201772 -200.61811 0 37300 -200.61811 -200.61811 -0.0095472821 -0.0039554893 -0.011560557 -0.0131258 -200.61811 0 37400 -200.61811 -200.61811 0.001019874 -0.00012718282 0.0018247139 0.0013620911 -200.61811 0 37418 -200.61811 -200.61811 -1.3102908e-05 -4.7043847e-06 -1.068976e-05 -2.3914579e-05 -200.61811 0 Loop time of 4.58869 on 1 procs for 438 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.618109974 -200.618110424 -200.618110424 Force two-norm initial, final = 0.0108277 3.5411e-07 Force max component initial, final = 0.00769743 1.00857e-07 Final line search alpha, max atom move = 0.5 5.04286e-08 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3409 | 4.3409 | 4.3409 | 0.0 | 94.60 Neigh | 0.0040338 | 0.0040338 | 0.0040338 | 0.0 | 0.09 Comm | 0.071723 | 0.071723 | 0.071723 | 0.0 | 1.56 Output | 0.00028467 | 0.00028467 | 0.00028467 | 0.0 | 0.01 Modify | 0.00086427 | 0.00086427 | 0.00086427 | 0.0 | 0.02 Other | | 0.1708 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73882 ave 73882 max 73882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73882 Ave neighs/atom = 636.914 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 : 37418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37418 -200.61745 -200.61745 0.22716011 -1.4725702 0.94853047 1.2055201 -200.61745 0 37500 -200.61745 -200.61745 -0.0063684367 0.0010468741 -0.018662478 -0.0014897068 -200.61745 0 37600 -200.61745 -200.61745 0.0040084658 0.011268928 -0.013990034 0.014746504 -200.61745 0 37700 -200.61745 -200.61745 -0.00011968258 -0.00062527209 8.9023455e-05 0.00017720091 -200.61745 0 37758 -200.61745 -200.61745 2.5487133e-05 -4.9089366e-05 5.5551127e-05 6.9999637e-05 -200.61745 0 Loop time of 3.5848 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 = -200.617445891 -200.617446197 -200.617446197 Force two-norm initial, final = 0.00867542 6.38552e-07 Force max component initial, final = 0.00596347 2.83477e-07 Final line search alpha, max atom move = 1 2.83477e-07 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3624 | 3.3624 | 3.3624 | 0.0 | 93.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053081 | 0.053081 | 0.053081 | 0.0 | 1.48 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.00 Modify | 0.00068212 | 0.00068212 | 0.00068212 | 0.0 | 0.02 Other | | 0.1684 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9394 ave 9394 max 9394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73882 ave 73882 max 73882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73882 Ave neighs/atom = 636.914 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 : 37758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37758 -200.61697 -200.61697 -0.07613202 -1.3137065 0.62943063 0.45587985 -200.61697 0 37800 -200.61697 -200.61697 0.00060409361 0.005793437 -0.00080379746 -0.0031773587 -200.61697 0 37900 -200.61697 -200.61697 0.0040390979 0.0056134649 0.004309851 0.0021939779 -200.61697 0 37919 -200.61697 -200.61697 0.0010735605 9.8157602e-05 0.0020864068 0.0010361172 -200.61697 0 Loop time of 1.68879 on 1 procs for 161 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 = -200.616974739 -200.616974882 -200.616974882 Force two-norm initial, final = 0.00623209 1.27114e-05 Force max component initial, final = 0.00532013 8.44931e-06 Final line search alpha, max atom move = 1 8.44931e-06 Iterations, force evaluations = 161 322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5854 | 1.5854 | 1.5854 | 0.0 | 93.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017328 | 0.017328 | 0.017328 | 0.0 | 1.03 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00031209 | 0.00031209 | 0.00031209 | 0.0 | 0.02 Other | | 0.08562 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9394 ave 9394 max 9394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73882 ave 73882 max 73882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73882 Ave neighs/atom = 636.914 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 : 37919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37919 -200.6167 -200.6167 0.15625064 -0.50969582 0.44742418 0.53102355 -200.6167 0 38000 -200.6167 -200.6167 -0.0029706738 0.011320471 -0.015816838 -0.0044156542 -200.6167 0 38100 -200.6167 -200.6167 -0.002600152 -0.0031955833 0.0037240213 -0.0083288941 -200.6167 0 38124 -200.6167 -200.6167 -0.0002237926 -0.0011804234 0.0011278542 -0.00061880863 -200.6167 0 Loop time of 2.15612 on 1 procs for 205 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.616699277 -200.61669938 -200.61669938 Force two-norm initial, final = 0.00354413 8.97204e-06 Force max component initial, final = 0.00215049 4.78039e-06 Final line search alpha, max atom move = 1 4.78039e-06 Iterations, force evaluations = 205 410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0365 | 2.0365 | 2.0365 | 0.0 | 94.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046198 | 0.046198 | 0.046198 | 0.0 | 2.14 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.00 Modify | 0.00040722 | 0.00040722 | 0.00040722 | 0.0 | 0.02 Other | | 0.07288 | | | 3.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73858 ave 73858 max 73858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73858 Ave neighs/atom = 636.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38124 -200.61662 -200.61662 0.030375526 -0.19595975 0.10520412 0.18188222 -200.61662 0 38200 -200.61662 -200.61662 0.00041015096 -0.0012427625 -0.00057985262 0.003053068 -200.61662 0 38300 -200.61662 -200.61662 0.00061871937 0.00058585421 0.00078294573 0.00048735815 -200.61662 0 38400 -200.61662 -200.61662 -0.00047288107 -0.00046955718 -0.00086365853 -8.5427509e-05 -200.61662 0 38500 -200.61662 -200.61662 -7.4088224e-06 -0.00026118786 0.00026037506 -2.1413677e-05 -200.61662 0 38600 -200.61662 -200.61662 1.0159587e-10 -7.1589337e-09 -8.0412578e-09 1.5504979e-08 -200.61662 0 38700 -200.61662 -200.61662 1.9667548e-09 2.7817918e-09 3.3451575e-09 -2.2668481e-10 -200.61662 0 38705 -200.61662 -200.61662 -1.0407489e-09 2.7694517e-10 1.1761555e-09 -4.5753475e-09 -200.61662 0 Loop time of 6.09816 on 1 procs for 581 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.616618196 -200.616618255 -200.616618255 Force two-norm initial, final = 0.00126268 1.94498e-11 Force max component initial, final = 0.000793581 1.85288e-11 Final line search alpha, max atom move = 1 1.85288e-11 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7444 | 5.7444 | 5.7444 | 0.0 | 94.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11029 | 0.11029 | 0.11029 | 0.0 | 1.81 Output | 0.00034928 | 0.00034928 | 0.00034928 | 0.0 | 0.01 Modify | 0.0011275 | 0.0011275 | 0.0011275 | 0.0 | 0.02 Other | | 0.242 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73842 ave 73842 max 73842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73842 Ave neighs/atom = 636.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38705 -200.61673 -200.61673 -0.034204607 0.23329475 -0.17718112 -0.15872744 -200.61673 0 38800 -200.61673 -200.61673 0.022883328 0.010693088 0.045808224 0.012148673 -200.61673 0 38900 -200.61673 -200.61673 0.00066964977 0.0006050117 0.0005329729 0.0008709647 -200.61673 0 39000 -200.61673 -200.61673 1.0296802e-05 2.4207184e-05 8.086108e-05 -7.4177859e-05 -200.61673 0 39100 -200.61673 -200.61673 3.6774524e-06 -2.8158357e-05 2.4708781e-05 1.4481934e-05 -200.61673 0 39200 -200.61673 -200.61673 -3.3552606e-06 -5.713535e-06 -5.5013062e-06 1.1490593e-06 -200.61673 0 39300 -200.61673 -200.61673 -1.1924245e-07 -1.4559462e-07 -1.6434933e-07 -4.778339e-08 -200.61673 0 39400 -200.61673 -200.61673 -1.1431973e-07 -1.9194579e-08 -6.367961e-08 -2.6008501e-07 -200.61673 0 39471 -200.61673 -200.61673 3.2414856e-08 1.9169924e-08 4.4768836e-08 3.3305808e-08 -200.61673 0 Loop time of 8.01341 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 = -200.616731465 -200.616731525 -200.616731525 Force two-norm initial, final = 0.00143817 2.39568e-10 Force max component initial, final = 0.000944777 1.81301e-10 Final line search alpha, max atom move = 1 1.81301e-10 Iterations, force evaluations = 766 1531 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5801 | 7.5801 | 7.5801 | 0.0 | 94.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13814 | 0.13814 | 0.13814 | 0.0 | 1.72 Output | 0.00039506 | 0.00039506 | 0.00039506 | 0.0 | 0.00 Modify | 0.0015016 | 0.0015016 | 0.0015016 | 0.0 | 0.02 Other | | 0.2933 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73842 ave 73842 max 73842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73842 Ave neighs/atom = 636.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39471 -200.61704 -200.61704 0.049325934 0.70889514 -0.49937064 -0.061546695 -200.61704 0 39500 -200.61704 -200.61704 -0.002692841 0.017912591 -0.00856153 -0.017429584 -200.61704 0 39600 -200.61704 -200.61704 -0.015948378 -0.011908755 -0.0235896 -0.01234678 -200.61704 0 39700 -200.61704 -200.61704 -0.00014871568 -0.010910118 -0.000265782 0.010729753 -200.61704 0 39800 -200.61704 -200.61704 0.0071924701 0.014549798 0.005036337 0.0019912756 -200.61704 0 39900 -200.61704 -200.61704 0.0061390582 -0.00095300697 0.010392609 0.008977572 -200.61704 0 40000 -200.61704 -200.61704 -0.00016741206 -0.00023156528 -0.00032293471 5.2263814e-05 -200.61704 0 40100 -200.61704 -200.61704 -1.2954666e-07 1.8325091e-06 2.5142792e-06 -4.7354283e-06 -200.61704 0 40125 -200.61704 -200.61704 1.3150796e-07 1.4398074e-06 -2.5151269e-07 -7.937708e-07 -200.61704 0 Loop time of 6.85373 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 = -200.617039655 -200.617039749 -200.617039749 Force two-norm initial, final = 0.00357931 1.30144e-08 Force max component initial, final = 0.00287082 5.83079e-09 Final line search alpha, max atom move = 1 5.83079e-09 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4692 | 6.4692 | 6.4692 | 0.0 | 94.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10726 | 0.10726 | 0.10726 | 0.0 | 1.57 Output | 0.00038981 | 0.00038981 | 0.00038981 | 0.0 | 0.01 Modify | 0.0012968 | 0.0012968 | 0.0012968 | 0.0 | 0.02 Other | | 0.2756 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9394 ave 9394 max 9394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73842 ave 73842 max 73842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73842 Ave neighs/atom = 636.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40125 -200.61754 -200.61754 0.011742495 1.2367483 -0.72130285 -0.48021794 -200.61754 0 40200 -200.61754 -200.61754 -0.0026636954 0.0017598973 -0.0091808401 -0.00057014337 -200.61754 0 40243 -200.61754 -200.61754 0.0078677626 -0.0067224696 0.022192601 0.0081331559 -200.61754 0 Loop time of 1.23965 on 1 procs for 118 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 = -200.617543968 -200.617544131 -200.617544131 Force two-norm initial, final = 0.00616912 0.000102024 Force max component initial, final = 0.00500848 8.98741e-05 Final line search alpha, max atom move = 1 8.98741e-05 Iterations, force evaluations = 118 236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1771 | 1.1771 | 1.1771 | 0.0 | 94.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01285 | 0.01285 | 0.01285 | 0.0 | 1.04 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.02 Other | | 0.04941 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73842 ave 73842 max 73842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73842 Ave neighs/atom = 636.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40243 -200.61824 -200.61824 -0.22354455 1.5029189 -0.99857796 -1.1749745 -200.61824 0 40300 -200.61824 -200.61824 0.0030149293 0.0076930594 0.011208011 -0.0098562822 -200.61824 0 40400 -200.61824 -200.61824 0.0024050798 0.0073415705 0.0029461885 -0.0030725195 -200.61824 0 40500 -200.61824 -200.61824 -5.5584714e-05 -0.0063919251 0.012202709 -0.0059775383 -200.61824 0 40600 -200.61824 -200.61824 0.0004833815 -0.00092570145 0.0029224868 -0.00054664086 -200.61824 0 40700 -200.61824 -200.61824 0.00021207637 0.00011787082 0.00011674634 0.00040161196 -200.61824 0 40783 -200.61824 -200.61824 -2.5384173e-05 -5.2534031e-05 -3.2773243e-05 9.154754e-06 -200.61824 0 Loop time of 5.72187 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 = -200.618240506 -200.618240823 -200.618240823 Force two-norm initial, final = 0.00878643 2.55489e-07 Force max component initial, final = 0.00608639 2.12746e-07 Final line search alpha, max atom move = 1 2.12746e-07 Iterations, force evaluations = 540 1079 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3991 | 5.3991 | 5.3991 | 0.0 | 94.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06565 | 0.06565 | 0.06565 | 0.0 | 1.15 Output | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 0.00 Modify | 0.0010612 | 0.0010612 | 0.0010612 | 0.0 | 0.02 Other | | 0.2557 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73842 ave 73842 max 73842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73842 Ave neighs/atom = 636.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40783 -200.61913 -200.61913 -0.2948312 1.9329791 -1.3005748 -1.5168979 -200.61913 0 40800 -200.61913 -200.61913 0.018706398 0.01436132 -0.0088423623 0.050600237 -200.61913 0 40900 -200.61913 -200.61913 0.060495508 0.047450974 0.038384299 0.095651251 -200.61913 0 40997 -200.61913 -200.61913 0.013703069 0.020147908 0.01120868 0.0097526198 -200.61913 0 Loop time of 2.25282 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 = -200.619127415 -200.619127887 -200.619127887 Force two-norm initial, final = 0.0113361 0.000107392 Force max component initial, final = 0.007828 8.15921e-05 Final line search alpha, max atom move = 1 8.15921e-05 Iterations, force evaluations = 214 428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.113 | 2.113 | 2.113 | 0.0 | 93.79 Neigh | 0.0079491 | 0.0079491 | 0.0079491 | 0.0 | 0.35 Comm | 0.031386 | 0.031386 | 0.031386 | 0.0 | 1.39 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00044394 | 0.00044394 | 0.00044394 | 0.0 | 0.02 Other | | 0.09994 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73858 ave 73858 max 73858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73858 Ave neighs/atom = 636.707 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 : 40997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40997 -200.6202 -200.6202 -0.40415654 2.2601826 -1.6290415 -1.8436107 -200.6202 0 41000 -200.6202 -200.6202 0.11221374 0.043930205 0.5373458 -0.2446348 -200.6202 0 41100 -200.6202 -200.6202 0.017444494 0.014516806 0.02194642 0.015870255 -200.6202 0 41200 -200.6202 -200.6202 0.010204043 0.037533564 0.0073993578 -0.014320791 -200.6202 0 41300 -200.6202 -200.6202 -0.017643375 -0.047416528 -0.014964465 0.0094508666 -200.6202 0 41400 -200.6202 -200.6202 0.00023117696 -0.00029534159 -3.9920632e-06 0.00099286454 -200.6202 0 41500 -200.6202 -200.6202 1.265431e-07 5.567838e-07 9.5846917e-08 -2.7300143e-07 -200.6202 0 41600 -200.6202 -200.6202 1.0698715e-07 -1.4396465e-08 5.4512054e-07 -2.0976261e-07 -200.6202 0 41700 -200.6202 -200.6202 8.0765411e-09 -1.3474637e-08 5.3431679e-09 3.2361092e-08 -200.6202 0 41800 -200.6202 -200.6202 1.7990376e-10 -1.5431195e-10 -6.3629126e-11 7.5765234e-10 -200.6202 0 41834 -200.6202 -200.6202 -1.4200163e-10 -3.337731e-10 -4.485062e-10 3.5627442e-10 -200.6202 0 Loop time of 8.80795 on 1 procs for 837 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.620203206 -200.620203878 -200.620203878 Force two-norm initial, final = 0.0136207 4.29891e-12 Force max component initial, final = 0.00915305 1.81632e-12 Final line search alpha, max atom move = 1 1.81632e-12 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3383 | 8.3383 | 8.3383 | 0.0 | 94.67 Neigh | 0.007936 | 0.007936 | 0.007936 | 0.0 | 0.09 Comm | 0.13005 | 0.13005 | 0.13005 | 0.0 | 1.48 Output | 0.00052381 | 0.00052381 | 0.00052381 | 0.0 | 0.01 Modify | 0.0016623 | 0.0016623 | 0.0016623 | 0.0 | 0.02 Other | | 0.3294 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73898 ave 73898 max 73898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73898 Ave neighs/atom = 637.052 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 : 41834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41834 -200.62146 -200.62146 -0.41994442 2.7705062 -1.8586431 -2.1716963 -200.62146 0 41900 -200.62147 -200.62147 -0.053957741 -0.057664742 0.032800902 -0.13700938 -200.62147 0 42000 -200.62147 -200.62147 -0.00065091291 -0.0060043771 0.012754884 -0.0087032452 -200.62147 0 42100 -200.62147 -200.62147 -0.0016320609 -0.0026290131 0.0011952574 -0.0034624269 -200.62147 0 42200 -200.62147 -200.62147 -9.3141033e-08 2.9203723e-07 -3.7569332e-07 -1.9576701e-07 -200.62147 0 42300 -200.62147 -200.62147 -7.8712486e-06 -6.8770787e-06 -5.2502513e-06 -1.1486416e-05 -200.62147 0 42359 -200.62147 -200.62147 3.418813e-07 -9.1691663e-08 6.4210891e-07 4.7522666e-07 -200.62147 0 Loop time of 5.50832 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 = -200.621464489 -200.621465403 -200.621465403 Force two-norm initial, final = 0.0162237 3.35156e-09 Force max component initial, final = 0.0112197 2.60035e-09 Final line search alpha, max atom move = 1 2.60035e-09 Iterations, force evaluations = 525 1049 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1998 | 5.1998 | 5.1998 | 0.0 | 94.40 Neigh | 0.0081561 | 0.0081561 | 0.0081561 | 0.0 | 0.15 Comm | 0.097047 | 0.097047 | 0.097047 | 0.0 | 1.76 Output | 0.00028372 | 0.00028372 | 0.00028372 | 0.0 | 0.01 Modify | 0.0010283 | 0.0010283 | 0.0010283 | 0.0 | 0.02 Other | | 0.202 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73898 ave 73898 max 73898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73898 Ave neighs/atom = 637.052 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 : 42359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42359 -200.62291 -200.62291 -0.48054958 3.1849266 -2.1357288 -2.4908465 -200.62291 0 42400 -200.62291 -200.62291 -0.17355151 -0.15390632 -0.083297097 -0.28345111 -200.62291 0 42500 -200.62291 -200.62291 0.024374155 0.00095814428 0.013547932 0.058616387 -200.62291 0 42600 -200.62291 -200.62291 0.0082998166 -0.011435168 -0.0050875685 0.041422186 -200.62291 0 42700 -200.62291 -200.62291 -0.0016606633 0.001566639 -0.0073811642 0.00083253529 -200.62291 0 42800 -200.62291 -200.62291 0.0025557445 0.0089851279 0.0038292328 -0.0051471272 -200.62291 0 42900 -200.62291 -200.62291 0.0019265195 -0.0055680522 0.0069012478 0.004446363 -200.62291 0 43000 -200.62291 -200.62291 -0.0005432754 0.0032599485 -0.0027780594 -0.0021117153 -200.62291 0 43100 -200.62291 -200.62291 0.00057976951 0.0017629936 0.0001649993 -0.00018868434 -200.62291 0 43185 -200.62291 -200.62291 -3.3493251e-06 -8.0053655e-06 -8.4880846e-06 6.4454747e-06 -200.62291 0 Loop time of 8.67956 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 = -200.622908085 -200.62290927 -200.62290927 Force two-norm initial, final = 0.0186335 8.59743e-08 Force max component initial, final = 0.0128979 3.43742e-08 Final line search alpha, max atom move = 1 3.43742e-08 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1782 | 8.1782 | 8.1782 | 0.0 | 94.22 Neigh | 0.0080981 | 0.0080981 | 0.0080981 | 0.0 | 0.09 Comm | 0.13027 | 0.13027 | 0.13027 | 0.0 | 1.50 Output | 0.000458 | 0.000458 | 0.000458 | 0.0 | 0.01 Modify | 0.0016706 | 0.0016706 | 0.0016706 | 0.0 | 0.02 Other | | 0.3608 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73882 ave 73882 max 73882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73882 Ave neighs/atom = 636.914 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 : 43185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43185 -200.62453 -200.62453 -0.53989184 3.5953034 -2.4116118 -2.8033671 -200.62453 0 43200 -200.62453 -200.62453 0.28401533 0.38123018 -0.065463608 0.53627943 -200.62453 0 43300 -200.62453 -200.62453 0.14345416 0.152209 0.19386466 0.084288828 -200.62453 0 43400 -200.62453 -200.62453 -0.012306281 -0.006521981 -0.017673554 -0.012723309 -200.62453 0 43500 -200.62453 -200.62453 0.0030019177 0.0011110105 -0.00055116878 0.0084459115 -200.62453 0 43600 -200.62453 -200.62453 -0.008387719 -0.0072614299 -0.0047870703 -0.013114657 -200.62453 0 43700 -200.62453 -200.62453 -0.0049329063 -0.007731585 -0.0017096971 -0.0053574367 -200.62453 0 43800 -200.62453 -200.62453 -0.00025612326 0.0039120181 -0.001056472 -0.0036239159 -200.62453 0 43900 -200.62453 -200.62453 0.0059370358 0.0098335474 0.0036152278 0.0043623324 -200.62453 0 44000 -200.62453 -200.62453 0.00027889871 0.0004137271 0.00041432633 8.6427169e-06 -200.62453 0 44100 -200.62453 -200.62453 -0.0007882429 -0.00074199722 -0.00078555295 -0.00083717854 -200.62453 0 44107 -200.62453 -200.62453 -9.1855415e-07 -7.5282067e-07 -1.1745059e-06 -8.2833584e-07 -200.62453 0 Loop time of 9.69648 on 1 procs for 922 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.624530335 -200.624531823 -200.624531823 Force two-norm initial, final = 0.0210148 1.93907e-07 Force max component initial, final = 0.0145597 4.59536e-08 Final line search alpha, max atom move = 0.5 2.29768e-08 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1925 | 9.1925 | 9.1925 | 0.0 | 94.80 Neigh | 0.0081379 | 0.0081379 | 0.0081379 | 0.0 | 0.08 Comm | 0.13168 | 0.13168 | 0.13168 | 0.0 | 1.36 Output | 0.00058389 | 0.00058389 | 0.00058389 | 0.0 | 0.01 Modify | 0.0018306 | 0.0018306 | 0.0018306 | 0.0 | 0.02 Other | | 0.3617 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73874 ave 73874 max 73874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73874 Ave neighs/atom = 636.845 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 : 44107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44107 -200.62633 -200.62633 -0.59779355 4.0011271 -2.6861033 -3.1084044 -200.62633 0 44200 -200.62633 -200.62633 0.063821479 0.058166458 0.075130395 0.058167585 -200.62633 0 44300 -200.62633 -200.62633 -0.016098403 -0.043093173 0.033934156 -0.039136193 -200.62633 0 44400 -200.62633 -200.62633 -0.027644942 -0.023525376 -0.041066655 -0.018342795 -200.62633 0 44500 -200.62633 -200.62633 0.0021593048 0.00094263525 -0.0015352569 0.007070536 -200.62633 0 44518 -200.62633 -200.62633 -0.0014711182 -0.0016619559 -0.00086213732 -0.0018892615 -200.62633 0 Loop time of 4.34248 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 = -200.6263271 -200.626328929 -200.626328929 Force two-norm initial, final = 0.0233638 1.33619e-05 Force max component initial, final = 0.0162031 7.65087e-06 Final line search alpha, max atom move = 1 7.65087e-06 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0523 | 4.0523 | 4.0523 | 0.0 | 93.32 Neigh | 0.016201 | 0.016201 | 0.016201 | 0.0 | 0.37 Comm | 0.068951 | 0.068951 | 0.068951 | 0.0 | 1.59 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.01 Modify | 0.00082684 | 0.00082684 | 0.00082684 | 0.0 | 0.02 Other | | 0.204 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73874 ave 73874 max 73874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73874 Ave neighs/atom = 636.845 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 : 44518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44518 -200.62829 -200.62829 -0.6858796 4.3126194 -2.9599365 -3.4103217 -200.62829 0 44600 -200.6283 -200.6283 0.00063569053 0.020759466 -0.010893888 -0.0079585066 -200.6283 0 44700 -200.6283 -200.6283 -0.0023622327 0.017743872 -0.013303843 -0.011526727 -200.6283 0 44800 -200.6283 -200.6283 -0.0012015936 -0.0050152947 -0.002918535 0.0043290489 -200.6283 0 44900 -200.6283 -200.6283 0.0057361505 0.0044230291 0.0046722265 0.0081131957 -200.6283 0 45000 -200.6283 -200.6283 0.0063478804 0.0021682547 0.0028828324 0.013992554 -200.6283 0 45100 -200.6283 -200.6283 -8.4730034e-05 -0.00074130801 -0.00063260739 0.0011197253 -200.6283 0 45176 -200.6283 -200.6283 -0.0037734523 -0.0049416907 -0.004752167 -0.0016264992 -200.6283 0 Loop time of 6.92753 on 1 procs for 658 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.628294238 -200.628296404 -200.628296404 Force two-norm initial, final = 0.0254408 3.04331e-05 Force max component initial, final = 0.0174644 2.00113e-05 Final line search alpha, max atom move = 1 2.00113e-05 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5138 | 6.5138 | 6.5138 | 0.0 | 94.03 Neigh | 0.020069 | 0.020069 | 0.020069 | 0.0 | 0.29 Comm | 0.136 | 0.136 | 0.136 | 0.0 | 1.96 Output | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.00 Modify | 0.0013101 | 0.0013101 | 0.0013101 | 0.0 | 0.02 Other | | 0.256 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73874 ave 73874 max 73874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73874 Ave neighs/atom = 636.845 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45176 -200.63043 -200.63043 -0.71296239 4.790537 -3.2350489 -3.6943753 -200.63043 0 45200 -200.63043 -200.63043 -0.016315089 -0.022818746 -0.15237712 0.12625059 -200.63043 0 45300 -200.63043 -200.63043 -0.08794746 0.024614088 -0.06220249 -0.22625398 -200.63043 0 45400 -200.63043 -200.63043 -0.025767255 -0.058302667 -0.051211802 0.032212703 -200.63043 0 45500 -200.63043 -200.63043 0.021028161 -0.0050073184 -0.0081901194 0.076281921 -200.63043 0 45600 -200.63043 -200.63043 0.015508689 0.0027467498 0.024606664 0.019172654 -200.63043 0 45700 -200.63043 -200.63043 -0.0032776385 -0.025568798 0.0010278132 0.014708069 -200.63043 0 45800 -200.63043 -200.63043 0.00018971481 -0.0012101217 0.0013285253 0.00045074089 -200.63043 0 45900 -200.63043 -200.63043 1.3059636e-05 8.7510948e-06 1.0777667e-05 1.9650146e-05 -200.63043 0 46000 -200.63043 -200.63043 7.9516334e-06 0.00010430671 0.00010899851 -0.00018945032 -200.63043 0 46100 -200.63043 -200.63043 3.2873608e-05 6.2384829e-05 4.999806e-05 -1.3762065e-05 -200.63043 0 46200 -200.63043 -200.63043 6.5225984e-05 6.5490403e-05 7.1128886e-05 5.9058663e-05 -200.63043 0 46300 -200.63043 -200.63043 -1.551868e-06 -3.1417989e-06 1.0939343e-08 -1.5247443e-06 -200.63043 0 46400 -200.63043 -200.63043 1.2297905e-06 2.6797618e-06 -3.9868058e-07 1.4082903e-06 -200.63043 0 46500 -200.63043 -200.63043 5.1188207e-07 -5.9731871e-07 2.9086093e-06 -7.7564436e-07 -200.63043 0 46600 -200.63043 -200.63043 3.557666e-09 1.2592991e-08 -8.4609873e-09 6.5409938e-09 -200.63043 0 46700 -200.63043 -200.63043 6.71103e-09 9.9075737e-09 1.2638421e-08 -2.4129046e-09 -200.63043 0 46800 -200.63043 -200.63043 -1.3115257e-09 -1.1888843e-09 -1.2398079e-09 -1.505885e-09 -200.63043 0 46802 -200.63043 -200.63043 -1.3760184e-09 -8.0968228e-09 3.9094765e-10 3.57782e-09 -200.63043 0 Loop time of 17.019 on 1 procs for 1626 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.63042625 -200.630428819 -200.630428819 Force two-norm initial, final = 0.0279455 3.74772e-11 Force max component initial, final = 0.0193998 3.27879e-11 Final line search alpha, max atom move = 1 3.27879e-11 Iterations, force evaluations = 1626 3250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.135 | 16.135 | 16.135 | 0.0 | 94.81 Neigh | 0.008152 | 0.008152 | 0.008152 | 0.0 | 0.05 Comm | 0.24828 | 0.24828 | 0.24828 | 0.0 | 1.46 Output | 0.0010271 | 0.0010271 | 0.0010271 | 0.0 | 0.01 Modify | 0.0032635 | 0.0032635 | 0.0032635 | 0.0 | 0.02 Other | | 0.623 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9382 ave 9382 max 9382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73890 ave 73890 max 73890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73890 Ave neighs/atom = 636.983 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46802 -200.63272 -200.63272 -0.76180338 5.1843442 -3.4996567 -3.9700977 -200.63272 0 46900 -200.63272 -200.63272 0.0023022261 -0.037535528 0.077982448 -0.033540241 -200.63272 0 47000 -200.63272 -200.63272 -0.0045048752 -0.010295703 -0.02582474 0.022605817 -200.63272 0 47100 -200.63272 -200.63272 -0.00048976662 0.0021050701 0.014418172 -0.017992542 -200.63272 0 47200 -200.63272 -200.63272 0.01073658 0.0088474289 0.0096548732 0.013707439 -200.63272 0 47300 -200.63272 -200.63272 -0.0012537393 0.0056867456 0.0033404834 -0.012788447 -200.63272 0 47400 -200.63272 -200.63272 -0.00024173117 0.0025606342 0.0040250685 -0.0073108961 -200.63272 0 47500 -200.63272 -200.63272 0.00014309975 0.0010515932 0.0038483543 -0.0044706482 -200.63272 0 47590 -200.63272 -200.63272 -0.00058121661 -0.00058859709 -0.0011272667 -2.7786006e-05 -200.63272 0 Loop time of 8.27589 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 = -200.632717453 -200.632720407 -200.632720407 Force two-norm initial, final = 0.0301764 5.34137e-06 Force max component initial, final = 0.0209944 4.56502e-06 Final line search alpha, max atom move = 1 4.56502e-06 Iterations, force evaluations = 788 1575 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7255 | 7.7255 | 7.7255 | 0.0 | 93.35 Neigh | 0.028446 | 0.028446 | 0.028446 | 0.0 | 0.34 Comm | 0.13393 | 0.13393 | 0.13393 | 0.0 | 1.62 Output | 0.00044394 | 0.00044394 | 0.00044394 | 0.0 | 0.01 Modify | 0.0015528 | 0.0015528 | 0.0015528 | 0.0 | 0.02 Other | | 0.386 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9371 ave 9371 max 9371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74106 ave 74106 max 74106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74106 Ave neighs/atom = 638.845 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47590 -200.63516 -200.63516 -0.84293802 5.4790216 -3.7680719 -4.2397637 -200.63516 0 47600 -200.63516 -200.63516 0.33266853 0.30162468 0.16613745 0.53024346 -200.63516 0 47700 -200.63517 -200.63517 0.097451168 -0.040906915 0.075073775 0.25818664 -200.63517 0 47800 -200.63517 -200.63517 0.048250623 0.011016434 0.14340532 -0.0096698855 -200.63517 0 47900 -200.63517 -200.63517 -0.0058247352 0.012683939 -0.015423116 -0.014735028 -200.63517 0 48000 -200.63517 -200.63517 0.0019147282 0.0027719125 0.0019046868 0.0010675853 -200.63517 0 48062 -200.63517 -200.63517 -0.0052673862 -0.0024700059 0.0057673024 -0.019099455 -200.63517 0 Loop time of 4.97475 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 = -200.635161886 -200.635165245 -200.635165245 Force two-norm initial, final = 0.0321227 8.17297e-05 Force max component initial, final = 0.0221876 7.7345e-05 Final line search alpha, max atom move = 1 7.7345e-05 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6341 | 4.6341 | 4.6341 | 0.0 | 93.15 Neigh | 0.020092 | 0.020092 | 0.020092 | 0.0 | 0.40 Comm | 0.083193 | 0.083193 | 0.083193 | 0.0 | 1.67 Output | 0.00027466 | 0.00027466 | 0.00027466 | 0.0 | 0.01 Modify | 0.00092363 | 0.00092363 | 0.00092363 | 0.0 | 0.02 Other | | 0.2362 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9371 ave 9371 max 9371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74122 ave 74122 max 74122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74122 Ave neighs/atom = 638.983 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48062 -200.63775 -200.63775 -0.86630588 5.9373759 -4.0262226 -4.510071 -200.63775 0 48100 -200.63776 -200.63776 0.072702046 0.46207608 -0.038049202 -0.20592074 -200.63776 0 48200 -200.63776 -200.63776 -0.035685387 0.047219106 0.038433337 -0.1927086 -200.63776 0 48300 -200.63776 -200.63776 -0.0020135686 -0.0018799664 -0.0011976214 -0.0029631179 -200.63776 0 48400 -200.63776 -200.63776 -0.007399364 -0.0065452173 -0.0040322624 -0.011620612 -200.63776 0 48500 -200.63776 -200.63776 -0.00020203992 -0.00010990489 -8.9156612e-05 -0.00040705825 -200.63776 0 48600 -200.63776 -200.63776 2.9812011e-05 1.0652437e-05 -9.689128e-07 7.9752509e-05 -200.63776 0 48700 -200.63776 -200.63776 -3.7111426e-06 2.7656959e-06 1.4440351e-05 -2.8339475e-05 -200.63776 0 48800 -200.63776 -200.63776 -7.1519765e-07 -4.7312626e-06 -3.5523057e-06 6.1379754e-06 -200.63776 0 48900 -200.63776 -200.63776 7.2070268e-07 5.992623e-07 2.0854847e-06 -5.2263894e-07 -200.63776 0 49000 -200.63776 -200.63776 -2.1116035e-07 -2.3736408e-08 -2.8384238e-07 -3.2590226e-07 -200.63776 0 49100 -200.63776 -200.63776 -7.7195898e-08 -7.6683203e-08 -1.8056668e-07 2.5662188e-08 -200.63776 0 49200 -200.63776 -200.63776 -3.0472981e-08 -3.7490959e-08 -2.2838442e-08 -3.1089543e-08 -200.63776 0 49300 -200.63776 -200.63776 -2.8450821e-09 -7.8934676e-09 -2.4038568e-09 1.762078e-09 -200.63776 0 49333 -200.63776 -200.63776 1.3574459e-10 4.1406169e-10 -3.4172862e-10 3.3490068e-10 -200.63776 0 Loop time of 13.3671 on 1 procs for 1271 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.637752981 -200.637756778 -200.637756778 Force two-norm initial, final = 0.0345091 4.69676e-12 Force max component initial, final = 0.0240436 1.67669e-12 Final line search alpha, max atom move = 1 1.67669e-12 Iterations, force evaluations = 1271 2541 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.588 | 12.588 | 12.588 | 0.0 | 94.17 Neigh | 0.032355 | 0.032355 | 0.032355 | 0.0 | 0.24 Comm | 0.20067 | 0.20067 | 0.20067 | 0.0 | 1.50 Output | 0.00073147 | 0.00073147 | 0.00073147 | 0.0 | 0.01 Modify | 0.002553 | 0.002553 | 0.002553 | 0.0 | 0.02 Other | | 0.5428 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9371 ave 9371 max 9371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74122 ave 74122 max 74122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74122 Ave neighs/atom = 638.983 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49333 -200.64048 -200.64048 -0.78763919 6.4401942 -4.2754649 -4.5276469 -200.64048 0 49400 -200.64049 -200.64049 -0.1002384 -0.087546751 0.010808661 -0.22397711 -200.64049 0 49500 -200.64049 -200.64049 0.081083723 0.059317442 0.24457458 -0.060640855 -200.64049 0 49600 -200.64049 -200.64049 -0.022650128 0.0059158877 0.01179448 -0.085660752 -200.64049 0 49700 -200.64049 -200.64049 0.023166449 -0.0053585576 0.041000178 0.033857725 -200.64049 0 49800 -200.64049 -200.64049 -0.0027580286 -0.0057594651 -0.00044696485 -0.0020676559 -200.64049 0 49900 -200.64049 -200.64049 -0.002343971 0.00018856362 -0.0024770558 -0.0047434207 -200.64049 0 50000 -200.64049 -200.64049 -0.0015577369 -0.0013392355 -0.0021159501 -0.0012180252 -200.64049 0 50100 -200.64049 -200.64049 4.5585821e-06 1.9870688e-05 -1.0946053e-05 4.7511103e-06 -200.64049 0 50135 -200.64049 -200.64049 -4.9060717e-08 -4.8631462e-07 -5.2113666e-07 8.6026913e-07 -200.64049 0 Loop time of 8.46184 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 = -200.640483485 -200.640487637 -200.640487637 Force two-norm initial, final = 0.0364817 4.53625e-09 Force max component initial, final = 0.0260796 3.4837e-09 Final line search alpha, max atom move = 1 3.4837e-09 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9689 | 7.9689 | 7.9689 | 0.0 | 94.18 Neigh | 0.020144 | 0.020144 | 0.020144 | 0.0 | 0.24 Comm | 0.12641 | 0.12641 | 0.12641 | 0.0 | 1.49 Output | 0.00043821 | 0.00043821 | 0.00043821 | 0.0 | 0.01 Modify | 0.0097551 | 0.0097551 | 0.0097551 | 0.0 | 0.12 Other | | 0.3362 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9381 ave 9381 max 9381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74130 ave 74130 max 74130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74130 Ave neighs/atom = 639.052 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50135 -200.64335 -200.64335 -0.83287025 6.7970106 -4.5356425 -4.7599788 -200.64335 0 50200 -200.64335 -200.64335 0.060931439 0.058535454 -0.021703148 0.14596201 -200.64335 0 50300 -200.64335 -200.64335 0.0045774037 0.0014657894 0.023197885 -0.010931463 -200.64335 0 50400 -200.64335 -200.64335 -0.0069880007 -0.0073623361 -0.0022920211 -0.011309645 -200.64335 0 50500 -200.64335 -200.64335 1.30518e-05 -3.7724602e-05 -4.6183182e-05 0.00012306318 -200.64335 0 50600 -200.64335 -200.64335 -5.784444e-06 -6.8400926e-06 -4.9014136e-06 -5.6118258e-06 -200.64335 0 50700 -200.64335 -200.64335 -5.1722351e-07 -5.4039181e-07 -2.2444268e-06 1.2331481e-06 -200.64335 0 50800 -200.64335 -200.64335 -1.0669025e-08 -9.7521545e-09 -8.4589653e-09 -1.3795956e-08 -200.64335 0 50900 -200.64335 -200.64335 -1.4160115e-09 -2.4631947e-10 -1.9540857e-09 -2.0476292e-09 -200.64335 0 51000 -200.64335 -200.64335 -9.5249065e-10 -3.7464859e-09 8.8249829e-10 6.5156277e-12 -200.64335 0 51093 -200.64335 -200.64335 -3.2739595e-10 -3.2767047e-10 -2.3995177e-10 -4.1456563e-10 -200.64335 0 Loop time of 10.0713 on 1 procs for 958 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.643347458 -200.643352046 -200.643352046 Force two-norm initial, final = 0.0385048 3.73141e-12 Force max component initial, final = 0.0275243 1.67879e-12 Final line search alpha, max atom move = 1 1.67879e-12 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.51 | 9.51 | 9.51 | 0.0 | 94.43 Neigh | 0.020498 | 0.020498 | 0.020498 | 0.0 | 0.20 Comm | 0.11845 | 0.11845 | 0.11845 | 0.0 | 1.18 Output | 0.00052404 | 0.00052404 | 0.00052404 | 0.0 | 0.01 Modify | 0.0019147 | 0.0019147 | 0.0019147 | 0.0 | 0.02 Other | | 0.42 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9381 ave 9381 max 9381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74106 ave 74106 max 74106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74106 Ave neighs/atom = 638.845 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51093 -200.64634 -200.64634 -0.99285298 7.0124001 -4.8117591 -5.1792 -200.64634 0 51100 -200.64634 -200.64634 0.21655931 0.23208114 0.14744883 0.27014797 -200.64634 0 51200 -200.64634 -200.64634 0.068650003 0.082365361 0.057513355 0.066071294 -200.64634 0 51300 -200.64634 -200.64634 -0.055145184 -0.083981343 -0.050899049 -0.030555161 -200.64634 0 51400 -200.64634 -200.64634 -0.0060718905 -0.003946465 -0.0072142278 -0.0070549786 -200.64634 0 51500 -200.64634 -200.64634 0.0010242003 0.0015964054 0.00091248245 0.00056371316 -200.64634 0 51600 -200.64634 -200.64634 3.7276869e-05 -0.00027694363 0.00027531095 0.00011346328 -200.64634 0 51617 -200.64634 -200.64634 4.3415226e-05 -0.00030467055 0.00028003553 0.0001548807 -200.64634 0 Loop time of 5.52567 on 1 procs for 524 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.646335142 -200.646340227 -200.646340227 Force two-norm initial, final = 0.0405413 3.69701e-06 Force max component initial, final = 0.0283963 1.23369e-06 Final line search alpha, max atom move = 1 1.23369e-06 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2136 | 5.2136 | 5.2136 | 0.0 | 94.35 Neigh | 0.020388 | 0.020388 | 0.020388 | 0.0 | 0.37 Comm | 0.08873 | 0.08873 | 0.08873 | 0.0 | 1.61 Output | 0.00033522 | 0.00033522 | 0.00033522 | 0.0 | 0.01 Modify | 0.0010459 | 0.0010459 | 0.0010459 | 0.0 | 0.02 Other | | 0.2016 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9370 ave 9370 max 9370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74098 ave 74098 max 74098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74098 Ave neighs/atom = 638.776 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51617 -200.64944 -200.64944 -1.0302681 7.3520545 -5.0655032 -5.3773555 -200.64944 0 51700 -200.64944 -200.64944 -0.080192381 0.0096927628 0.23159784 -0.48186775 -200.64944 0 51800 -200.64944 -200.64944 0.0025550156 0.014872074 0.0094292762 -0.016636303 -200.64944 0 51900 -200.64944 -200.64944 -0.0061474594 0.018124682 8.3385161e-05 -0.036650445 -200.64944 0 52000 -200.64944 -200.64944 0.00028795702 -0.00036990923 3.6763517e-05 0.0011970168 -200.64944 0 52004 -200.64944 -200.64944 0.0031079376 0.0046997632 0.0070381461 -0.0024140966 -200.64944 0 Loop time of 4.06658 on 1 procs for 387 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 = -200.649437747 -200.649443305 -200.649443305 Force two-norm initial, final = 0.0424305 3.59496e-05 Force max component initial, final = 0.0297715 2.85009e-05 Final line search alpha, max atom move = 1 2.85009e-05 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8028 | 3.8028 | 3.8028 | 0.0 | 93.51 Neigh | 0.032456 | 0.032456 | 0.032456 | 0.0 | 0.80 Comm | 0.058149 | 0.058149 | 0.058149 | 0.0 | 1.43 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.01 Modify | 0.00078487 | 0.00078487 | 0.00078487 | 0.0 | 0.02 Other | | 0.1721 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9370 ave 9370 max 9370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74114 ave 74114 max 74114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74114 Ave neighs/atom = 638.914 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 : 52004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52004 -200.65265 -200.65265 -1.0616596 7.6870173 -5.3097754 -5.5622208 -200.65265 0 52100 -200.65265 -200.65265 0.068685522 0.052442203 0.092814476 0.060799887 -200.65265 0 52200 -200.65265 -200.65265 -0.026927432 -0.04554308 0.0062741498 -0.041513364 -200.65265 0 52300 -200.65265 -200.65265 -0.0075681935 -0.032915272 0.0030307063 0.007179985 -200.65265 0 52400 -200.65265 -200.65265 -0.00014833445 -0.00017398886 -0.0001673593 -0.00010365519 -200.65265 0 52500 -200.65265 -200.65265 -8.8598092e-08 -8.6339104e-07 3.6665314e-06 -3.0689346e-06 -200.65265 0 52600 -200.65265 -200.65265 -2.1390591e-09 -3.3923613e-09 1.3027667e-09 -4.3275828e-09 -200.65265 0 52700 -200.65265 -200.65265 1.4985024e-09 -7.3130928e-10 -2.9456145e-10 5.5213781e-09 -200.65265 0 52800 -200.65265 -200.65265 2.5925379e-10 -1.500649e-11 6.5994005e-10 1.3282781e-10 -200.65265 0 52816 -200.65265 -200.65265 8.5217193e-10 4.0228629e-10 1.6579558e-09 4.9627375e-10 -200.65265 0 Loop time of 8.54464 on 1 procs for 812 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.652646258 -200.652652174 -200.652652174 Force two-norm initial, final = 0.0442599 8.0697e-12 Force max component initial, final = 0.0311276 6.71381e-12 Final line search alpha, max atom move = 1 6.71381e-12 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0682 | 8.0682 | 8.0682 | 0.0 | 94.42 Neigh | 0.020089 | 0.020089 | 0.020089 | 0.0 | 0.24 Comm | 0.16869 | 0.16869 | 0.16869 | 0.0 | 1.97 Output | 0.00045228 | 0.00045228 | 0.00045228 | 0.0 | 0.01 Modify | 0.0016465 | 0.0016465 | 0.0016465 | 0.0 | 0.02 Other | | 0.2855 | | | 3.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74122 ave 74122 max 74122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74122 Ave neighs/atom = 638.983 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52816 -200.65595 -200.65595 -1.0958528 8.0013879 -5.5640452 -5.7249011 -200.65595 0 52900 -200.65596 -200.65596 -0.066306664 0.024950844 -0.047115983 -0.17675485 -200.65596 0 53000 -200.65596 -200.65596 -0.054918496 -0.22051901 -0.036457342 0.09222086 -200.65596 0 53100 -200.65596 -200.65596 -0.014238381 -0.022236823 -0.011403262 -0.0090750584 -200.65596 0 53200 -200.65596 -200.65596 -0.00073229183 0.00076210028 -0.0017468259 -0.0012121499 -200.65596 0 53300 -200.65596 -200.65596 6.3775078e-06 9.7065185e-05 -4.8251095e-05 -2.9681566e-05 -200.65596 0 53400 -200.65596 -200.65596 7.156954e-08 6.4134106e-08 7.8009873e-08 7.2564641e-08 -200.65596 0 53500 -200.65596 -200.65596 -2.2782096e-08 6.725729e-09 1.8020727e-08 -9.3092744e-08 -200.65596 0 53600 -200.65596 -200.65596 -6.5184752e-09 -8.0930745e-09 7.6647098e-10 -1.2228822e-08 -200.65596 0 53635 -200.65596 -200.65596 -4.1366384e-09 -1.7114075e-09 -7.4924132e-09 -3.2060945e-09 -200.65596 0 Loop time of 8.63212 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 = -200.65595076 -200.655957072 -200.655957072 Force two-norm initial, final = 0.0460048 3.42681e-11 Force max component initial, final = 0.0324003 3.03399e-11 Final line search alpha, max atom move = 1 3.03399e-11 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1718 | 8.1718 | 8.1718 | 0.0 | 94.67 Neigh | 0.020063 | 0.020063 | 0.020063 | 0.0 | 0.23 Comm | 0.13716 | 0.13716 | 0.13716 | 0.0 | 1.59 Output | 0.00047255 | 0.00047255 | 0.00047255 | 0.0 | 0.01 Modify | 0.0016501 | 0.0016501 | 0.0016501 | 0.0 | 0.02 Other | | 0.301 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9370 ave 9370 max 9370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74122 ave 74122 max 74122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74122 Ave neighs/atom = 638.983 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53635 -200.65934 -200.65934 -1.1235105 8.3091424 -5.8075462 -5.8721276 -200.65934 0 53700 -200.65935 -200.65935 0.069021806 0.079761772 0.25745218 -0.13014854 -200.65935 0 53800 -200.65935 -200.65935 0.018630547 -0.036412467 0.0091658155 0.083138292 -200.65935 0 53900 -200.65935 -200.65935 0.043868305 0.046969931 0.050096 0.034538982 -200.65935 0 54000 -200.65935 -200.65935 9.5498744e-05 0.0001930908 0.00023385583 -0.00014045039 -200.65935 0 54079 -200.65935 -200.65935 0.00012142816 0.00011158608 0.00012615202 0.00012654639 -200.65935 0 Loop time of 4.67559 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 = -200.659341155 -200.65934784 -200.65934784 Force two-norm initial, final = 0.0476785 9.44132e-07 Force max component initial, final = 0.0336461 5.1243e-07 Final line search alpha, max atom move = 1 5.1243e-07 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.476 | 4.476 | 4.476 | 0.0 | 95.73 Neigh | 0.020022 | 0.020022 | 0.020022 | 0.0 | 0.43 Comm | 0.047841 | 0.047841 | 0.047841 | 0.0 | 1.02 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.00 Modify | 0.00088906 | 0.00088906 | 0.00088906 | 0.0 | 0.02 Other | | 0.1306 | | | 2.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74122 ave 74122 max 74122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74122 Ave neighs/atom = 638.983 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54079 -200.66281 -200.66281 -1.1474591 8.6050988 -6.04695 -6.0005262 -200.66281 0 54100 -200.66281 -200.66281 -0.9871486 -1.0855915 -1.4572723 -0.41858205 -200.66281 0 54200 -200.66281 -200.66281 -0.0014741764 0.06647349 0.10149197 -0.17238799 -200.66281 0 54300 -200.66281 -200.66281 -0.013047656 0.01588846 0.022920342 -0.077951769 -200.66281 0 54400 -200.66281 -200.66281 -0.0072766508 -0.0038132261 -0.0014874509 -0.016529275 -200.66281 0 54500 -200.66281 -200.66281 -0.00096443277 -0.00037530881 -0.0020506983 -0.00046729123 -200.66281 0 54600 -200.66281 -200.66281 -0.0034167293 -0.00433615 -0.0034375517 -0.0024764863 -200.66281 0 54700 -200.66281 -200.66281 -0.00041307602 0.00015908672 -0.0026599468 0.001261632 -200.66281 0 54800 -200.66281 -200.66281 0.00085095191 0.00066029197 0.0011192815 0.00077328227 -200.66281 0 54900 -200.66281 -200.66281 -0.0012857783 -0.003042742 0.0002507663 -0.0010653594 -200.66281 0 55000 -200.66281 -200.66281 2.5778972e-05 -4.57908e-05 0.00013194809 -8.8203749e-06 -200.66281 0 55100 -200.66281 -200.66281 -9.974619e-07 2.1858629e-06 -1.1721699e-05 6.5434506e-06 -200.66281 0 55143 -200.66281 -200.66281 5.5652701e-07 5.6493799e-07 5.2540225e-07 5.7924078e-07 -200.66281 0 Loop time of 11.1562 on 1 procs for 1064 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.662806784 -200.66281384 -200.66281384 Force two-norm initial, final = 0.0492728 1.90922e-08 Force max component initial, final = 0.0348442 4.26627e-09 Final line search alpha, max atom move = 0.5 2.13313e-09 Iterations, force evaluations = 1064 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.414 | 10.414 | 10.414 | 0.0 | 93.35 Neigh | 0.044503 | 0.044503 | 0.044503 | 0.0 | 0.40 Comm | 0.17979 | 0.17979 | 0.17979 | 0.0 | 1.61 Output | 0.00066328 | 0.00066328 | 0.00066328 | 0.0 | 0.01 Modify | 0.0021594 | 0.0021594 | 0.0021594 | 0.0 | 0.02 Other | | 0.5148 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74106 ave 74106 max 74106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74106 Ave neighs/atom = 638.845 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 : 55143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55143 -200.66634 -200.66634 -1.1680195 8.8885016 -6.2827088 -6.1098511 -200.66634 0 55200 -200.66634 -200.66634 0.084041804 0.11970389 0.04053666 0.09188486 -200.66634 0 55300 -200.66634 -200.66634 0.0046501295 0.013220155 -0.0021364809 0.002866714 -200.66634 0 55400 -200.66634 -200.66634 -0.0020908768 0.0034579231 0.013311869 -0.023042423 -200.66634 0 55464 -200.66634 -200.66634 0.0028583087 0.0019376261 0.0040168611 0.0026204389 -200.66634 0 Loop time of 3.37953 on 1 procs for 321 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 = -200.666336695 -200.666344043 -200.666344043 Force two-norm initial, final = 0.0507868 2.17051e-05 Force max component initial, final = 0.0359914 1.62655e-05 Final line search alpha, max atom move = 1 1.62655e-05 Iterations, force evaluations = 321 642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1863 | 3.1863 | 3.1863 | 0.0 | 94.28 Neigh | 0.024167 | 0.024167 | 0.024167 | 0.0 | 0.72 Comm | 0.03492 | 0.03492 | 0.03492 | 0.0 | 1.03 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.01 Modify | 0.00062847 | 0.00062847 | 0.00062847 | 0.0 | 0.02 Other | | 0.1333 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73882 ave 73882 max 73882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73882 Ave neighs/atom = 636.914 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 : 55464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55464 -200.66992 -200.66992 -1.181588 9.1606939 -6.5095374 -6.1959204 -200.66992 0 55500 -200.66993 -200.66993 0.24321741 0.09122447 0.23425657 0.40417119 -200.66993 0 55600 -200.66993 -200.66993 -0.042737456 -0.13531525 0.045630566 -0.038527681 -200.66993 0 55700 -200.66993 -200.66993 0.00031370616 -0.0020982355 0.0070786815 -0.0040393276 -200.66993 0 55800 -200.66993 -200.66993 -0.0014069747 -0.0037950536 -0.00050869025 8.2819705e-05 -200.66993 0 55900 -200.66993 -200.66993 -0.00016993637 -0.0013692095 0.00013921102 0.00072018934 -200.66993 0 56000 -200.66993 -200.66993 -1.8591083e-06 -9.0818259e-06 -2.0688718e-05 2.4193219e-05 -200.66993 0 56003 -200.66993 -200.66993 0.00010361635 -3.3161704e-05 0.00019420567 0.00014980508 -200.66993 0 Loop time of 5.68222 on 1 procs for 539 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.66991903 -200.66992667 -200.66992667 Force two-norm initial, final = 0.0522061 1.00488e-06 Force max component initial, final = 0.0370932 7.86394e-07 Final line search alpha, max atom move = 1 7.86394e-07 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3347 | 5.3347 | 5.3347 | 0.0 | 93.88 Neigh | 0.040271 | 0.040271 | 0.040271 | 0.0 | 0.71 Comm | 0.083333 | 0.083333 | 0.083333 | 0.0 | 1.47 Output | 0.00034285 | 0.00034285 | 0.00034285 | 0.0 | 0.01 Modify | 0.0010791 | 0.0010791 | 0.0010791 | 0.0 | 0.02 Other | | 0.2225 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73898 ave 73898 max 73898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73898 Ave neighs/atom = 637.052 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56003 -200.67354 -200.67354 -1.1967298 9.4152523 -6.7394414 -6.2660002 -200.67354 0 56100 -200.67355 -200.67355 -0.057859416 -0.075731892 -0.037591365 -0.060254991 -200.67355 0 56200 -200.67355 -200.67355 0.019554087 0.027103556 0.053499367 -0.021940661 -200.67355 0 56300 -200.67355 -200.67355 -0.0046189536 -0.019915876 -0.010842992 0.016902007 -200.67355 0 56400 -200.67355 -200.67355 -0.0011192374 -0.00075916994 -0.0014163718 -0.0011821705 -200.67355 0 56500 -200.67355 -200.67355 -4.3011023e-05 0.00023980319 0.0015278264 -0.0018966626 -200.67355 0 56560 -200.67355 -200.67355 0.0013062858 -6.1634725e-05 0.0019957197 0.0019847723 -200.67355 0 Loop time of 5.87201 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 = -200.673541725 -200.673549599 -200.673549599 Force two-norm initial, final = 0.0535517 1.15935e-05 Force max component initial, final = 0.0381236 8.08117e-06 Final line search alpha, max atom move = 1 8.08117e-06 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5423 | 5.5423 | 5.5423 | 0.0 | 94.38 Neigh | 0.03257 | 0.03257 | 0.03257 | 0.0 | 0.55 Comm | 0.084558 | 0.084558 | 0.084558 | 0.0 | 1.44 Output | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 0.00 Modify | 0.0011201 | 0.0011201 | 0.0011201 | 0.0 | 0.02 Other | | 0.2112 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73898 ave 73898 max 73898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73898 Ave neighs/atom = 637.052 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56560 -200.67719 -200.67719 -1.2037065 9.6574829 -6.9587472 -6.3098551 -200.67719 0 56600 -200.6772 -200.6772 0.38538978 0.59064287 -0.15755225 0.72307872 -200.6772 0 56700 -200.6772 -200.6772 0.012190008 -0.027760394 -0.042613264 0.10694368 -200.6772 0 56800 -200.6772 -200.6772 -0.080771578 -0.10868904 -0.085152375 -0.048473321 -200.6772 0 56900 -200.6772 -200.6772 0.05575406 0.081550031 0.069679827 0.016032324 -200.6772 0 57000 -200.6772 -200.6772 -0.0024237847 -0.0028782749 0.0011810165 -0.0055740956 -200.6772 0 57100 -200.6772 -200.6772 -0.00092140521 -0.0010897842 -7.4487542e-05 -0.0015999439 -200.6772 0 57200 -200.6772 -200.6772 -0.00056126963 -0.00060861448 0.0010658995 -0.0021410939 -200.6772 0 57300 -200.6772 -200.6772 1.7718916e-07 -2.6138157e-05 -2.4597182e-05 5.1266907e-05 -200.6772 0 57400 -200.6772 -200.6772 2.1558921e-10 -2.0892275e-09 7.644547e-12 2.7283506e-09 -200.6772 0 57500 -200.6772 -200.6772 2.0783514e-09 -1.0300981e-09 3.0915707e-09 4.1735817e-09 -200.6772 0 57520 -200.6772 -200.6772 -1.0833192e-10 -5.0475403e-10 -9.1213114e-10 1.0918894e-09 -200.6772 0 Loop time of 10.0722 on 1 procs for 960 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.677192139 -200.67720022 -200.67720022 Force two-norm initial, final = 0.054792 7.7993e-12 Force max component initial, final = 0.039104 4.42123e-12 Final line search alpha, max atom move = 1 4.42123e-12 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4602 | 9.4602 | 9.4602 | 0.0 | 93.92 Neigh | 0.024256 | 0.024256 | 0.024256 | 0.0 | 0.24 Comm | 0.19301 | 0.19301 | 0.19301 | 0.0 | 1.92 Output | 0.0005877 | 0.0005877 | 0.0005877 | 0.0 | 0.01 Modify | 0.0019157 | 0.0019157 | 0.0019157 | 0.0 | 0.02 Other | | 0.3922 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73930 ave 73930 max 73930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73930 Ave neighs/atom = 637.328 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57520 -200.68086 -200.68086 -1.2088562 9.8849482 -7.1766001 -6.3349168 -200.68086 0 57600 -200.68086 -200.68086 -0.10529008 -0.16416975 -0.11581052 -0.035889987 -200.68086 0 57700 -200.68087 -200.68087 -0.026587301 -0.024810187 -0.026284042 -0.028667673 -200.68087 0 57800 -200.68087 -200.68087 0.0013322491 0.00500761 -0.01021085 0.0091999873 -200.68087 0 57900 -200.68087 -200.68087 -0.043681888 -0.055642454 -0.029701009 -0.045702202 -200.68087 0 58000 -200.68087 -200.68087 -0.0012027568 -0.0015438259 -0.00030907136 -0.0017553732 -200.68087 0 58100 -200.68087 -200.68087 0.00058946665 0.0018868247 -0.0001699482 5.1523438e-05 -200.68087 0 58200 -200.68087 -200.68087 5.5122916e-06 4.8030045e-06 -1.0880768e-05 2.2614639e-05 -200.68087 0 58232 -200.68087 -200.68087 -9.593376e-09 -2.0301217e-08 -4.0328544e-08 3.1849633e-08 -200.68087 0 Loop time of 7.47374 on 1 procs for 712 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.680857244 -200.680865477 -200.680865477 Force two-norm initial, final = 0.0559542 4.16637e-08 Force max component initial, final = 0.0400246 7.91458e-09 Final line search alpha, max atom move = 0.5 3.95729e-09 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0147 | 7.0147 | 7.0147 | 0.0 | 93.86 Neigh | 0.036365 | 0.036365 | 0.036365 | 0.0 | 0.49 Comm | 0.11777 | 0.11777 | 0.11777 | 0.0 | 1.58 Output | 0.00039887 | 0.00039887 | 0.00039887 | 0.0 | 0.01 Modify | 0.0014212 | 0.0014212 | 0.0014212 | 0.0 | 0.02 Other | | 0.3031 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73930 ave 73930 max 73930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73930 Ave neighs/atom = 637.328 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58232 -200.68452 -200.68452 -1.2082244 10.096882 -7.3869075 -6.3346475 -200.68452 0 58300 -200.68453 -200.68453 0.081636425 -0.22189404 0.4760151 -0.0092117848 -200.68453 0 58400 -200.68453 -200.68453 0.11231988 0.19592829 0.14918326 -0.008151899 -200.68453 0 58500 -200.68453 -200.68453 0.034455471 0.010336362 0.043626949 0.049403101 -200.68453 0 58600 -200.68453 -200.68453 -0.008275433 -0.004120863 -0.011364083 -0.009341353 -200.68453 0 58695 -200.68453 -200.68453 -0.0022529913 -0.0014388756 -0.012517926 0.0071978275 -200.68453 0 Loop time of 4.88054 on 1 procs for 463 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.684523531 -200.684531878 -200.684531878 Force two-norm initial, final = 0.0570124 6.33697e-05 Force max component initial, final = 0.0408823 5.06869e-05 Final line search alpha, max atom move = 1 5.06869e-05 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5866 | 4.5866 | 4.5866 | 0.0 | 93.98 Neigh | 0.03262 | 0.03262 | 0.03262 | 0.0 | 0.67 Comm | 0.099361 | 0.099361 | 0.099361 | 0.0 | 2.04 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.01 Modify | 0.00092411 | 0.00092411 | 0.00092411 | 0.0 | 0.02 Other | | 0.1608 | | | 3.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73978 ave 73978 max 73978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73978 Ave neighs/atom = 637.741 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 : 58695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58695 -200.68818 -200.68818 -1.2052529 10.291307 -7.6038752 -6.3031907 -200.68818 0 58700 -200.68818 -200.68818 0.92807669 -6.3432426 2.7678091 6.3596636 -200.68818 0 58800 -200.68819 -200.68819 0.028948605 0.038621193 0.048626874 -0.00040225135 -200.68819 0 58900 -200.68819 -200.68819 0.032666671 0.013083097 0.030336352 0.054580565 -200.68819 0 59000 -200.68819 -200.68819 -0.033950124 -0.034063149 -0.037568276 -0.030218945 -200.68819 0 59100 -200.68819 -200.68819 -0.0040162449 -0.00050595228 -0.0072309163 -0.0043118661 -200.68819 0 59200 -200.68819 -200.68819 0.016226771 0.0084769967 0.02807127 0.012132047 -200.68819 0 59300 -200.68819 -200.68819 0.00013872663 9.4026432e-05 -2.2163594e-05 0.00034431704 -200.68819 0 59400 -200.68819 -200.68819 -2.6719413e-06 9.8909971e-06 -2.3020085e-05 5.113264e-06 -200.68819 0 59500 -200.68819 -200.68819 -2.8521201e-05 -0.00025271837 4.8581318e-05 0.00011857345 -200.68819 0 59600 -200.68819 -200.68819 0.0004681763 0.00067655923 0.00040652553 0.00032144416 -200.68819 0 59700 -200.68819 -200.68819 -8.1886348e-05 -5.8100531e-05 -0.00013542459 -5.2133919e-05 -200.68819 0 59759 -200.68819 -200.68819 1.3617913e-05 1.3780225e-05 1.4215276e-05 1.2858239e-05 -200.68819 0 Loop time of 11.193 on 1 procs for 1064 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.688177113 -200.68818575 -200.68818575 Force two-norm initial, final = 0.0579823 4.58241e-07 Force max component initial, final = 0.0416692 1.20547e-07 Final line search alpha, max atom move = 0.5 6.02735e-08 Iterations, force evaluations = 1064 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.512 | 10.512 | 10.512 | 0.0 | 93.92 Neigh | 0.024118 | 0.024118 | 0.024118 | 0.0 | 0.22 Comm | 0.14689 | 0.14689 | 0.14689 | 0.0 | 1.31 Output | 0.00061679 | 0.00061679 | 0.00061679 | 0.0 | 0.01 Modify | 0.018471 | 0.018471 | 0.018471 | 0.0 | 0.17 Other | | 0.4906 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73978 ave 73978 max 73978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73978 Ave neighs/atom = 637.741 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59759 -200.6918 -200.6918 -1.1932214 10.472222 -7.7897243 -6.2621617 -200.6918 0 59800 -200.69181 -200.69181 -0.021199247 0.029132601 -0.0023468339 -0.090383509 -200.69181 0 59900 -200.69181 -200.69181 -0.085020483 -0.056374763 -0.12899624 -0.069690449 -200.69181 0 60000 -200.69181 -200.69181 0.063659144 0.026471746 0.065400291 0.099105395 -200.69181 0 60100 -200.69181 -200.69181 0.022969651 0.050978484 0.10468589 -0.086755423 -200.69181 0 60200 -200.69181 -200.69181 0.010932638 0.0013657685 0.067156177 -0.03572403 -200.69181 0 60300 -200.69181 -200.69181 -0.007800972 -0.01031281 -0.0022256439 -0.010864462 -200.69181 0 60328 -200.69181 -200.69181 0.0025626547 0.0033787562 0.0042735481 3.5659746e-05 -200.69181 0 Loop time of 5.96334 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 = -200.691804388 -200.691812794 -200.691812794 Force two-norm initial, final = 0.0588357 2.50249e-05 Force max component initial, final = 0.0424017 1.73041e-05 Final line search alpha, max atom move = 1 1.73041e-05 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6216 | 5.6216 | 5.6216 | 0.0 | 94.27 Neigh | 0.02435 | 0.02435 | 0.02435 | 0.0 | 0.41 Comm | 0.085507 | 0.085507 | 0.085507 | 0.0 | 1.43 Output | 0.00033498 | 0.00033498 | 0.00033498 | 0.0 | 0.01 Modify | 0.0010917 | 0.0010917 | 0.0010917 | 0.0 | 0.02 Other | | 0.2305 | | | 3.87 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: 73978 ave 73978 max 73978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73978 Ave neighs/atom = 637.741 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60328 -200.69539 -200.69539 -1.236354 10.472534 -7.9871747 -6.194421 -200.69539 0 60400 -200.6954 -200.6954 0.019266597 -0.019293952 0.0065287336 0.070565008 -200.6954 0 60500 -200.6954 -200.6954 -0.037613011 -0.036994172 -0.010208211 -0.06563665 -200.6954 0 60600 -200.6954 -200.6954 -0.021321656 -0.021287674 -0.023782481 -0.018894813 -200.6954 0 60700 -200.6954 -200.6954 0.0042556798 0.00025388265 0.0017949305 0.010718226 -200.6954 0 60800 -200.6954 -200.6954 0.00039080337 0.00031068376 0.00020023352 0.00066149282 -200.6954 0 60900 -200.6954 -200.6954 7.1701677e-05 0.00011388684 8.3388405e-05 1.7829784e-05 -200.6954 0 61000 -200.6954 -200.6954 1.7848838e-06 4.8006233e-06 4.266579e-06 -3.7125508e-06 -200.6954 0 61001 -200.6954 -200.6954 -1.0022309e-05 -5.7384059e-06 -8.4210771e-06 -1.5907443e-05 -200.6954 0 Loop time of 7.05197 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 = -200.695390446 -200.695398801 -200.695398801 Force two-norm initial, final = 0.0591474 7.69428e-08 Force max component initial, final = 0.0424026 6.44091e-08 Final line search alpha, max atom move = 1 6.44091e-08 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6577 | 6.6577 | 6.6577 | 0.0 | 94.41 Neigh | 0.0201 | 0.0201 | 0.0201 | 0.0 | 0.29 Comm | 0.11304 | 0.11304 | 0.11304 | 0.0 | 1.60 Output | 0.00042415 | 0.00042415 | 0.00042415 | 0.0 | 0.01 Modify | 0.0013411 | 0.0013411 | 0.0013411 | 0.0 | 0.02 Other | | 0.2593 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74202 ave 74202 max 74202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74202 Ave neighs/atom = 639.672 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61001 -200.69892 -200.69892 -1.2213947 10.690666 -8.2071106 -6.1477397 -200.69892 0 61100 -200.69893 -200.69893 0.36134747 0.1725298 0.53439325 0.37711934 -200.69893 0 61200 -200.69893 -200.69893 -0.024667447 -0.041546585 -0.023490293 -0.008965463 -200.69893 0 61300 -200.69893 -200.69893 0.027111632 0.050381114 0.040108636 -0.0091548551 -200.69893 0 61338 -200.69893 -200.69893 -0.00376331 0.00043669119 0.00057259036 -0.012299211 -200.69893 0 Loop time of 3.55497 on 1 procs for 337 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.698921806 -200.698930097 -200.698930097 Force two-norm initial, final = 0.0601839 5.26083e-05 Force max component initial, final = 0.0432853 4.97989e-05 Final line search alpha, max atom move = 1 4.97989e-05 Iterations, force evaluations = 337 674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3062 | 3.3062 | 3.3062 | 0.0 | 93.00 Neigh | 0.036413 | 0.036413 | 0.036413 | 0.0 | 1.02 Comm | 0.045018 | 0.045018 | 0.045018 | 0.0 | 1.27 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.00 Modify | 0.00067472 | 0.00067472 | 0.00067472 | 0.0 | 0.02 Other | | 0.1665 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74218 ave 74218 max 74218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74218 Ave neighs/atom = 639.81 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61338 -200.70238 -200.70238 -1.140759 10.900636 -8.346788 -5.9761246 -200.70238 0 61400 -200.70239 -200.70239 0.0114522 0.01471161 0.066474633 -0.046829643 -200.70239 0 61500 -200.70239 -200.70239 0.011622053 -0.0024001203 -0.015852567 0.053118848 -200.70239 0 61600 -200.70239 -200.70239 -0.0062875479 -0.014817573 -0.01730683 0.01326176 -200.70239 0 61700 -200.70239 -200.70239 0.0047974292 0.006429036 0.0078030644 0.00016018736 -200.70239 0 61800 -200.70239 -200.70239 -0.003880303 -0.0040814492 -0.0075452487 -1.4211107e-05 -200.70239 0 61810 -200.70239 -200.70239 -0.00037960948 0.00078543133 -0.00030310621 -0.0016211536 -200.70239 0 Loop time of 4.96759 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 = -200.702381019 -200.702389422 -200.702389422 Force two-norm initial, final = 0.0608205 9.10672e-06 Force max component initial, final = 0.044135 6.56395e-06 Final line search alpha, max atom move = 1 6.56395e-06 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6832 | 4.6832 | 4.6832 | 0.0 | 94.27 Neigh | 0.024242 | 0.024242 | 0.024242 | 0.0 | 0.49 Comm | 0.059049 | 0.059049 | 0.059049 | 0.0 | 1.19 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.01 Modify | 0.00094533 | 0.00094533 | 0.00094533 | 0.0 | 0.02 Other | | 0.1999 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74202 ave 74202 max 74202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74202 Ave neighs/atom = 639.672 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61810 -200.70575 -200.70575 -1.1675752 10.844851 -8.5283129 -5.8192636 -200.70575 0 61900 -200.70576 -200.70576 -0.008388476 0.028621556 0.032047051 -0.085834036 -200.70576 0 62000 -200.70576 -200.70576 0.062521645 0.025999516 0.048871386 0.11269403 -200.70576 0 62100 -200.70576 -200.70576 -0.012330668 0.014900208 0.041133245 -0.093025457 -200.70576 0 62200 -200.70576 -200.70576 0.0071165243 0.0378735 0.015485515 -0.032009443 -200.70576 0 62300 -200.70576 -200.70576 0.0022525201 0.0022907439 0.001325477 0.0031413393 -200.70576 0 62400 -200.70576 -200.70576 0.0036378585 0.0015590127 0.0020221205 0.0073324423 -200.70576 0 62500 -200.70576 -200.70576 0.00080401126 -0.0009563744 0.0014968547 0.0018715535 -200.70576 0 62566 -200.70576 -200.70576 -5.71624e-06 -0.00019842353 7.1582976e-05 0.00010969183 -200.70576 0 Loop time of 7.93042 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 = -200.705753297 -200.705761171 -200.705761171 Force two-norm initial, final = 0.0608116 1.59506e-06 Force max component initial, final = 0.0439092 8.03326e-07 Final line search alpha, max atom move = 1 8.03326e-07 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4842 | 7.4842 | 7.4842 | 0.0 | 94.37 Neigh | 0.024219 | 0.024219 | 0.024219 | 0.0 | 0.31 Comm | 0.13791 | 0.13791 | 0.13791 | 0.0 | 1.74 Output | 0.00044584 | 0.00044584 | 0.00044584 | 0.0 | 0.01 Modify | 0.0014837 | 0.0014837 | 0.0014837 | 0.0 | 0.02 Other | | 0.2822 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74202 ave 74202 max 74202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74202 Ave neighs/atom = 639.672 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 : 62566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62566 -200.70902 -200.70902 -0.95425521 11.246696 -8.6820363 -5.4274254 -200.70902 0 62600 -200.70903 -200.70903 0.0018655502 0.16926913 -0.19345614 0.029783661 -200.70903 0 62700 -200.70903 -200.70903 0.052911474 0.041319471 0.057051125 0.060363827 -200.70903 0 62800 -200.70903 -200.70903 0.01050932 0.02569161 0.044749434 -0.038913084 -200.70903 0 62900 -200.70903 -200.70903 -0.030157553 -0.042383169 -0.049541647 0.0014521571 -200.70903 0 63000 -200.70903 -200.70903 -0.0031123011 -0.010183227 -0.001006925 0.0018532489 -200.70903 0 63100 -200.70903 -200.70903 -0.00048028333 -0.00020090009 -0.0014054363 0.0001654864 -200.70903 0 63200 -200.70903 -200.70903 -0.00035268532 -0.00080337083 -0.00028579961 3.1114463e-05 -200.70903 0 63300 -200.70903 -200.70903 0.00018918379 -0.00016658998 0.00078668356 -5.2542206e-05 -200.70903 0 63400 -200.70903 -200.70903 -1.2866902e-05 -0.0001146429 2.8160106e-05 4.7882084e-05 -200.70903 0 63500 -200.70903 -200.70903 3.2866089e-06 7.8726844e-07 4.4380212e-06 4.6345369e-06 -200.70903 0 63524 -200.70903 -200.70903 7.1514485e-07 1.3442851e-06 -2.2723606e-06 3.07351e-06 -200.70903 0 Loop time of 10.0059 on 1 procs for 958 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.709022396 -200.709029985 -200.709029985 Force two-norm initial, final = 0.0617508 2.12994e-08 Force max component initial, final = 0.0455357 1.24442e-08 Final line search alpha, max atom move = 1 1.24442e-08 Iterations, force evaluations = 958 1915 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4343 | 9.4343 | 9.4343 | 0.0 | 94.29 Neigh | 0.0080059 | 0.0080059 | 0.0080059 | 0.0 | 0.08 Comm | 0.19929 | 0.19929 | 0.19929 | 0.0 | 1.99 Output | 0.00055361 | 0.00055361 | 0.00055361 | 0.0 | 0.01 Modify | 0.0019114 | 0.0019114 | 0.0019114 | 0.0 | 0.02 Other | | 0.3619 | | | 3.62 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: 74162 ave 74162 max 74162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74162 Ave neighs/atom = 639.328 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 : 63524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63524 -200.71217 -200.71217 -1.034056 11.159938 -8.8374338 -5.4246726 -200.71217 0 63600 -200.71218 -200.71218 -0.21014288 0.010938336 -0.27876195 -0.36260503 -200.71218 0 63700 -200.71218 -200.71218 -0.0037571636 -0.0064981965 -0.0011845294 -0.0035887648 -200.71218 0 63800 -200.71218 -200.71218 -0.011971189 -0.0047807837 -0.018364502 -0.01276828 -200.71218 0 63852 -200.71218 -200.71218 -0.0014164202 0.00040968399 -0.002710868 -0.0019480764 -200.71218 0 Loop time of 3.44833 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 = -200.712172097 -200.712179453 -200.712179453 Force two-norm initial, final = 0.0618383 1.45375e-05 Force max component initial, final = 0.0451841 1.09762e-05 Final line search alpha, max atom move = 1 1.09762e-05 Iterations, force evaluations = 328 656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2256 | 3.2256 | 3.2256 | 0.0 | 93.54 Neigh | 0.0286 | 0.0286 | 0.0286 | 0.0 | 0.83 Comm | 0.044306 | 0.044306 | 0.044306 | 0.0 | 1.28 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.0088425 | 0.0088425 | 0.0088425 | 0.0 | 0.26 Other | | 0.1408 | | | 4.08 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: 74146 ave 74146 max 74146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74146 Ave neighs/atom = 639.19 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 : 63852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63852 -200.71519 -200.71519 -0.9897548 11.208631 -8.9876466 -5.1902486 -200.71519 0 63900 -200.71519 -200.71519 -0.085586935 -0.0896481 -0.25854316 0.091430453 -200.71519 0 64000 -200.71519 -200.71519 -0.086009455 -0.042914955 -0.09734675 -0.11776666 -200.71519 0 64100 -200.71519 -200.71519 -0.054984234 -0.069609017 -0.051472678 -0.043871007 -200.71519 0 64200 -200.71519 -200.71519 0.038629767 0.071066238 0.048545357 -0.0037222948 -200.71519 0 64300 -200.71519 -200.71519 -0.00082788773 0.017505218 -0.0015469025 -0.018441979 -200.71519 0 64400 -200.71519 -200.71519 -0.00044486421 -0.010038287 0.00085303166 0.007850663 -200.71519 0 64500 -200.71519 -200.71519 0.0074411532 0.0050368943 0.0073869437 0.0098996216 -200.71519 0 64600 -200.71519 -200.71519 0.00013156826 0.00015562599 0.00011342587 0.00012565291 -200.71519 0 64655 -200.71519 -200.71519 8.4058625e-08 2.2129091e-07 1.2058659e-07 -8.9701627e-08 -200.71519 0 Loop time of 8.36629 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 = linesearch alpha is zero Energy initial, next-to-last, final = -200.715185321 -200.715192333 -200.715192333 Force two-norm initial, final = 0.0619938 1.24898e-08 Force max component initial, final = 0.0453809 2.83625e-09 Final line search alpha, max atom move = 0.5 1.41813e-09 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8733 | 7.8733 | 7.8733 | 0.0 | 94.11 Neigh | 0.008188 | 0.008188 | 0.008188 | 0.0 | 0.10 Comm | 0.12613 | 0.12613 | 0.12613 | 0.0 | 1.51 Output | 0.0004971 | 0.0004971 | 0.0004971 | 0.0 | 0.01 Modify | 0.0016057 | 0.0016057 | 0.0016057 | 0.0 | 0.02 Other | | 0.3566 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74146 ave 74146 max 74146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74146 Ave neighs/atom = 639.19 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64655 -200.71805 -200.71805 -0.93725243 11.235947 -9.1239947 -4.9237093 -200.71805 0 64700 -200.71805 -200.71805 -0.03333234 0.062092842 0.014048254 -0.17613812 -200.71805 0 64800 -200.71805 -200.71805 0.031016638 0.12915071 -0.0040945087 -0.032006289 -200.71805 0 64900 -200.71805 -200.71805 -0.0092993394 -0.012299323 -0.0068608005 -0.0087378952 -200.71805 0 64973 -200.71805 -200.71805 0.0038183419 0.010244507 -0.0015194998 0.0027300184 -200.71805 0 Loop time of 3.31148 on 1 procs for 318 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.718045447 -200.718052089 -200.718052089 Force two-norm initial, final = 0.0620304 4.3535e-05 Force max component initial, final = 0.0454911 4.14738e-05 Final line search alpha, max atom move = 1 4.14738e-05 Iterations, force evaluations = 318 636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0749 | 3.0749 | 3.0749 | 0.0 | 92.86 Neigh | 0.0080242 | 0.0080242 | 0.0080242 | 0.0 | 0.24 Comm | 0.08292 | 0.08292 | 0.08292 | 0.0 | 2.50 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.00065732 | 0.00065732 | 0.00065732 | 0.0 | 0.02 Other | | 0.1448 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74122 ave 74122 max 74122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74122 Ave neighs/atom = 638.983 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 : 64973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64973 -200.72074 -200.72074 -0.87696181 11.253022 -9.2558768 -4.6280312 -200.72074 0 65000 -200.72074 -200.72074 -0.060686136 -0.065394313 -0.071006661 -0.045657433 -200.72074 0 65100 -200.72074 -200.72074 -0.0033507892 -0.0016754953 -0.00044428266 -0.0079325897 -200.72074 0 65200 -200.72074 -200.72074 -0.0098129814 -0.016070798 -0.013448743 8.0596331e-05 -200.72074 0 65300 -200.72074 -200.72074 -1.773912e-05 0.00023388427 -0.00023738712 -4.9714507e-05 -200.72074 0 65355 -200.72074 -200.72074 4.1921324e-05 4.2011416e-05 4.1131858e-05 4.2620698e-05 -200.72074 0 Loop time of 4.00309 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 = -200.720735853 -200.720742099 -200.720742099 Force two-norm initial, final = 0.0620131 3.60919e-07 Force max component initial, final = 0.0455599 1.7256e-07 Final line search alpha, max atom move = 1 1.7256e-07 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7535 | 3.7535 | 3.7535 | 0.0 | 93.77 Neigh | 0.020235 | 0.020235 | 0.020235 | 0.0 | 0.51 Comm | 0.065661 | 0.065661 | 0.065661 | 0.0 | 1.64 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.01 Modify | 0.00075436 | 0.00075436 | 0.00075436 | 0.0 | 0.02 Other | | 0.1627 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74146 ave 74146 max 74146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74146 Ave neighs/atom = 639.19 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 : 65355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65355 -200.72324 -200.72324 -0.81888027 11.228472 -9.3757466 -4.3093661 -200.72324 0 65400 -200.72325 -200.72325 0.21114226 0.55342545 -0.015805505 0.095806838 -200.72325 0 65500 -200.72325 -200.72325 -0.00075791522 -0.0046489994 0.00065960405 0.0017156497 -200.72325 0 65599 -200.72325 -200.72325 0.00067521264 0.003134553 0.0028904353 -0.0039993504 -200.72325 0 Loop time of 2.57181 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 = -200.723239888 -200.723245703 -200.723245703 Force two-norm initial, final = 0.0618431 2.39247e-05 Force max component initial, final = 0.0454601 1.61921e-05 Final line search alpha, max atom move = 1 1.61921e-05 Iterations, force evaluations = 244 488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4323 | 2.4323 | 2.4323 | 0.0 | 94.58 Neigh | 0.012257 | 0.012257 | 0.012257 | 0.0 | 0.48 Comm | 0.05102 | 0.05102 | 0.05102 | 0.0 | 1.98 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.00 Modify | 0.00047088 | 0.00047088 | 0.00047088 | 0.0 | 0.02 Other | | 0.07562 | | | 2.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74130 ave 74130 max 74130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74130 Ave neighs/atom = 639.052 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 : 65599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65599 -200.72554 -200.72554 -0.75100855 11.1957 -9.4850954 -3.9636301 -200.72554 0 65600 -200.72554 -200.72554 0.89781398 0.93781568 -0.15286784 1.9084941 -200.72554 0 65700 -200.72555 -200.72555 -0.075146501 -0.11869773 0.0023718746 -0.10911365 -200.72555 0 65800 -200.72555 -200.72555 -0.017258014 -0.036057348 -0.022720345 0.0070036495 -200.72555 0 65900 -200.72555 -200.72555 0.0017871367 -0.00021822691 0.0021022633 0.0034773739 -200.72555 0 66000 -200.72555 -200.72555 -4.9264716e-05 -3.5603452e-05 2.2009721e-05 -0.00013420042 -200.72555 0 66100 -200.72555 -200.72555 -1.4043088e-07 -1.5499968e-05 1.5901334e-05 -8.2265852e-07 -200.72555 0 66200 -200.72555 -200.72555 -2.1468789e-06 -5.2288203e-05 1.6668052e-05 2.9179514e-05 -200.72555 0 66300 -200.72555 -200.72555 -1.2909794e-07 -6.4919987e-06 3.0898243e-06 3.0148806e-06 -200.72555 0 66400 -200.72555 -200.72555 1.924298e-08 2.8398151e-08 2.9708918e-08 -3.7812809e-10 -200.72555 0 66500 -200.72555 -200.72555 -2.362727e-10 -1.5775224e-10 -4.4568186e-10 -1.0538402e-10 -200.72555 0 66522 -200.72555 -200.72555 1.1625855e-10 3.8214925e-11 -5.7124065e-10 8.8180139e-10 -200.72555 0 Loop time of 9.6073 on 1 procs for 923 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.725540882 -200.725546264 -200.725546264 Force two-norm initial, final = 0.0616239 4.45755e-12 Force max component initial, final = 0.0453271 3.57012e-12 Final line search alpha, max atom move = 1 3.57012e-12 Iterations, force evaluations = 923 1845 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1432 | 9.1432 | 9.1432 | 0.0 | 95.17 Neigh | 0.0040143 | 0.0040143 | 0.0040143 | 0.0 | 0.04 Comm | 0.11353 | 0.11353 | 0.11353 | 0.0 | 1.18 Output | 0.00053692 | 0.00053692 | 0.00053692 | 0.0 | 0.01 Modify | 0.0018518 | 0.0018518 | 0.0018518 | 0.0 | 0.02 Other | | 0.3442 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74322 ave 74322 max 74322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74322 Ave neighs/atom = 640.707 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 : 66522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66522 -200.72762 -200.72762 -0.85976937 10.882564 -9.7064951 -3.7553769 -200.72762 0 66600 -200.72763 -200.72763 0.010105843 0.022435357 0.030769393 -0.022887221 -200.72763 0 66700 -200.72763 -200.72763 -0.012181403 -0.021165129 -0.031641909 0.016262828 -200.72763 0 66800 -200.72763 -200.72763 -0.019206449 -0.058757858 -0.045143726 0.046282237 -200.72763 0 66900 -200.72763 -200.72763 0.018675255 0.022968105 0.015179692 0.01787797 -200.72763 0 67000 -200.72763 -200.72763 0.00023416099 0.00040824715 0.00033053199 -3.6296158e-05 -200.72763 0 67100 -200.72763 -200.72763 -1.6285275e-05 0.00016598022 -5.254387e-05 -0.00016229218 -200.72763 0 67200 -200.72763 -200.72763 -8.8355107e-06 -5.7953943e-06 -6.6761426e-06 -1.4034995e-05 -200.72763 0 67300 -200.72763 -200.72763 1.9366262e-07 2.082995e-07 1.6532796e-07 2.0736041e-07 -200.72763 0 67400 -200.72763 -200.72763 -1.078605e-07 -5.8770276e-08 -2.9852663e-07 3.3715422e-08 -200.72763 0 67487 -200.72763 -200.72763 4.5844701e-09 3.1323896e-09 8.7039943e-09 1.9170265e-09 -200.72763 0 Loop time of 10.0947 on 1 procs for 965 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.727623885 -200.727628882 -200.727628882 Force two-norm initial, final = 0.0610385 6.7211e-11 Force max component initial, final = 0.0440591 3.52408e-11 Final line search alpha, max atom move = 1 3.52408e-11 Iterations, force evaluations = 965 1929 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5313 | 9.5313 | 9.5313 | 0.0 | 94.42 Neigh | 0.0039699 | 0.0039699 | 0.0039699 | 0.0 | 0.04 Comm | 0.19234 | 0.19234 | 0.19234 | 0.0 | 1.91 Output | 0.0005219 | 0.0005219 | 0.0005219 | 0.0 | 0.01 Modify | 0.001919 | 0.001919 | 0.001919 | 0.0 | 0.02 Other | | 0.3647 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74354 ave 74354 max 74354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74354 Ave neighs/atom = 640.983 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67487 -200.72947 -200.72947 -0.72318907 10.821856 -9.7624707 -3.2289523 -200.72947 0 67500 -200.72948 -200.72948 -0.061299576 -0.33909289 0.044033801 0.11116036 -200.72948 0 67600 -200.72948 -200.72948 -0.0052684132 0.088263924 -0.078955696 -0.025113468 -200.72948 0 67700 -200.72948 -200.72948 0.013837734 0.025512684 0.011585276 0.0044152418 -200.72948 0 67800 -200.72948 -200.72948 0.011474854 0.015491011 0.0027569844 0.016176566 -200.72948 0 67900 -200.72948 -200.72948 0.0010012385 -0.00013479786 0.0027663659 0.00037214739 -200.72948 0 68000 -200.72948 -200.72948 0.001863921 -0.0026676864 0.0039480585 0.0043113909 -200.72948 0 68100 -200.72948 -200.72948 0.00079806965 0.00087235694 0.0028119728 -0.0012901208 -200.72948 0 68200 -200.72948 -200.72948 1.4664611e-05 -7.9693661e-05 -0.00012366856 0.00024735606 -200.72948 0 68300 -200.72948 -200.72948 -5.4697779e-05 -4.2684805e-05 -4.7106478e-05 -7.4302053e-05 -200.72948 0 68396 -200.72948 -200.72948 3.0186342e-08 -2.2094128e-07 -3.819075e-07 6.9340781e-07 -200.72948 0 Loop time of 9.51508 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 = linesearch alpha is zero Energy initial, next-to-last, final = -200.729471884 -200.72947637 -200.72947637 Force two-norm initial, final = 0.0604962 3.78621e-08 Force max component initial, final = 0.043813 1.12393e-08 Final line search alpha, max atom move = 0.5 5.61966e-09 Iterations, force evaluations = 909 1817 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9875 | 8.9875 | 8.9875 | 0.0 | 94.45 Neigh | 0.0040529 | 0.0040529 | 0.0040529 | 0.0 | 0.04 Comm | 0.16254 | 0.16254 | 0.16254 | 0.0 | 1.71 Output | 0.0005219 | 0.0005219 | 0.0005219 | 0.0 | 0.01 Modify | 0.0018337 | 0.0018337 | 0.0018337 | 0.0 | 0.02 Other | | 0.3587 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74322 ave 74322 max 74322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74322 Ave neighs/atom = 640.707 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 : 68396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68396 -200.73107 -200.73107 -0.52188863 10.949321 -9.7703671 -2.74462 -200.73107 0 68400 -200.73107 -200.73107 0.32208263 -2.0887132 0.80317161 2.2517895 -200.73107 0 68500 -200.73107 -200.73107 0.01257784 -0.023694292 -0.030957026 0.092384837 -200.73107 0 68600 -200.73107 -200.73107 0.025932165 0.0080177201 0.017010053 0.052768723 -200.73107 0 68700 -200.73107 -200.73107 -0.027400797 -0.023371617 0.002980207 -0.061810982 -200.73107 0 68800 -200.73107 -200.73107 0.0075992482 0.0007266744 0.0132805 0.0087905704 -200.73107 0 68900 -200.73107 -200.73107 0.0016151689 -0.0026087926 0.0025839497 0.0048703497 -200.73107 0 69000 -200.73107 -200.73107 0.00014162973 -0.00094651521 -0.00072667812 0.0020980825 -200.73107 0 69100 -200.73107 -200.73107 -0.00025055411 -5.5168947e-05 0.0010894078 -0.0017859012 -200.73107 0 69200 -200.73107 -200.73107 6.6647634e-07 1.0504231e-06 -2.1054852e-07 1.1595545e-06 -200.73107 0 69256 -200.73107 -200.73107 -1.8871173e-08 1.266864e-07 1.8759037e-07 -3.708903e-07 -200.73107 0 Loop time of 9.00307 on 1 procs for 860 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.731068653 -200.731072747 -200.731072747 Force two-norm initial, final = 0.0604866 1.76725e-09 Force max component initial, final = 0.0443288 1.50158e-09 Final line search alpha, max atom move = 1 1.50158e-09 Iterations, force evaluations = 860 1719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4452 | 8.4452 | 8.4452 | 0.0 | 93.80 Neigh | 0.012233 | 0.012233 | 0.012233 | 0.0 | 0.14 Comm | 0.15744 | 0.15744 | 0.15744 | 0.0 | 1.75 Output | 0.00051475 | 0.00051475 | 0.00051475 | 0.0 | 0.01 Modify | 0.0098996 | 0.0098996 | 0.0098996 | 0.0 | 0.11 Other | | 0.3778 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74322 ave 74322 max 74322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74322 Ave neighs/atom = 640.707 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 : 69256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69256 -200.7324 -200.7324 -0.43369154 10.825756 -9.843574 -2.2832565 -200.7324 0 69300 -200.7324 -200.7324 0.19751141 0.067993795 0.26389541 0.26064502 -200.7324 0 69400 -200.7324 -200.7324 0.060588759 0.082665101 0.016551309 0.082549868 -200.7324 0 69457 -200.7324 -200.7324 -0.0016312303 -0.0044266207 -0.0026488793 0.0021818091 -200.7324 0 Loop time of 2.10882 on 1 procs for 201 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.732397314 -200.732401024 -200.732401024 Force two-norm initial, final = 0.0599876 3.13772e-05 Force max component initial, final = 0.0438284 1.792e-05 Final line search alpha, max atom move = 1 1.792e-05 Iterations, force evaluations = 201 402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.011 | 2.011 | 2.011 | 0.0 | 95.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029494 | 0.029494 | 0.029494 | 0.0 | 1.40 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00041914 | 0.00041914 | 0.00041914 | 0.0 | 0.02 Other | | 0.06782 | | | 3.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74322 ave 74322 max 74322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74322 Ave neighs/atom = 640.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69457 -200.73344 -200.73344 -0.34210073 10.675725 -9.9092271 -1.7927997 -200.73344 0 69500 -200.73345 -200.73345 -0.11522668 -0.025134533 -0.21633859 -0.10420692 -200.73345 0 69600 -200.73345 -200.73345 -0.0058299806 0.001346586 -0.047033507 0.028196979 -200.73345 0 69700 -200.73345 -200.73345 -0.01862634 -0.067379208 0.017534004 -0.0060338137 -200.73345 0 69800 -200.73345 -200.73345 -0.027991632 -0.043078774 -0.044178508 0.0032823861 -200.73345 0 69900 -200.73345 -200.73345 0.0023995873 0.0021062897 0.0059069389 -0.00081446687 -200.73345 0 70000 -200.73345 -200.73345 0.0031834351 0.0019051639 0.0045624043 0.0030827371 -200.73345 0 70100 -200.73345 -200.73345 0.0052953286 0.0082534519 0.0034384687 0.004194065 -200.73345 0 70200 -200.73345 -200.73345 -0.0010650473 -0.0013867298 -0.00126184 -0.00054657196 -200.73345 0 70300 -200.73345 -200.73345 -8.0438003e-09 -4.3565195e-08 -2.9040129e-09 2.2337807e-08 -200.73345 0 70400 -200.73345 -200.73345 4.2750074e-10 -5.371492e-09 3.7502074e-09 2.9037868e-09 -200.73345 0 70478 -200.73345 -200.73345 -9.8446835e-10 8.7131105e-10 2.2925552e-09 -6.1172713e-09 -200.73345 0 Loop time of 10.661 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 = -200.73344225 -200.73344564 -200.73344564 Force two-norm initial, final = 0.0594376 2.6906e-11 Force max component initial, final = 0.0432208 2.4766e-11 Final line search alpha, max atom move = 1 2.4766e-11 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.089 | 10.089 | 10.089 | 0.0 | 94.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16114 | 0.16114 | 0.16114 | 0.0 | 1.51 Output | 0.00058794 | 0.00058794 | 0.00058794 | 0.0 | 0.01 Modify | 0.0019827 | 0.0019827 | 0.0019827 | 0.0 | 0.02 Other | | 0.4085 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74330 ave 74330 max 74330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74330 Ave neighs/atom = 640.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70478 -200.73419 -200.73419 -0.24236692 10.512546 -9.959181 -1.2804653 -200.73419 0 70500 -200.73419 -200.73419 -0.0043439133 0.0021046706 0.014248833 -0.029385243 -200.73419 0 70600 -200.73419 -200.73419 -0.022811076 0.0025097574 -0.04875927 -0.022183715 -200.73419 0 70700 -200.73419 -200.73419 -0.017749505 -0.017242437 -0.0039574411 -0.032048638 -200.73419 0 70800 -200.73419 -200.73419 -0.0074458815 -0.016852269 -0.018695553 0.013210177 -200.73419 0 70900 -200.73419 -200.73419 0.00010727365 -0.0010605058 0.00020750077 0.001174826 -200.73419 0 71000 -200.73419 -200.73419 0.00062205562 -0.00019642673 0.00014652331 0.0019160703 -200.73419 0 71005 -200.73419 -200.73419 -0.0035916226 -0.0035676612 -0.0033075917 -0.0038996148 -200.73419 0 Loop time of 5.48363 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 = -200.734188345 -200.734191552 -200.734191552 Force two-norm initial, final = 0.0588692 2.80522e-05 Force max component initial, final = 0.0425601 1.57877e-05 Final line search alpha, max atom move = 1 1.57877e-05 Iterations, force evaluations = 527 1053 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2111 | 5.2111 | 5.2111 | 0.0 | 95.03 Neigh | 0.0039942 | 0.0039942 | 0.0039942 | 0.0 | 0.07 Comm | 0.064337 | 0.064337 | 0.064337 | 0.0 | 1.17 Output | 0.00036383 | 0.00036383 | 0.00036383 | 0.0 | 0.01 Modify | 0.0010231 | 0.0010231 | 0.0010231 | 0.0 | 0.02 Other | | 0.2028 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74530 ave 74530 max 74530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74530 Ave neighs/atom = 642.5 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 : 71005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71005 -200.73462 -200.73462 -0.023919247 10.550387 -9.9283772 -0.69376726 -200.73462 0 71100 -200.73462 -200.73462 0.0052372839 0.00024865016 0.028346359 -0.012883158 -200.73462 0 71200 -200.73462 -200.73462 0.038099215 0.056753348 0.049454879 0.0080894183 -200.73462 0 71300 -200.73462 -200.73462 0.0040306886 0.0061493594 0.0042361385 0.001706568 -200.73462 0 71400 -200.73462 -200.73462 0.00086677999 0.000792425 0.00094266135 0.00086525362 -200.73462 0 71500 -200.73462 -200.73462 -3.5341558e-05 -5.2016119e-05 -5.1318023e-05 -2.690532e-06 -200.73462 0 71600 -200.73462 -200.73462 -1.2180769e-05 2.8677061e-06 -3.9447324e-06 -3.5465281e-05 -200.73462 0 71700 -200.73462 -200.73462 2.6534128e-05 5.1619222e-05 6.269182e-05 -3.4708657e-05 -200.73462 0 71720 -200.73462 -200.73462 2.1068427e-08 4.4371263e-07 4.19475e-07 -7.9998234e-07 -200.73462 0 Loop time of 7.4447 on 1 procs for 715 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.734621263 -200.734624198 -200.734624198 Force two-norm initial, final = 0.058728 3.40567e-08 Force max component initial, final = 0.0427134 7.36887e-09 Final line search alpha, max atom move = 0.5 3.68443e-09 Iterations, force evaluations = 715 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0463 | 7.0463 | 7.0463 | 0.0 | 94.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10884 | 0.10884 | 0.10884 | 0.0 | 1.46 Output | 0.00040221 | 0.00040221 | 0.00040221 | 0.0 | 0.01 Modify | 0.0014544 | 0.0014544 | 0.0014544 | 0.0 | 0.02 Other | | 0.2877 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74498 ave 74498 max 74498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74498 Ave neighs/atom = 642.224 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 : 71720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71720 -200.73473 -200.73473 0.084965299 10.263121 -10.033902 0.025676403 -200.73473 0 71800 -200.73473 -200.73473 0.0034754439 0.039099156 0.077143183 -0.10581601 -200.73473 0 71900 -200.73473 -200.73473 -0.0055529462 -0.008377093 -0.0046112668 -0.0036704789 -200.73473 0 72000 -200.73473 -200.73473 0.0013487044 0.0014704934 5.4834513e-05 0.0025207853 -200.73473 0 72062 -200.73473 -200.73473 1.4876863e-05 2.6315598e-05 2.0628948e-05 -2.3139566e-06 -200.73473 0 Loop time of 3.57028 on 1 procs for 342 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 = -200.734728529 -200.734731317 -200.734731317 Force two-norm initial, final = 0.0581146 1.90289e-07 Force max component initial, final = 0.0415504 1.06532e-07 Final line search alpha, max atom move = 1 1.06532e-07 Iterations, force evaluations = 342 684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.373 | 3.373 | 3.373 | 0.0 | 94.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052821 | 0.052821 | 0.052821 | 0.0 | 1.48 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.000669 | 0.000669 | 0.000669 | 0.0 | 0.02 Other | | 0.1435 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74730 ave 74730 max 74730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74730 Ave neighs/atom = 644.224 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 : 72062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72062 -200.73456 -200.73456 -0.092610027 -10.414033 9.9781254 0.158077 -200.73456 0 72100 -200.73456 -200.73456 0.002871513 0.0082750119 -0.011207713 0.01154724 -200.73456 0 72200 -200.73456 -200.73456 0.0012778629 0.0017981499 0.041191416 -0.039155977 -200.73456 0 72263 -200.73456 -200.73456 0.00021053562 -0.00016977138 -0.0003242862 0.0011256644 -200.73456 0 Loop time of 2.09763 on 1 procs for 201 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.734561113 -200.734563942 -200.734563942 Force two-norm initial, final = 0.0584002 5.44958e-06 Force max component initial, final = 0.0421614 4.55726e-06 Final line search alpha, max atom move = 1 4.55726e-06 Iterations, force evaluations = 201 402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9783 | 1.9783 | 1.9783 | 0.0 | 94.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029908 | 0.029908 | 0.029908 | 0.0 | 1.43 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00040317 | 0.00040317 | 0.00040317 | 0.0 | 0.02 Other | | 0.08887 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74698 ave 74698 max 74698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74698 Ave neighs/atom = 643.948 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 : 72263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72263 -200.73407 -200.73407 0.13278645 -10.438083 9.994724 0.84171834 -200.73407 0 72300 -200.73407 -200.73407 -0.017600369 -0.0329341 0.099665966 -0.11953297 -200.73407 0 72400 -200.73407 -200.73407 -0.0083102974 0.02874626 0.0069788748 -0.060656027 -200.73407 0 72500 -200.73407 -200.73407 0.0059417226 -0.001592432 0.0059897125 0.013427887 -200.73407 0 72600 -200.73407 -200.73407 -0.0033037096 0.010602236 -0.010427429 -0.010085935 -200.73407 0 72700 -200.73407 -200.73407 0.0010384887 0.0012981266 0.00080771468 0.0010096247 -200.73407 0 72800 -200.73407 -200.73407 0.00037004048 -0.00023903774 0.0013286602 2.0498951e-05 -200.73407 0 72900 -200.73407 -200.73407 0.00040302178 0.00084421456 0.0002534042 0.00011144657 -200.73407 0 73000 -200.73407 -200.73407 -0.00048045237 -0.0002381791 -0.00067451121 -0.00052866682 -200.73407 0 73100 -200.73407 -200.73407 -0.0013567989 0.00024438543 -0.0027535316 -0.0015612506 -200.73407 0 73200 -200.73407 -200.73407 -0.00011373555 -4.7207548e-05 -0.00016948928 -0.00012450981 -200.73407 0 73300 -200.73407 -200.73407 -0.00056926738 -7.1897992e-05 -0.0010129091 -0.00062299506 -200.73407 0 73400 -200.73407 -200.73407 -3.6443015e-07 -5.7758206e-07 -1.7220945e-07 -3.4349893e-07 -200.73407 0 73500 -200.73407 -200.73407 -5.6984531e-09 1.2697743e-08 -2.472147e-08 -5.0716333e-09 -200.73407 0 73543 -200.73407 -200.73407 5.2437766e-10 1.4174013e-10 8.9936464e-10 5.320282e-10 -200.73407 0 Loop time of 13.3181 on 1 procs for 1280 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.734069328 -200.734072265 -200.734072265 Force two-norm initial, final = 0.0586159 6.69356e-12 Force max component initial, final = 0.0422587 3.64086e-12 Final line search alpha, max atom move = 1 3.64086e-12 Iterations, force evaluations = 1280 2559 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.573 | 12.573 | 12.573 | 0.0 | 94.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16022 | 0.16022 | 0.16022 | 0.0 | 1.20 Output | 0.00073862 | 0.00073862 | 0.00073862 | 0.0 | 0.01 Modify | 0.0025327 | 0.0025327 | 0.0025327 | 0.0 | 0.02 Other | | 0.582 | | | 4.37 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: 74698 ave 74698 max 74698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74698 Ave neighs/atom = 643.948 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 : 73543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73543 -200.73327 -200.73327 0.14511366 -10.707192 9.8342611 1.3082715 -200.73327 0 73600 -200.73327 -200.73327 -0.017526249 -0.049458289 -0.0027644859 -0.00035597122 -200.73327 0 73700 -200.73327 -200.73327 0.002204435 -0.012093593 0.016602129 0.0021047682 -200.73327 0 73800 -200.73327 -200.73327 -0.0037898834 -0.0057890844 -0.0052437812 -0.00033678458 -200.73327 0 73900 -200.73327 -200.73327 0.00030420921 0.0042109901 -0.0035176754 0.00021931291 -200.73327 0 74000 -200.73327 -200.73327 -3.1819022e-05 -2.4952496e-05 -2.4448395e-05 -4.6056176e-05 -200.73327 0 74100 -200.73327 -200.73327 5.9318996e-06 1.2452533e-05 1.1049769e-05 -5.7066029e-06 -200.73327 0 74200 -200.73327 -200.73327 2.2090525e-06 1.3662601e-06 1.7412114e-06 3.5196859e-06 -200.73327 0 74300 -200.73327 -200.73327 1.1986995e-08 -1.6688783e-08 -1.3620486e-08 6.6270254e-08 -200.73327 0 74400 -200.73327 -200.73327 -3.6781167e-08 -9.6120452e-09 -5.5147501e-08 -4.5583954e-08 -200.73327 0 74500 -200.73327 -200.73327 1.551791e-09 -1.2348671e-09 7.1323438e-09 -1.2421038e-09 -200.73327 0 74528 -200.73327 -200.73327 3.8548053e-09 6.7855004e-09 4.5527624e-09 2.2615301e-10 -200.73327 0 Loop time of 10.3029 on 1 procs for 985 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.733266648 -200.733269874 -200.733269874 Force two-norm initial, final = 0.0591109 3.51965e-11 Force max component initial, final = 0.0433482 2.7473e-11 Final line search alpha, max atom move = 1 2.7473e-11 Iterations, force evaluations = 985 1969 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8218 | 9.8218 | 9.8218 | 0.0 | 95.33 Neigh | 0.0039999 | 0.0039999 | 0.0039999 | 0.0 | 0.04 Comm | 0.13727 | 0.13727 | 0.13727 | 0.0 | 1.33 Output | 0.00059962 | 0.00059962 | 0.00059962 | 0.0 | 0.01 Modify | 0.0019267 | 0.0019267 | 0.0019267 | 0.0 | 0.02 Other | | 0.3373 | | | 3.27 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: 74290 ave 74290 max 74290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74290 Ave neighs/atom = 640.431 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 : 74528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74528 -200.73217 -200.73217 0.36143758 -10.719219 9.9008205 1.9027113 -200.73217 0 74600 -200.73217 -200.73217 0.02705685 0.016504272 0.035660265 0.029006014 -200.73217 0 74700 -200.73217 -200.73217 0.0027773439 -0.021682344 0.048206443 -0.018192066 -200.73217 0 74800 -200.73217 -200.73217 -0.0043722312 -0.0081482037 0.0046238952 -0.0095923851 -200.73217 0 74900 -200.73217 -200.73217 6.5116983e-06 2.1175043e-05 9.5303685e-05 -9.6943633e-05 -200.73217 0 75000 -200.73217 -200.73217 -8.34725e-08 -7.5133861e-08 -8.8245371e-08 -8.7038267e-08 -200.73217 0 75100 -200.73217 -200.73217 -2.3538867e-08 7.4388953e-11 8.9986426e-09 -7.9689632e-08 -200.73217 0 75200 -200.73217 -200.73217 2.7439087e-08 1.2186157e-07 1.8932953e-08 -5.8477258e-08 -200.73217 0 75300 -200.73217 -200.73217 1.0751604e-09 -4.248961e-08 6.6736129e-09 3.9041478e-08 -200.73217 0 75363 -200.73217 -200.73217 5.0895688e-10 -7.3721111e-09 1.4124207e-09 7.486561e-09 -200.73217 0 Loop time of 8.69868 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 = -200.732168337 -200.732171776 -200.732171776 Force two-norm initial, final = 0.0596006 4.35803e-11 Force max component initial, final = 0.0433968 3.03092e-11 Final line search alpha, max atom move = 1 3.03092e-11 Iterations, force evaluations = 835 1669 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2392 | 8.2392 | 8.2392 | 0.0 | 94.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12124 | 0.12124 | 0.12124 | 0.0 | 1.39 Output | 0.00044918 | 0.00044918 | 0.00044918 | 0.0 | 0.01 Modify | 0.0016482 | 0.0016482 | 0.0016482 | 0.0 | 0.02 Other | | 0.3362 | | | 3.86 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: 74274 ave 74274 max 74274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74274 Ave neighs/atom = 640.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75363 -200.73079 -200.73079 0.45452079 -10.864074 9.8384887 2.3891475 -200.73079 0 75400 -200.73079 -200.73079 -0.1683939 -0.37060291 -0.043654104 -0.090924673 -200.73079 0 75500 -200.73079 -200.73079 0.010013435 0.0028501616 0.016336128 0.010854015 -200.73079 0 75600 -200.73079 -200.73079 0.0024270179 0.0006926976 0.0037682637 0.0028200925 -200.73079 0 75614 -200.73079 -200.73079 0.0017635063 -0.0017012076 -0.0059968889 0.012988615 -200.73079 0 Loop time of 2.63462 on 1 procs for 251 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.730788452 -200.730792241 -200.730792241 Force two-norm initial, final = 0.0601572 6.03496e-05 Force max component initial, final = 0.0439834 5.25843e-05 Final line search alpha, max atom move = 1 5.25843e-05 Iterations, force evaluations = 251 502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4688 | 2.4688 | 2.4688 | 0.0 | 93.71 Neigh | 0.0040061 | 0.0040061 | 0.0040061 | 0.0 | 0.15 Comm | 0.035014 | 0.035014 | 0.035014 | 0.0 | 1.33 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.01 Modify | 0.0004859 | 0.0004859 | 0.0004859 | 0.0 | 0.02 Other | | 0.1262 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74282 ave 74282 max 74282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74282 Ave neighs/atom = 640.362 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 : 75614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75614 -200.72914 -200.72914 0.60395954 -10.873124 9.7978922 2.8871101 -200.72914 0 75700 -200.72915 -200.72915 -0.068196935 -0.13420286 0.0012018894 -0.071589837 -200.72915 0 75800 -200.72915 -200.72915 -0.0029335515 -0.039516533 0.015298947 0.015416932 -200.72915 0 75900 -200.72915 -200.72915 -0.0021824949 -0.0059097922 0.0051212375 -0.0057589301 -200.72915 0 76000 -200.72915 -200.72915 0.00089765259 0.00071577283 0.00044492024 0.0015322647 -200.72915 0 76100 -200.72915 -200.72915 -0.00045033989 -0.00011651628 -2.9324508e-05 -0.0012051789 -200.72915 0 76200 -200.72915 -200.72915 -0.00078275377 -0.00019997817 -0.00028052726 -0.0018677559 -200.72915 0 76300 -200.72915 -200.72915 -0.00079469805 -0.00026727654 -0.00026499748 -0.0018518201 -200.72915 0 76400 -200.72915 -200.72915 -0.00017513043 0.00040833994 -0.00060894881 -0.00032478242 -200.72915 0 76411 -200.72915 -200.72915 0.00040067598 -0.00079778118 0.0009406535 0.0010591556 -200.72915 0 Loop time of 8.35499 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 = -200.729142778 -200.72914695 -200.72914695 Force two-norm initial, final = 0.0604459 6.65653e-06 Force max component initial, final = 0.0440202 4.28799e-06 Final line search alpha, max atom move = 1 4.28799e-06 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9425 | 7.9425 | 7.9425 | 0.0 | 95.06 Neigh | 0.0081115 | 0.0081115 | 0.0081115 | 0.0 | 0.10 Comm | 0.11761 | 0.11761 | 0.11761 | 0.0 | 1.41 Output | 0.00049233 | 0.00049233 | 0.00049233 | 0.0 | 0.01 Modify | 0.0015626 | 0.0015626 | 0.0015626 | 0.0 | 0.02 Other | | 0.2847 | | | 3.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74306 ave 74306 max 74306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74306 Ave neighs/atom = 640.569 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 : 76411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76411 -200.72725 -200.72725 0.68354669 -10.907765 9.7232117 3.2351934 -200.72725 0 76500 -200.72725 -200.72725 0.023503927 0.038095793 0.024599366 0.0078166204 -200.72725 0 76600 -200.72725 -200.72725 -0.0063477392 0.0016653447 -0.012389322 -0.0083192404 -200.72725 0 76700 -200.72725 -200.72725 -0.00047736255 0.0007299911 -0.001417585 -0.00074449371 -200.72725 0 76800 -200.72725 -200.72725 1.0873265e-06 -3.9582479e-06 -3.3589779e-06 1.0579205e-05 -200.72725 0 76900 -200.72725 -200.72725 4.9540065e-07 5.9297955e-07 5.7475874e-07 3.1846367e-07 -200.72725 0 77000 -200.72725 -200.72725 2.8974338e-08 -1.9349355e-07 -1.945464e-07 4.7496297e-07 -200.72725 0 77070 -200.72725 -200.72725 -4.87833e-08 8.5441566e-08 7.5467005e-08 -3.0725847e-07 -200.72725 0 Loop time of 6.8923 on 1 procs for 659 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.727249134 -200.72725373 -200.72725373 Force two-norm initial, final = 0.0606532 1.60032e-09 Force max component initial, final = 0.0441606 1.24394e-09 Final line search alpha, max atom move = 1 1.24394e-09 Iterations, force evaluations = 659 1317 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4506 | 6.4506 | 6.4506 | 0.0 | 93.59 Neigh | 0.008049 | 0.008049 | 0.008049 | 0.0 | 0.12 Comm | 0.12764 | 0.12764 | 0.12764 | 0.0 | 1.85 Output | 0.00035167 | 0.00035167 | 0.00035167 | 0.0 | 0.01 Modify | 0.0013011 | 0.0013011 | 0.0013011 | 0.0 | 0.02 Other | | 0.3044 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74314 ave 74314 max 74314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74314 Ave neighs/atom = 640.638 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 : 77070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77070 -200.72512 -200.72512 0.64092292 -11.186371 9.5288575 3.5802826 -200.72512 0 77100 -200.72513 -200.72513 -0.4801585 -0.25803738 -0.02357667 -1.1588615 -200.72513 0 77200 -200.72513 -200.72513 -0.024641567 -0.018516813 -0.052050788 -0.0033571002 -200.72513 0 77300 -200.72513 -200.72513 0.0016362439 0.012251331 -0.0030182613 -0.004324338 -200.72513 0 77400 -200.72513 -200.72513 -0.007028019 -0.0067725862 -0.0021225245 -0.012188946 -200.72513 0 77500 -200.72513 -200.72513 0.00012531542 0.00037657739 -0.00012086745 0.00012023631 -200.72513 0 77600 -200.72513 -200.72513 8.360228e-08 1.0156096e-07 1.0097289e-07 4.827299e-08 -200.72513 0 77700 -200.72513 -200.72513 4.4782982e-09 6.193985e-09 4.897488e-09 2.3434215e-09 -200.72513 0 77800 -200.72513 -200.72513 3.3466342e-10 -6.8479083e-10 9.7464606e-10 7.1413503e-10 -200.72513 0 77855 -200.72513 -200.72513 -2.7465143e-10 -9.6416768e-10 5.8625936e-10 -4.4604597e-10 -200.72513 0 Loop time of 8.23318 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 = -200.725122468 -200.725127505 -200.725127505 Force two-norm initial, final = 0.0613085 5.87154e-12 Force max component initial, final = 0.0452888 3.90379e-12 Final line search alpha, max atom move = 1 3.90379e-12 Iterations, force evaluations = 785 1569 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7901 | 7.7901 | 7.7901 | 0.0 | 94.62 Neigh | 0.032772 | 0.032772 | 0.032772 | 0.0 | 0.40 Comm | 0.10955 | 0.10955 | 0.10955 | 0.0 | 1.33 Output | 0.00045252 | 0.00045252 | 0.00045252 | 0.0 | 0.01 Modify | 0.0015647 | 0.0015647 | 0.0015647 | 0.0 | 0.02 Other | | 0.2988 | | | 3.63 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: 74282 ave 74282 max 74282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74282 Ave neighs/atom = 640.362 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 : 77855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77855 -200.72278 -200.72278 0.56298977 -11.355166 9.3058851 3.7382499 -200.72278 0 77900 -200.72278 -200.72278 -0.032546612 0.029696783 -0.083218185 -0.044118434 -200.72278 0 78000 -200.72279 -200.72279 -0.00036099589 0.0027591897 -0.0019945843 -0.0018475931 -200.72279 0 78100 -200.72279 -200.72279 -0.0013602978 0.0040653237 -0.0021286761 -0.0060175412 -200.72279 0 78200 -200.72279 -200.72279 -6.6031651e-05 -0.00021140458 7.4493205e-05 -6.1183574e-05 -200.72279 0 78238 -200.72279 -200.72279 -4.6930378e-07 -1.1941495e-07 -2.1768732e-07 -1.0708091e-06 -200.72279 0 Loop time of 4.04848 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 = linesearch alpha is zero Energy initial, next-to-last, final = -200.722779792 -200.722785126 -200.722785126 Force two-norm initial, final = 0.0614258 2.97991e-08 Force max component initial, final = 0.0459724 6.45551e-09 Final line search alpha, max atom move = 0.5 3.22775e-09 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7979 | 3.7979 | 3.7979 | 0.0 | 93.81 Neigh | 0.032721 | 0.032721 | 0.032721 | 0.0 | 0.81 Comm | 0.070219 | 0.070219 | 0.070219 | 0.0 | 1.73 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.01 Modify | 0.00076079 | 0.00076079 | 0.00076079 | 0.0 | 0.02 Other | | 0.1466 | | | 3.62 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: 74074 ave 74074 max 74074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74074 Ave neighs/atom = 638.569 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 : 78238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78238 -200.72024 -200.72024 0.77874866 -11.355108 9.3127138 4.3786407 -200.72024 0 78300 -200.72024 -200.72024 0.013649999 0.039477743 -0.023729007 0.025201261 -200.72024 0 78400 -200.72024 -200.72024 -0.002361798 -0.021609317 -0.019946785 0.034470707 -200.72024 0 78500 -200.72024 -200.72024 0.0085983588 0.007846191 0.013010553 0.0049383328 -200.72024 0 78600 -200.72024 -200.72024 1.7711488e-06 2.3803976e-07 -3.6775909e-05 4.1851316e-05 -200.72024 0 78655 -200.72024 -200.72024 1.309993e-05 -6.0474988e-06 -4.4734738e-06 4.9820764e-05 -200.72024 0 Loop time of 4.37838 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 = linesearch alpha is zero Energy initial, next-to-last, final = -200.720236731 -200.720242652 -200.720242652 Force two-norm initial, final = 0.0621482 6.98415e-07 Force max component initial, final = 0.0459724 2.01703e-07 Final line search alpha, max atom move = 0.5 1.00851e-07 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0951 | 4.0951 | 4.0951 | 0.0 | 93.53 Neigh | 0.02839 | 0.02839 | 0.02839 | 0.0 | 0.65 Comm | 0.10622 | 0.10622 | 0.10622 | 0.0 | 2.43 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.01 Modify | 0.00084233 | 0.00084233 | 0.00084233 | 0.0 | 0.02 Other | | 0.1476 | | | 3.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74066 ave 74066 max 74066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74066 Ave neighs/atom = 638.5 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 : 78655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78655 -200.71751 -200.71751 0.8397262 -11.387014 9.240452 4.6657402 -200.71751 0 78700 -200.71752 -200.71752 -0.022230237 0.029723095 -0.069387182 -0.027026623 -200.71752 0 78800 -200.71752 -200.71752 -0.024403196 -0.054972529 -0.027941318 0.0097042589 -200.71752 0 78900 -200.71752 -200.71752 0.0050758832 0.015536058 0.0057506643 -0.0060590725 -200.71752 0 78999 -200.71752 -200.71752 8.729542e-05 0.0008046229 -0.0003527687 -0.00018996794 -200.71752 0 Loop time of 3.61957 on 1 procs for 344 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.717510586 -200.717516938 -200.717516938 Force two-norm initial, final = 0.0624243 5.00482e-06 Force max component initial, final = 0.0461019 3.25788e-06 Final line search alpha, max atom move = 1 3.25788e-06 Iterations, force evaluations = 344 688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4213 | 3.4213 | 3.4213 | 0.0 | 94.52 Neigh | 0.016123 | 0.016123 | 0.016123 | 0.0 | 0.45 Comm | 0.045609 | 0.045609 | 0.045609 | 0.0 | 1.26 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.00 Modify | 0.000664 | 0.000664 | 0.000664 | 0.0 | 0.02 Other | | 0.1357 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74058 ave 74058 max 74058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74058 Ave neighs/atom = 638.431 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 : 78999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78999 -200.71462 -200.71462 0.95506525 -11.266379 9.1186769 5.0128976 -200.71462 0 79000 -200.71462 -200.71462 -1.2129322 -0.68343789 -0.26574492 -2.6896137 -200.71462 0 79100 -200.71462 -200.71462 0.013756408 0.017974092 0.0098272649 0.013467868 -200.71462 0 79180 -200.71462 -200.71462 -0.0003580262 -0.0018948404 -0.00047780731 0.0012985691 -200.71462 0 Loop time of 1.93128 on 1 procs for 181 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.714617849 -200.714624602 -200.714624602 Force two-norm initial, final = 0.0622283 1.16934e-05 Force max component initial, final = 0.0456138 7.67217e-06 Final line search alpha, max atom move = 1 7.67217e-06 Iterations, force evaluations = 181 362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8029 | 1.8029 | 1.8029 | 0.0 | 93.35 Neigh | 0.032573 | 0.032573 | 0.032573 | 0.0 | 1.69 Comm | 0.0286 | 0.0286 | 0.0286 | 0.0 | 1.48 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.00 Modify | 0.00034738 | 0.00034738 | 0.00034738 | 0.0 | 0.02 Other | | 0.06674 | | | 3.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74058 ave 74058 max 74058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74058 Ave neighs/atom = 638.431 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 : 79180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79180 -200.71157 -200.71157 1.0054246 -11.239197 8.9787467 5.2767246 -200.71157 0 79200 -200.71158 -200.71158 0.068513527 -0.22789306 0.05718756 0.37624608 -200.71158 0 79300 -200.71158 -200.71158 -0.0031195841 -0.0040462616 -0.0047146936 -0.00059779725 -200.71158 0 79320 -200.71158 -200.71158 2.4156666e-05 -0.00023570999 -0.00063976598 0.00094794597 -200.71158 0 Loop time of 1.85682 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 = -200.711574558 -200.711581692 -200.711581692 Force two-norm initial, final = 0.0621863 8.83038e-06 Force max component initial, final = 0.0455041 3.8379e-06 Final line search alpha, max atom move = 1 3.8379e-06 Iterations, force evaluations = 140 280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7365 | 1.7365 | 1.7365 | 0.0 | 93.52 Neigh | 0.036455 | 0.036455 | 0.036455 | 0.0 | 1.96 Comm | 0.016069 | 0.016069 | 0.016069 | 0.0 | 0.87 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.02 Other | | 0.06741 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74050 ave 74050 max 74050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74050 Ave neighs/atom = 638.362 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 : 79320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79320 -200.7084 -200.7084 0.99092545 -11.227288 8.769973 5.430091 -200.7084 0 79400 -200.70841 -200.70841 0.33871808 0.44205552 0.45608814 0.11801056 -200.70841 0 79500 -200.70841 -200.70841 0.063212268 0.14413299 0.14553912 -0.1000353 -200.70841 0 79600 -200.70841 -200.70841 -0.0011994411 -0.0091788281 -0.0081428327 0.013723338 -200.70841 0 79700 -200.70841 -200.70841 -0.019323049 -0.020895056 -0.0076878614 -0.029386229 -200.70841 0 79800 -200.70841 -200.70841 0.00049920297 0.00011619019 0.00063635983 0.00074505889 -200.70841 0 79900 -200.70841 -200.70841 5.6301248e-05 5.353001e-05 5.247102e-05 6.2902716e-05 -200.70841 0 80000 -200.70841 -200.70841 1.1537886e-05 1.8956412e-05 8.1157538e-06 7.5414929e-06 -200.70841 0 80100 -200.70841 -200.70841 9.6158353e-07 3.0540148e-06 1.8957038e-06 -2.064968e-06 -200.70841 0 80200 -200.70841 -200.70841 2.9233116e-08 -2.8745245e-07 -9.9217781e-08 4.7436958e-07 -200.70841 0 80300 -200.70841 -200.70841 -6.1701465e-09 1.1596786e-06 1.2408312e-06 -2.4190203e-06 -200.70841 0 80319 -200.70841 -200.70841 -4.0404982e-07 -8.8679021e-07 -4.8345326e-07 1.58094e-07 -200.70841 0 Loop time of 10.5189 on 1 procs for 999 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.708397865 -200.708405297 -200.708405297 Force two-norm initial, final = 0.0618913 4.15333e-09 Force max component initial, final = 0.0454563 3.59065e-09 Final line search alpha, max atom move = 1 3.59065e-09 Iterations, force evaluations = 999 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7834 | 9.7834 | 9.7834 | 0.0 | 93.01 Neigh | 0.036451 | 0.036451 | 0.036451 | 0.0 | 0.35 Comm | 0.19836 | 0.19836 | 0.19836 | 0.0 | 1.89 Output | 0.00060177 | 0.00060177 | 0.00060177 | 0.0 | 0.01 Modify | 0.0061369 | 0.0061369 | 0.0061369 | 0.0 | 0.06 Other | | 0.494 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74050 ave 74050 max 74050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74050 Ave neighs/atom = 638.362 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 : 80319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80319 -200.7051 -200.7051 1.0899184 -11.117478 8.6735803 5.7136526 -200.7051 0 80400 -200.70511 -200.70511 0.018367672 0.0388667 0.063057195 -0.046820879 -200.70511 0 80500 -200.70511 -200.70511 0.010275651 0.0039462445 0.0076254417 0.019255267 -200.70511 0 80600 -200.70511 -200.70511 0.025533879 0.022430202 0.030155088 0.024016346 -200.70511 0 80700 -200.70511 -200.70511 0.0041348628 0.00038016103 0.0049853904 0.0070390371 -200.70511 0 80800 -200.70511 -200.70511 0.00019301882 0.0052479137 0.00015050482 -0.004819362 -200.70511 0 80818 -200.70511 -200.70511 0.0010087018 -0.0021483635 0.00088651876 0.00428795 -200.70511 0 Loop time of 5.26325 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 = -200.705104156 -200.705111916 -200.705111916 Force two-norm initial, final = 0.0617752 2.46337e-05 Force max component initial, final = 0.0450121 1.73607e-05 Final line search alpha, max atom move = 1 1.73607e-05 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9596 | 4.9596 | 4.9596 | 0.0 | 94.23 Neigh | 0.036451 | 0.036451 | 0.036451 | 0.0 | 0.69 Comm | 0.087203 | 0.087203 | 0.087203 | 0.0 | 1.66 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.01 Modify | 0.0010049 | 0.0010049 | 0.0010049 | 0.0 | 0.02 Other | | 0.1787 | | | 3.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74098 ave 74098 max 74098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74098 Ave neighs/atom = 638.776 Neighbor list builds = 10 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80818 -200.70171 -200.70171 1.1844309 -10.868259 8.5191631 5.9023884 -200.70171 0 80900 -200.70172 -200.70172 -0.090338862 0.011604085 -0.26699316 -0.015627513 -200.70172 0 81000 -200.70172 -200.70172 0.12951048 0.21067375 0.19757321 -0.019715518 -200.70172 0 81043 -200.70172 -200.70172 0.0022738326 0.0024008843 0.00049336346 0.00392725 -200.70172 0 Loop time of 2.40614 on 1 procs for 225 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.701709919 -200.701717903 -200.701717903 Force two-norm initial, final = 0.0609936 2.04515e-05 Force max component initial, final = 0.0440034 1.59004e-05 Final line search alpha, max atom move = 1 1.59004e-05 Iterations, force evaluations = 225 450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2403 | 2.2403 | 2.2403 | 0.0 | 93.11 Neigh | 0.028419 | 0.028419 | 0.028419 | 0.0 | 1.18 Comm | 0.05011 | 0.05011 | 0.05011 | 0.0 | 2.08 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.00 Modify | 0.00047898 | 0.00047898 | 0.00047898 | 0.0 | 0.02 Other | | 0.08676 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74106 ave 74106 max 74106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74106 Ave neighs/atom = 638.845 Neighbor list builds = 10 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81043 -200.69823 -200.69823 1.274362 -10.717046 8.3795388 6.1605937 -200.69823 0 81100 -200.69824 -200.69824 0.062815909 0.013507627 0.018316562 0.15662354 -200.69824 0 81200 -200.69824 -200.69824 -0.021785894 -0.0053079957 0.084534852 -0.14458454 -200.69824 0 81300 -200.69824 -200.69824 0.021335731 0.0055362348 0.01583543 0.04263553 -200.69824 0 81400 -200.69824 -200.69824 0.0011186757 0.0017676799 0.0022873776 -0.00069903023 -200.69824 0 81500 -200.69824 -200.69824 0.010275265 0.011696507 -0.020274239 0.039403526 -200.69824 0 81600 -200.69824 -200.69824 -0.0017591522 -0.0024911321 -0.0017183243 -0.0010680001 -200.69824 0 81700 -200.69824 -200.69824 -0.000767033 0.00035512564 -0.00049298754 -0.0021632371 -200.69824 0 81800 -200.69824 -200.69824 0.00036328302 0.0014117462 0.00029607582 -0.00061797293 -200.69824 0 81900 -200.69824 -200.69824 -0.00052777862 -0.00043661298 -0.00072386466 -0.00042285821 -200.69824 0 81950 -200.69824 -200.69824 0.00026481239 0.00017211181 9.0735278e-05 0.00053159009 -200.69824 0 Loop time of 9.54196 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 = -200.698230674 -200.698239153 -200.698239153 Force two-norm initial, final = 0.0606659 2.41529e-06 Force max component initial, final = 0.0433916 2.15228e-06 Final line search alpha, max atom move = 1 2.15228e-06 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9384 | 8.9384 | 8.9384 | 0.0 | 93.67 Neigh | 0.024392 | 0.024392 | 0.024392 | 0.0 | 0.26 Comm | 0.16257 | 0.16257 | 0.16257 | 0.0 | 1.70 Output | 0.00053382 | 0.00053382 | 0.00053382 | 0.0 | 0.01 Modify | 0.0018096 | 0.0018096 | 0.0018096 | 0.0 | 0.02 Other | | 0.4143 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74106 ave 74106 max 74106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74106 Ave neighs/atom = 638.845 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 : 81950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81950 -200.69468 -200.69468 1.1761877 -10.791497 8.155824 6.1642366 -200.69468 0 82000 -200.69469 -200.69469 -0.052312384 -0.24055583 0.3265067 -0.24288803 -200.69469 0 82100 -200.69469 -200.69469 -0.0059181625 0.20635123 -0.13378571 -0.090320004 -200.69469 0 82200 -200.69469 -200.69469 -0.010225804 0.01030439 0.012779839 -0.053761642 -200.69469 0 82300 -200.69469 -200.69469 -0.038657092 -0.052497192 0.0031419477 -0.066616032 -200.69469 0 82400 -200.69469 -200.69469 -0.0029556604 0.00097805892 -0.0029186774 -0.0069263627 -200.69469 0 82500 -200.69469 -200.69469 0.0046996385 0.003323661 0.0026171178 0.0081581368 -200.69469 0 82600 -200.69469 -200.69469 -0.00041943365 -0.00049937008 -0.00020691258 -0.00055201829 -200.69469 0 82700 -200.69469 -200.69469 0.00010993763 1.4781919e-05 0.00020969355 0.00010533741 -200.69469 0 Loop time of 7.86403 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 = -200.694683401 -200.694691771 -200.694691771 Force two-norm initial, final = 0.060395 9.86476e-07 Force max component initial, final = 0.0436931 8.48983e-07 Final line search alpha, max atom move = 1 8.48983e-07 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3546 | 7.3546 | 7.3546 | 0.0 | 93.52 Neigh | 0.032356 | 0.032356 | 0.032356 | 0.0 | 0.41 Comm | 0.11311 | 0.11311 | 0.11311 | 0.0 | 1.44 Output | 0.00039172 | 0.00039172 | 0.00039172 | 0.0 | 0.00 Modify | 0.001513 | 0.001513 | 0.001513 | 0.0 | 0.02 Other | | 0.3621 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74106 ave 74106 max 74106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74106 Ave neighs/atom = 638.845 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 : 82700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82700 -200.69108 -200.69108 1.2546476 -10.482027 7.9785828 6.2673873 -200.69108 0 82800 -200.69109 -200.69109 0.082538678 -0.027903297 0.090441001 0.18507833 -200.69109 0 82900 -200.69109 -200.69109 0.087492665 0.062797163 0.1825656 0.017115231 -200.69109 0 83000 -200.69109 -200.69109 0.040398001 0.022871736 0.043057619 0.055264649 -200.69109 0 83100 -200.69109 -200.69109 0.0016996722 0.0080850143 0.011203865 -0.014189862 -200.69109 0 83200 -200.69109 -200.69109 -0.00030974013 -0.0014607504 0.0044454691 -0.0039139391 -200.69109 0 83202 -200.69109 -200.69109 -0.0039413142 -0.0023992923 -0.01002378 0.00059912984 -200.69109 0 Loop time of 5.3011 on 1 procs for 502 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.691081773 -200.691090188 -200.691090188 Force two-norm initial, final = 0.0592845 4.73191e-05 Force max component initial, final = 0.0424405 4.05836e-05 Final line search alpha, max atom move = 1 4.05836e-05 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9161 | 4.9161 | 4.9161 | 0.0 | 92.74 Neigh | 0.036371 | 0.036371 | 0.036371 | 0.0 | 0.69 Comm | 0.1035 | 0.1035 | 0.1035 | 0.0 | 1.95 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.01 Modify | 0.00098181 | 0.00098181 | 0.00098181 | 0.0 | 0.02 Other | | 0.2438 | | | 4.60 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: 73890 ave 73890 max 73890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73890 Ave neighs/atom = 636.983 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 : 83202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83202 -200.68744 -200.68744 1.2046802 -10.483773 7.765092 6.3327213 -200.68744 0 83300 -200.68745 -200.68745 -0.064980319 -0.25513557 -0.098580559 0.15877517 -200.68745 0 83400 -200.68745 -200.68745 0.01628144 0.039374802 0.043985714 -0.034516195 -200.68745 0 83500 -200.68745 -200.68745 -0.005956071 0.0010786494 0.00065491202 -0.019601774 -200.68745 0 83600 -200.68745 -200.68745 -0.00039436841 0.0037438292 -0.0098266928 0.0048997583 -200.68745 0 83700 -200.68745 -200.68745 -0.0010407377 -0.0011168178 -0.0013617177 -0.00064367771 -200.68745 0 83800 -200.68745 -200.68745 0.001259588 0.0016661312 0.0028310359 -0.00071840295 -200.68745 0 83900 -200.68745 -200.68745 -0.00044041 -0.00043490285 -0.00064289898 -0.00024342818 -200.68745 0 84000 -200.68745 -200.68745 3.9496674e-08 5.9009099e-09 -1.8759733e-07 3.0018645e-07 -200.68745 0 84020 -200.68745 -200.68745 1.1158821e-09 2.3668357e-09 -1.0502727e-08 1.1483538e-08 -200.68745 0 Loop time of 8.58595 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 = linesearch alpha is zero Energy initial, next-to-last, final = -200.687441203 -200.687449729 -200.687449729 Force two-norm initial, final = 0.0589425 1.36839e-09 Force max component initial, final = 0.042448 2.74794e-10 Final line search alpha, max atom move = 0.5 1.37397e-10 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0936 | 8.0936 | 8.0936 | 0.0 | 94.27 Neigh | 0.036464 | 0.036464 | 0.036464 | 0.0 | 0.42 Comm | 0.13751 | 0.13751 | 0.13751 | 0.0 | 1.60 Output | 0.0004828 | 0.0004828 | 0.0004828 | 0.0 | 0.01 Modify | 0.0016432 | 0.0016432 | 0.0016432 | 0.0 | 0.02 Other | | 0.3163 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73882 ave 73882 max 73882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73882 Ave neighs/atom = 636.914 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 : 84020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84020 -200.68378 -200.68378 1.2180861 -10.298594 7.5749367 6.3779154 -200.68378 0 84100 -200.68378 -200.68378 -0.34515421 -0.72333331 -0.18875698 -0.12337233 -200.68378 0 84200 -200.68378 -200.68378 -0.14387726 -0.070522796 -0.22847673 -0.13263226 -200.68378 0 84300 -200.68378 -200.68378 -0.043637658 -0.083416448 -0.013654749 -0.033841778 -200.68378 0 84400 -200.68378 -200.68378 0.018624609 0.023075223 0.013167436 0.019631167 -200.68378 0 84500 -200.68378 -200.68378 0.0035143337 0.0043292245 0.0031447953 0.0030689814 -200.68378 0 84600 -200.68378 -200.68378 -0.0043599327 -0.00020017171 -0.0074074103 -0.0054722159 -200.68378 0 84700 -200.68378 -200.68378 0.0022444831 0.002703267 0.00790763 -0.0038774476 -200.68378 0 84800 -200.68378 -200.68378 0.00036110666 0.00048185258 0.00047124066 0.00013022675 -200.68378 0 84900 -200.68378 -200.68378 0.00023412957 0.00064161729 -4.31861e-05 0.00010395751 -200.68378 0 84924 -200.68378 -200.68378 1.8448825e-05 5.1362021e-05 1.2201817e-05 -8.2173632e-06 -200.68378 0 Loop time of 9.53582 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 = -200.683775991 -200.683784792 -200.683784792 Force two-norm initial, final = 0.0580787 2.77847e-07 Force max component initial, final = 0.0416987 2.07978e-07 Final line search alpha, max atom move = 1 2.07978e-07 Iterations, force evaluations = 904 1807 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9095 | 8.9095 | 8.9095 | 0.0 | 93.43 Neigh | 0.024259 | 0.024259 | 0.024259 | 0.0 | 0.25 Comm | 0.14583 | 0.14583 | 0.14583 | 0.0 | 1.53 Output | 0.00051308 | 0.00051308 | 0.00051308 | 0.0 | 0.01 Modify | 0.00998 | 0.00998 | 0.00998 | 0.0 | 0.10 Other | | 0.4457 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73882 ave 73882 max 73882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73882 Ave neighs/atom = 636.914 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 : 84924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84924 -200.6801 -200.6801 1.2226419 -10.099003 7.3686622 6.3982662 -200.6801 0 85000 -200.68011 -200.68011 -0.36778229 -0.61439987 -0.4468213 -0.042125711 -200.68011 0 85100 -200.68011 -200.68011 0.23636122 0.19371889 0.27425288 0.24111189 -200.68011 0 85200 -200.68011 -200.68011 0.017767019 -0.00098633264 -0.0070157935 0.061303183 -200.68011 0 85300 -200.68011 -200.68011 -0.0090425933 -0.012607574 -0.041415095 0.026894889 -200.68011 0 85398 -200.68011 -200.68011 -0.00075165252 -0.0012842089 -0.0019914143 0.0010206656 -200.68011 0 Loop time of 5.01339 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 = -200.680101096 -200.680109519 -200.680109519 Force two-norm initial, final = 0.0570986 1.10258e-05 Force max component initial, final = 0.0408905 8.06289e-06 Final line search alpha, max atom move = 1 8.06289e-06 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7074 | 4.7074 | 4.7074 | 0.0 | 93.90 Neigh | 0.04076 | 0.04076 | 0.04076 | 0.0 | 0.81 Comm | 0.075813 | 0.075813 | 0.075813 | 0.0 | 1.51 Output | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.00 Modify | 0.00093222 | 0.00093222 | 0.00093222 | 0.0 | 0.02 Other | | 0.1882 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73874 ave 73874 max 73874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73874 Ave neighs/atom = 636.845 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 : 85398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85398 -200.67643 -200.67643 1.2219773 -9.8848179 7.1544684 6.3962815 -200.67643 0 85400 -200.67643 -200.67643 0.48766057 0.96740228 0.59261478 -0.097035355 -200.67643 0 85500 -200.67644 -200.67644 -0.0049480177 0.074075564 -0.056901334 -0.032018284 -200.67644 0 85600 -200.67644 -200.67644 -0.038443208 -0.017067357 -0.047739077 -0.050523192 -200.67644 0 85700 -200.67644 -200.67644 0.0097746292 0.0061540632 0.011991627 0.011178197 -200.67644 0 85800 -200.67644 -200.67644 1.6821617e-06 2.4377914e-05 8.9696864e-07 -2.0228398e-05 -200.67644 0 85804 -200.67644 -200.67644 3.3487338e-05 0.00046214984 -3.6366255e-05 -0.00032532157 -200.67644 0 Loop time of 4.328 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 = -200.676429273 -200.67643756 -200.67643756 Force two-norm initial, final = 0.0560239 2.33089e-06 Force max component initial, final = 0.0400236 1.87137e-06 Final line search alpha, max atom move = 1 1.87137e-06 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0497 | 4.0497 | 4.0497 | 0.0 | 93.57 Neigh | 0.044681 | 0.044681 | 0.044681 | 0.0 | 1.03 Comm | 0.069896 | 0.069896 | 0.069896 | 0.0 | 1.61 Output | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.01 Modify | 0.00079465 | 0.00079465 | 0.00079465 | 0.0 | 0.02 Other | | 0.1626 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73866 ave 73866 max 73866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73866 Ave neighs/atom = 636.776 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 : 85804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85804 -200.67278 -200.67278 1.1578713 -9.7977321 6.9289155 6.3424304 -200.67278 0 85900 -200.67278 -200.67278 -0.0069893563 -0.012614359 0.050166906 -0.058520616 -200.67278 0 86000 -200.67278 -200.67278 0.0029886125 0.0011455979 0.0024362723 0.0053839673 -200.67278 0 86100 -200.67278 -200.67278 0.0054570632 0.008064672 0.0030817351 0.0052247825 -200.67278 0 86200 -200.67278 -200.67278 -0.00061636632 -0.0020491292 -0.00028116865 0.00048119894 -200.67278 0 86300 -200.67278 -200.67278 0.00015822464 0.00060409195 3.5883205e-05 -0.00016530124 -200.67278 0 86400 -200.67278 -200.67278 0.00042308787 0.00035802944 0.00055225156 0.00035898261 -200.67278 0 86500 -200.67278 -200.67278 0.00050139568 0.00039286142 0.00014858852 0.0009627371 -200.67278 0 86515 -200.67278 -200.67278 3.9255362e-07 -3.9535545e-06 7.0905647e-06 -1.9593493e-06 -200.67278 0 Loop time of 7.49369 on 1 procs for 711 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.672775046 -200.672783169 -200.672783169 Force two-norm initial, final = 0.0551997 6.22185e-07 Force max component initial, final = 0.0396714 1.51546e-07 Final line search alpha, max atom move = 0.5 7.57728e-08 Iterations, force evaluations = 711 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.095 | 7.095 | 7.095 | 0.0 | 94.68 Neigh | 0.024328 | 0.024328 | 0.024328 | 0.0 | 0.32 Comm | 0.11814 | 0.11814 | 0.11814 | 0.0 | 1.58 Output | 0.0004003 | 0.0004003 | 0.0004003 | 0.0 | 0.01 Modify | 0.0014243 | 0.0014243 | 0.0014243 | 0.0 | 0.02 Other | | 0.2544 | | | 3.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73850 ave 73850 max 73850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73850 Ave neighs/atom = 636.638 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 : 86515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86515 -200.66915 -200.66915 1.1187261 -9.3828009 6.595916 6.1430632 -200.66915 0 86600 -200.66916 -200.66916 -0.0054846552 -0.0049621486 -0.073270355 0.061778538 -200.66916 0 86688 -200.66916 -200.66916 0.0016591682 -0.0037840315 0.0022065205 0.0065550156 -200.66916 0 Loop time of 1.87104 on 1 procs for 173 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 = -200.669151136 -200.669158988 -200.669158988 Force two-norm initial, final = 0.052929 4.15738e-05 Force max component initial, final = 0.0379917 2.65414e-05 Final line search alpha, max atom move = 1 2.65414e-05 Iterations, force evaluations = 173 346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7407 | 1.7407 | 1.7407 | 0.0 | 93.03 Neigh | 0.02896 | 0.02896 | 0.02896 | 0.0 | 1.55 Comm | 0.036446 | 0.036446 | 0.036446 | 0.0 | 1.95 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 0.00037646 | 0.00037646 | 0.00037646 | 0.0 | 0.02 Other | | 0.0645 | | | 3.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73850 ave 73850 max 73850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73850 Ave neighs/atom = 636.638 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 : 86688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86688 -200.66557 -200.66557 1.0769093 -9.1868906 6.3692081 6.0484102 -200.66557 0 86700 -200.66558 -200.66558 0.11054277 0.02440166 0.20899655 0.098230085 -200.66558 0 86800 -200.66558 -200.66558 -0.15857442 -0.1358109 -0.21848304 -0.12142932 -200.66558 0 86900 -200.66558 -200.66558 0.0001536524 0.019735667 0.0081834538 -0.027458164 -200.66558 0 87000 -200.66558 -200.66558 0.018611237 0.016772055 0.019820066 0.019241589 -200.66558 0 87100 -200.66558 -200.66558 0.00012757798 -0.00052346989 -0.00011880053 0.0010250044 -200.66558 0 87121 -200.66558 -200.66558 -3.5435446e-05 -1.0616352e-05 -6.9758935e-05 -2.593105e-05 -200.66558 0 Loop time of 4.58862 on 1 procs for 433 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.665570126 -200.665577622 -200.665577622 Force two-norm initial, final = 0.0517133 1.15612e-06 Force max component initial, final = 0.0371988 2.82455e-07 Final line search alpha, max atom move = 1 2.82455e-07 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3072 | 4.3072 | 4.3072 | 0.0 | 93.87 Neigh | 0.016312 | 0.016312 | 0.016312 | 0.0 | 0.36 Comm | 0.07948 | 0.07948 | 0.07948 | 0.0 | 1.73 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.01 Modify | 0.0090172 | 0.0090172 | 0.0090172 | 0.0 | 0.20 Other | | 0.1763 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73850 ave 73850 max 73850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73850 Ave neighs/atom = 636.638 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 : 87121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87121 -200.66204 -200.66204 1.1774228 -8.8755542 6.2536091 6.1542135 -200.66204 0 87200 -200.66205 -200.66205 0.038004194 -0.0015900359 -0.067602812 0.18320543 -200.66205 0 87300 -200.66205 -200.66205 -0.021714517 -0.016669647 -0.046324657 -0.0021492484 -200.66205 0 87400 -200.66205 -200.66205 -0.0044004261 -0.0048482436 -0.0028632144 -0.0054898203 -200.66205 0 87500 -200.66205 -200.66205 0.00083856801 0.001192579 0.0011369882 0.0001861368 -200.66205 0 87600 -200.66205 -200.66205 -0.00038003283 -0.00011396016 -0.00091760025 -0.00010853808 -200.66205 0 87700 -200.66205 -200.66205 -8.0935379e-05 -6.8208578e-05 -0.0002509207 7.6323143e-05 -200.66205 0 87735 -200.66205 -200.66205 0.00013861352 8.087628e-05 0.00015669914 0.00017826513 -200.66205 0 Loop time of 6.49676 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 = -200.662043352 -200.66205072 -200.66205072 Force two-norm initial, final = 0.0507795 1.52821e-06 Force max component initial, final = 0.0359385 7.21814e-07 Final line search alpha, max atom move = 1 7.21814e-07 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1494 | 6.1494 | 6.1494 | 0.0 | 94.65 Neigh | 0.036477 | 0.036477 | 0.036477 | 0.0 | 0.56 Comm | 0.090823 | 0.090823 | 0.090823 | 0.0 | 1.40 Output | 0.00035501 | 0.00035501 | 0.00035501 | 0.0 | 0.01 Modify | 0.0012367 | 0.0012367 | 0.0012367 | 0.0 | 0.02 Other | | 0.2185 | | | 3.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74090 ave 74090 max 74090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74090 Ave neighs/atom = 638.707 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87735 -200.65858 -200.65858 1.0967681 -8.605202 6.0139175 5.8815889 -200.65858 0 87800 -200.65859 -200.65859 0.43551152 0.15109928 0.35469872 0.80073655 -200.65859 0 87900 -200.65859 -200.65859 0.016088649 -0.076792014 -0.037866249 0.16292421 -200.65859 0 88000 -200.65859 -200.65859 -0.002980418 -0.013820351 -0.0097844406 0.014663538 -200.65859 0 88100 -200.65859 -200.65859 0.00015388026 -0.00010681059 0.00042692214 0.00014152922 -200.65859 0 88173 -200.65859 -200.65859 -2.2687528e-05 -1.7816338e-05 -2.0274931e-05 -2.9971316e-05 -200.65859 0 Loop time of 4.62762 on 1 procs for 438 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.658582953 -200.658589925 -200.658589925 Force two-norm initial, final = 0.04897 3.10916e-07 Force max component initial, final = 0.0348442 1.21358e-07 Final line search alpha, max atom move = 0.5 6.06791e-08 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3529 | 4.3529 | 4.3529 | 0.0 | 94.06 Neigh | 0.016073 | 0.016073 | 0.016073 | 0.0 | 0.35 Comm | 0.071678 | 0.071678 | 0.071678 | 0.0 | 1.55 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.00 Modify | 0.00087428 | 0.00087428 | 0.00087428 | 0.0 | 0.02 Other | | 0.1859 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74090 ave 74090 max 74090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74090 Ave neighs/atom = 638.707 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 : 88173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88173 -200.6552 -200.6552 1.1908293 -8.2538235 5.8601101 5.9662014 -200.6552 0 88200 -200.65521 -200.65521 0.32182325 0.17779794 -0.60829026 1.3959621 -200.65521 0 88300 -200.65521 -200.65521 -0.077028292 -0.10739907 -0.025529606 -0.098156205 -200.65521 0 88400 -200.65521 -200.65521 -0.057524655 -0.14495367 -0.03786716 0.01024686 -200.65521 0 88500 -200.65521 -200.65521 0.019450595 0.03457352 0.010895989 0.012882274 -200.65521 0 88600 -200.65521 -200.65521 1.3316848e-05 0.0023282105 -0.0026612114 0.00037295149 -200.65521 0 88700 -200.65521 -200.65521 -5.593763e-06 -1.0302836e-05 -9.16606e-06 2.6876072e-06 -200.65521 0 88800 -200.65521 -200.65521 -2.3983688e-08 -3.3656968e-08 5.1161817e-09 -4.3410278e-08 -200.65521 0 88900 -200.65521 -200.65521 -2.8148421e-10 -9.9155439e-10 -2.7089467e-09 2.8560484e-09 -200.65521 0 88939 -200.65521 -200.65521 -4.8061644e-10 -8.9147684e-10 5.7127612e-10 -1.1216486e-09 -200.65521 0 Loop time of 8.03172 on 1 procs for 766 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.655199846 -200.65520658 -200.65520658 Force two-norm initial, final = 0.0478186 6.3094e-12 Force max component initial, final = 0.0334217 4.54176e-12 Final line search alpha, max atom move = 1 4.54176e-12 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5564 | 7.5564 | 7.5564 | 0.0 | 94.08 Neigh | 0.024179 | 0.024179 | 0.024179 | 0.0 | 0.30 Comm | 0.1155 | 0.1155 | 0.1155 | 0.0 | 1.44 Output | 0.0086224 | 0.0086224 | 0.0086224 | 0.0 | 0.11 Modify | 0.0015209 | 0.0015209 | 0.0015209 | 0.0 | 0.02 Other | | 0.3254 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74090 ave 74090 max 74090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74090 Ave neighs/atom = 638.707 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 : 88939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88939 -200.6519 -200.6519 1.0430557 -8.1215411 5.5187824 5.7319259 -200.6519 0 89000 -200.65191 -200.65191 -0.062154716 -0.12032378 -0.215967 0.14982663 -200.65191 0 89100 -200.65191 -200.65191 -0.039781274 -0.060829766 -0.058374492 -0.00013956516 -200.65191 0 89200 -200.65191 -200.65191 0.066825754 0.065937293 0.018883792 0.11565618 -200.65191 0 89300 -200.65191 -200.65191 -0.020593328 -0.0033697521 0.033657734 -0.092067965 -200.65191 0 89400 -200.65191 -200.65191 -0.00014228368 -7.2556016e-05 -0.0002802084 -7.408661e-05 -200.65191 0 89500 -200.65191 -200.65191 -0.00025990865 -0.00028029286 -0.00020517584 -0.00029425724 -200.65191 0 89600 -200.65191 -200.65191 0.00014224689 0.00032645658 6.3937298e-05 3.6346796e-05 -200.65191 0 89700 -200.65191 -200.65191 -2.7824478e-06 -3.417776e-07 -9.4600613e-06 1.4544954e-06 -200.65191 0 89800 -200.65191 -200.65191 -2.3099258e-07 -2.9181098e-07 -9.4083584e-07 5.3966907e-07 -200.65191 0 89893 -200.65191 -200.65191 -1.3881035e-10 9.6463349e-11 -2.2412552e-10 -2.8876887e-10 -200.65191 0 Loop time of 10.0887 on 1 procs for 954 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.651904701 -200.651911009 -200.651911009 Force two-norm initial, final = 0.0462736 1.6807e-12 Force max component initial, final = 0.0328864 1.16929e-12 Final line search alpha, max atom move = 1 1.16929e-12 Iterations, force evaluations = 954 1907 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4976 | 9.4976 | 9.4976 | 0.0 | 94.14 Neigh | 0.03261 | 0.03261 | 0.03261 | 0.0 | 0.32 Comm | 0.16042 | 0.16042 | 0.16042 | 0.0 | 1.59 Output | 0.00052261 | 0.00052261 | 0.00052261 | 0.0 | 0.01 Modify | 0.0018811 | 0.0018811 | 0.0018811 | 0.0 | 0.02 Other | | 0.3957 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74082 ave 74082 max 74082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74082 Ave neighs/atom = 638.638 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 : 89893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89893 -200.64871 -200.64871 1.0106156 -7.6610937 5.1618846 5.5310558 -200.64871 0 89900 -200.64871 -200.64871 0.13643542 0.19286822 -0.29886998 0.51530803 -200.64871 0 90000 -200.64871 -200.64871 -0.11357458 -0.15642946 -0.10582952 -0.078464768 -200.64871 0 90100 -200.64871 -200.64871 -0.010885365 -0.015383577 -0.024143192 0.0068706736 -200.64871 0 90200 -200.64871 -200.64871 0.012175126 0.012897752 0.013800126 0.0098274997 -200.64871 0 90300 -200.64871 -200.64871 0.0018606162 0.0053624804 -0.0016363266 0.0018556949 -200.64871 0 90362 -200.64871 -200.64871 -0.0011960214 0.0024762753 -0.0054534267 -0.00061091275 -200.64871 0 Loop time of 4.97445 on 1 procs for 469 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.648707902 -200.648713808 -200.648713808 Force two-norm initial, final = 0.043832 2.44417e-05 Force max component initial, final = 0.0310222 2.20822e-05 Final line search alpha, max atom move = 1 2.20822e-05 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6899 | 4.6899 | 4.6899 | 0.0 | 94.28 Neigh | 0.01204 | 0.01204 | 0.01204 | 0.0 | 0.24 Comm | 0.075346 | 0.075346 | 0.075346 | 0.0 | 1.51 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.01 Modify | 0.00093532 | 0.00093532 | 0.00093532 | 0.0 | 0.02 Other | | 0.1959 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74074 ave 74074 max 74074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74074 Ave neighs/atom = 638.569 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90362 -200.64562 -200.64562 1.0340168 -7.3249587 5.0563952 5.3706139 -200.64562 0 90400 -200.64562 -200.64562 0.30037731 0.36299068 -0.040663293 0.57880455 -200.64562 0 90500 -200.64562 -200.64562 0.12556964 0.092093885 0.13088431 0.15373072 -200.64562 0 90600 -200.64562 -200.64562 0.029221581 0.034452562 -0.033374055 0.086586235 -200.64562 0 90700 -200.64562 -200.64562 0.064956387 0.038378184 0.08770887 0.068782107 -200.64562 0 90800 -200.64562 -200.64562 0.016918527 0.018911951 0.0094887135 0.022354917 -200.64562 0 90900 -200.64562 -200.64562 9.693539e-05 -0.0020881027 0.0036597448 -0.0012808359 -200.64562 0 91000 -200.64562 -200.64562 -0.0005852089 -0.00058314074 -0.00084693093 -0.00032555503 -200.64562 0 91100 -200.64562 -200.64562 -6.8642112e-05 -3.0033331e-05 -0.00018198703 6.0940264e-06 -200.64562 0 91127 -200.64562 -200.64562 8.5671985e-06 2.2949737e-05 1.274115e-05 -9.9892914e-06 -200.64562 0 Loop time of 8.07669 on 1 procs for 765 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.645618469 -200.645623956 -200.645623956 Force two-norm initial, final = 0.0423207 1.1523e-07 Force max component initial, final = 0.0296613 9.29362e-08 Final line search alpha, max atom move = 1 9.29362e-08 Iterations, force evaluations = 765 1529 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6404 | 7.6404 | 7.6404 | 0.0 | 94.60 Neigh | 0.024277 | 0.024277 | 0.024277 | 0.0 | 0.30 Comm | 0.091388 | 0.091388 | 0.091388 | 0.0 | 1.13 Output | 0.00045013 | 0.00045013 | 0.00045013 | 0.0 | 0.01 Modify | 0.0097249 | 0.0097249 | 0.0097249 | 0.0 | 0.12 Other | | 0.3105 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74098 ave 74098 max 74098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74098 Ave neighs/atom = 638.776 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91127 -200.64265 -200.64265 0.87649981 -7.2201181 4.7651028 5.0845148 -200.64265 0 91200 -200.64265 -200.64265 0.0050620073 -0.035584889 0.02629649 0.024474422 -200.64265 0 91300 -200.64265 -200.64265 -0.054082117 -0.065526198 -0.031458432 -0.065261723 -200.64265 0 91400 -200.64265 -200.64265 0.0056147281 0.0073122986 0.0073429622 0.0021889234 -200.64265 0 91428 -200.64265 -200.64265 -0.0075563834 -0.0017558979 -0.010598959 -0.010314293 -200.64265 0 Loop time of 3.21974 on 1 procs for 301 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.642646665 -200.642651699 -200.642651699 Force two-norm initial, final = 0.0408492 6.04867e-05 Force max component initial, final = 0.0292371 4.29185e-05 Final line search alpha, max atom move = 1 4.29185e-05 Iterations, force evaluations = 301 602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.004 | 3.004 | 3.004 | 0.0 | 93.30 Neigh | 0.024305 | 0.024305 | 0.024305 | 0.0 | 0.75 Comm | 0.057873 | 0.057873 | 0.057873 | 0.0 | 1.80 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.00059795 | 0.00059795 | 0.00059795 | 0.0 | 0.02 Other | | 0.1327 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74106 ave 74106 max 74106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74106 Ave neighs/atom = 638.845 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91428 -200.6398 -200.6398 0.88690135 -6.6995053 4.4907757 4.8694337 -200.6398 0 91500 -200.6398 -200.6398 0.0092258241 -0.027695026 0.048967064 0.006405435 -200.6398 0 91600 -200.6398 -200.6398 0.0027956039 0.02112484 0.039332455 -0.052070483 -200.6398 0 91700 -200.6398 -200.6398 0.027314723 0.03135251 0.042812174 0.0077794854 -200.6398 0 91800 -200.6398 -200.6398 -0.001368288 -0.0015632329 -0.0014729365 -0.0010686947 -200.6398 0 91900 -200.6398 -200.6398 -0.00063229354 0.0036241589 -0.0077383811 0.0022173416 -200.6398 0 92000 -200.6398 -200.6398 -0.00039492399 0.0012992343 0.00050177526 -0.0029857815 -200.6398 0 92100 -200.6398 -200.6398 0.00060271068 1.6023322e-05 0.0009228481 0.00086926063 -200.6398 0 92200 -200.6398 -200.6398 2.9649619e-05 7.8013356e-05 5.061554e-05 -3.9680038e-05 -200.6398 0 92300 -200.6398 -200.6398 -7.2281452e-06 -8.1333552e-06 -6.025312e-06 -7.5257683e-06 -200.6398 0 92400 -200.6398 -200.6398 3.291948e-06 2.1228271e-06 4.4858523e-06 3.2671644e-06 -200.6398 0 92500 -200.6398 -200.6398 -6.4061805e-08 1.4376419e-06 1.3789349e-06 -3.0087621e-06 -200.6398 0 92550 -200.6398 -200.6398 -2.936251e-09 -6.1225486e-11 1.1356888e-08 -2.0104416e-08 -200.6398 0 Loop time of 11.835 on 1 procs for 1122 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.639800387 -200.63980498 -200.63980498 Force two-norm initial, final = 0.038362 1.96928e-10 Force max component initial, final = 0.0271291 8.14103e-11 Final line search alpha, max atom move = 1 8.14103e-11 Iterations, force evaluations = 1122 2243 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.141 | 11.141 | 11.141 | 0.0 | 94.14 Neigh | 0.024282 | 0.024282 | 0.024282 | 0.0 | 0.21 Comm | 0.185 | 0.185 | 0.185 | 0.0 | 1.56 Output | 0.00065279 | 0.00065279 | 0.00065279 | 0.0 | 0.01 Modify | 0.0022686 | 0.0022686 | 0.0022686 | 0.0 | 0.02 Other | | 0.4816 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74122 ave 74122 max 74122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74122 Ave neighs/atom = 638.983 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92550 -200.63709 -200.63709 0.91016277 -6.2694416 4.2492307 4.7506992 -200.63709 0 92600 -200.63709 -200.63709 -0.042170344 -0.18760284 0.037771073 0.02332074 -200.63709 0 92700 -200.63709 -200.63709 -0.15645953 -0.35180035 -0.04259707 -0.074981161 -200.63709 0 92800 -200.63709 -200.63709 0.0056788388 0.029854964 -0.0037872534 -0.0090311945 -200.63709 0 92900 -200.63709 -200.63709 -0.0022740046 -0.0056259229 0.012990376 -0.014186467 -200.63709 0 93000 -200.63709 -200.63709 0.00017158317 0.0016851867 0.0022037291 -0.0033741663 -200.63709 0 93100 -200.63709 -200.63709 0.00013899837 0.0039270563 0.00046312094 -0.0039731821 -200.63709 0 93200 -200.63709 -200.63709 -0.0020320155 -0.002458837 -0.0026438108 -0.00099339872 -200.63709 0 93300 -200.63709 -200.63709 0.0029697153 0.0056535758 0.0026093279 0.00064624208 -200.63709 0 93400 -200.63709 -200.63709 0.0016606568 0.00055437346 0.0029028083 0.0015247887 -200.63709 0 93500 -200.63709 -200.63709 2.9379176e-05 -0.00025370765 -0.0001002044 0.00044204958 -200.63709 0 93535 -200.63709 -200.63709 -0.00011101412 -0.00010356811 2.0972597e-06 -0.0002315715 -200.63709 0 Loop time of 10.3562 on 1 procs for 985 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.637087232 -200.637091429 -200.637091429 Force two-norm initial, final = 0.0364071 1.81857e-06 Force max component initial, final = 0.0253878 9.37727e-07 Final line search alpha, max atom move = 1 9.37727e-07 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7905 | 9.7905 | 9.7905 | 0.0 | 94.54 Neigh | 0.016197 | 0.016197 | 0.016197 | 0.0 | 0.16 Comm | 0.16979 | 0.16979 | 0.16979 | 0.0 | 1.64 Output | 0.0006001 | 0.0006001 | 0.0006001 | 0.0 | 0.01 Modify | 0.0019438 | 0.0019438 | 0.0019438 | 0.0 | 0.02 Other | | 0.3771 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74122 ave 74122 max 74122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74122 Ave neighs/atom = 638.983 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93535 -200.63451 -200.63451 0.86372715 -5.8995454 3.9849229 4.505804 -200.63451 0 93600 -200.63452 -200.63452 -0.046531487 -0.23380366 -0.21384185 0.30805105 -200.63452 0 93700 -200.63452 -200.63452 0.0012568566 0.012072454 0.0080579518 -0.016359836 -200.63452 0 93722 -200.63452 -200.63452 0.00026840077 0.0036621858 0.0025616037 -0.0054185872 -200.63452 0 Loop time of 1.99129 on 1 procs for 187 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.634514625 -200.634518412 -200.634518412 Force two-norm initial, final = 0.0343125 3.0995e-05 Force max component initial, final = 0.0238901 2.19422e-05 Final line search alpha, max atom move = 1 2.19422e-05 Iterations, force evaluations = 187 374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8822 | 1.8822 | 1.8822 | 0.0 | 94.52 Neigh | 0.020168 | 0.020168 | 0.020168 | 0.0 | 1.01 Comm | 0.020502 | 0.020502 | 0.020502 | 0.0 | 1.03 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00037646 | 0.00037646 | 0.00037646 | 0.0 | 0.02 Other | | 0.06792 | | | 3.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74130 ave 74130 max 74130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74130 Ave neighs/atom = 639.052 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93722 -200.63209 -200.63209 0.90386589 -5.2832233 3.7231631 4.2716579 -200.63209 0 93800 -200.63209 -200.63209 -0.089247604 -0.19682798 -0.088933341 0.018018514 -200.63209 0 93900 -200.63209 -200.63209 -0.011775137 -0.0099016745 -0.0089494387 -0.016474297 -200.63209 0 94000 -200.63209 -200.63209 -0.002855278 0.014410216 -0.005439592 -0.017536458 -200.63209 0 94100 -200.63209 -200.63209 -0.0042370183 -0.00074168185 -0.0023056625 -0.0096637106 -200.63209 0 94110 -200.63209 -200.63209 -0.0014331676 -0.0059055046 0.0040890809 -0.0024830789 -200.63209 0 Loop time of 4.09911 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 = -200.632090543 -200.632093892 -200.632093892 Force two-norm initial, final = 0.0315616 3.1023e-05 Force max component initial, final = 0.0213945 2.39153e-05 Final line search alpha, max atom move = 1 2.39153e-05 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8535 | 3.8535 | 3.8535 | 0.0 | 94.01 Neigh | 0.012055 | 0.012055 | 0.012055 | 0.0 | 0.29 Comm | 0.050754 | 0.050754 | 0.050754 | 0.0 | 1.24 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.01 Modify | 0.00077295 | 0.00077295 | 0.00077295 | 0.0 | 0.02 Other | | 0.1818 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74122 ave 74122 max 74122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74122 Ave neighs/atom = 638.983 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94110 -200.62982 -200.62982 0.82072597 -5.1112549 3.5394031 4.0340296 -200.62982 0 94200 -200.62982 -200.62982 0.018366805 -0.20527747 0.20865876 0.051719122 -200.62982 0 94300 -200.62982 -200.62982 0.027869959 0.089718717 0.011909135 -0.018017975 -200.62982 0 94400 -200.62982 -200.62982 -0.0071320732 -0.0068330031 -0.015778866 0.0012156499 -200.62982 0 94500 -200.62982 -200.62982 -3.2876472e-06 0.00053571908 0.0018955665 -0.0024411485 -200.62982 0 94573 -200.62982 -200.62982 6.2721221e-07 8.785965e-08 5.4062224e-07 1.2531547e-06 -200.62982 0 Loop time of 4.89218 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 = linesearch alpha is zero Energy initial, next-to-last, final = -200.629821147 -200.629824105 -200.629824105 Force two-norm initial, final = 0.0301855 1.94378e-07 Force max component initial, final = 0.0206982 3.04401e-08 Final line search alpha, max atom move = 0.5 1.52201e-08 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6088 | 4.6088 | 4.6088 | 0.0 | 94.21 Neigh | 0.028622 | 0.028622 | 0.028622 | 0.0 | 0.59 Comm | 0.0753 | 0.0753 | 0.0753 | 0.0 | 1.54 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.01 Modify | 0.00092673 | 0.00092673 | 0.00092673 | 0.0 | 0.02 Other | | 0.1783 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74114 ave 74114 max 74114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74114 Ave neighs/atom = 638.914 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94573 -200.62771 -200.62771 0.70902674 -4.7489797 3.1776934 3.6983665 -200.62771 0 94600 -200.62771 -200.62771 -0.24822448 -0.50093768 -0.20858501 -0.035150754 -200.62771 0 94700 -200.62771 -200.62771 0.0012882151 0.00017868436 0.0031227725 0.00056318848 -200.62771 0 94800 -200.62771 -200.62771 0.0038521171 0.0016000939 0.005046294 0.0049099633 -200.62771 0 94900 -200.62771 -200.62771 -0.0043406867 0.00033195957 -0.0016654351 -0.011688585 -200.62771 0 95000 -200.62771 -200.62771 0.00087228143 0.0014781015 0.00040230449 0.0007364383 -200.62771 0 95007 -200.62771 -200.62771 7.5129879e-05 -4.7288725e-05 0.00083604862 -0.00056337026 -200.62771 0 Loop time of 4.57212 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 = -200.627712324 -200.627714852 -200.627714852 Force two-norm initial, final = 0.0277262 5.65989e-06 Force max component initial, final = 0.0192313 3.3856e-06 Final line search alpha, max atom move = 1 3.3856e-06 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2989 | 4.2989 | 4.2989 | 0.0 | 94.02 Neigh | 0.0080476 | 0.0080476 | 0.0080476 | 0.0 | 0.18 Comm | 0.070976 | 0.070976 | 0.070976 | 0.0 | 1.55 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.01 Modify | 0.00084591 | 0.00084591 | 0.00084591 | 0.0 | 0.02 Other | | 0.1931 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73906 ave 73906 max 73906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73906 Ave neighs/atom = 637.121 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95007 -200.62577 -200.62577 0.68385358 -4.265679 2.9059392 3.4113005 -200.62577 0 95100 -200.62577 -200.62577 0.00069005051 -0.10816564 -0.072718696 0.18295449 -200.62577 0 95200 -200.62577 -200.62577 0.0069752163 0.0086388255 0.0060266853 0.0062601382 -200.62577 0 95300 -200.62577 -200.62577 0.0020957253 0.0030317429 0.0041657079 -0.00091027491 -200.62577 0 95400 -200.62577 -200.62577 -0.0003903455 -0.0025116978 -0.0039706877 0.005311349 -200.62577 0 95500 -200.62577 -200.62577 -0.0070006141 -0.011833633 -0.010204565 0.0010363559 -200.62577 0 95600 -200.62577 -200.62577 0.0002207839 0.0002547812 -6.1785904e-05 0.0004693564 -200.62577 0 95700 -200.62577 -200.62577 9.9231811e-05 5.8422747e-05 0.00032909386 -8.9821174e-05 -200.62577 0 95778 -200.62577 -200.62577 4.7365794e-08 -8.7542813e-08 -8.2896199e-08 3.1253639e-07 -200.62577 0 Loop time of 8.15817 on 1 procs for 771 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.625769242 -200.625771477 -200.625771477 Force two-norm initial, final = 0.0252074 6.52269e-09 Force max component initial, final = 0.0172743 1.26563e-09 Final line search alpha, max atom move = 0.5 6.32815e-10 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6341 | 7.6341 | 7.6341 | 0.0 | 93.58 Neigh | 0.020511 | 0.020511 | 0.020511 | 0.0 | 0.25 Comm | 0.12418 | 0.12418 | 0.12418 | 0.0 | 1.52 Output | 0.0004189 | 0.0004189 | 0.0004189 | 0.0 | 0.01 Modify | 0.0015748 | 0.0015748 | 0.0015748 | 0.0 | 0.02 Other | | 0.3774 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73890 ave 73890 max 73890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73890 Ave neighs/atom = 636.983 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95778 -200.624 -200.624 0.59684512 -3.9499493 2.6308986 3.109586 -200.624 0 95800 -200.624 -200.624 -0.089645059 -0.064381596 0.017000776 -0.22155436 -200.624 0 95900 -200.624 -200.624 -0.047664672 -0.016710177 -0.070414498 -0.055869342 -200.624 0 96000 -200.624 -200.624 -0.021154038 -0.013076874 -0.013809617 -0.036575623 -200.624 0 96100 -200.624 -200.624 -0.0097718517 -0.011301924 -0.0062108373 -0.011802793 -200.624 0 96200 -200.624 -200.624 -9.3401726e-05 -0.0017983314 0.0019524956 -0.00043436942 -200.624 0 96300 -200.624 -200.624 0.00064250101 0.0010902728 0.00070465676 0.0001325735 -200.624 0 96400 -200.624 -200.624 -0.0012851926 0.0027082972 -0.00048824761 -0.0060756275 -200.624 0 96500 -200.624 -200.624 1.3608203e-06 5.0922119e-05 -1.3802638e-06 -4.5459395e-05 -200.624 0 96600 -200.624 -200.624 3.9852717e-07 5.1804352e-07 3.5185706e-07 3.2568093e-07 -200.624 0 96700 -200.624 -200.624 -4.2760883e-09 7.0699645e-09 7.9969231e-09 -2.7895152e-08 -200.624 0 96800 -200.624 -200.624 -5.9886217e-08 -1.285009e-07 -2.2827985e-08 -2.8329763e-08 -200.624 0 96900 -200.624 -200.624 5.4561426e-10 -5.4208358e-11 8.7367008e-10 8.1738106e-10 -200.624 0 97000 -200.624 -200.624 -4.9798122e-10 6.923871e-10 -1.906911e-10 -1.9956397e-09 -200.624 0 97023 -200.624 -200.624 -2.7686631e-11 1.4902474e-10 -3.685513e-10 1.3646667e-10 -200.624 0 Loop time of 13.1067 on 1 procs for 1245 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.623997408 -200.623999198 -200.623999198 Force two-norm initial, final = 0.0231162 1.87908e-12 Force max component initial, final = 0.0159957 1.49247e-12 Final line search alpha, max atom move = 1 1.49247e-12 Iterations, force evaluations = 1245 2489 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.406 | 12.406 | 12.406 | 0.0 | 94.65 Neigh | 0.01632 | 0.01632 | 0.01632 | 0.0 | 0.12 Comm | 0.18179 | 0.18179 | 0.18179 | 0.0 | 1.39 Output | 0.00075865 | 0.00075865 | 0.00075865 | 0.0 | 0.01 Modify | 0.0024557 | 0.0024557 | 0.0024557 | 0.0 | 0.02 Other | | 0.4997 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73898 ave 73898 max 73898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73898 Ave neighs/atom = 637.052 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 : 97023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97023 -200.6224 -200.6224 0.53859633 -3.542093 2.3552664 2.8026157 -200.6224 0 97100 -200.6224 -200.6224 -0.053810144 0.0013387968 -0.12577189 -0.03699734 -200.6224 0 97200 -200.6224 -200.6224 0.00027564381 0.0026973832 0.0034735145 -0.0053439663 -200.6224 0 97300 -200.6224 -200.6224 -0.0063457537 0.001810333 0.0003230143 -0.021170608 -200.6224 0 97400 -200.6224 -200.6224 0.0012312697 -0.00060169165 -0.00032724727 0.004622748 -200.6224 0 97500 -200.6224 -200.6224 0.0009235201 0.0026567115 0.00021392406 -0.00010007525 -200.6224 0 97600 -200.6224 -200.6224 0.00047666598 -0.00042696185 0.00070913363 0.0011478262 -200.6224 0 97700 -200.6224 -200.6224 -0.00027351359 0.00038602901 -0.00022505631 -0.00098151346 -200.6224 0 97781 -200.6224 -200.6224 -0.00094527703 -0.0018292787 -0.0014978779 0.00049132556 -200.6224 0 Loop time of 7.97196 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 = -200.622400715 -200.622402182 -200.622402182 Force two-norm initial, final = 0.0207553 1.0027e-05 Force max component initial, final = 0.0143441 7.40807e-06 Final line search alpha, max atom move = 1 7.40807e-06 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4714 | 7.4714 | 7.4714 | 0.0 | 93.72 Neigh | 0.004019 | 0.004019 | 0.004019 | 0.0 | 0.05 Comm | 0.12981 | 0.12981 | 0.12981 | 0.0 | 1.63 Output | 0.000386 | 0.000386 | 0.000386 | 0.0 | 0.00 Modify | 0.0015175 | 0.0015175 | 0.0015175 | 0.0 | 0.02 Other | | 0.3649 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73898 ave 73898 max 73898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73898 Ave neighs/atom = 637.052 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 : 97781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97781 -200.62098 -200.62098 0.35802169 -3.3702214 2.0720609 2.3722256 -200.62098 0 97800 -200.62098 -200.62098 -0.21806779 -0.031247793 0.041715676 -0.66467125 -200.62098 0 97900 -200.62099 -200.62099 0.033178888 -0.10654088 0.061410335 0.14466721 -200.62099 0 98000 -200.62099 -200.62099 -0.026041958 -0.024599722 -0.03439975 -0.019126403 -200.62099 0 98100 -200.62099 -200.62099 0.001134987 -0.0016925196 0.00029891809 0.0047985626 -200.62099 0 98200 -200.62099 -200.62099 -0.00027233583 -0.00021968186 -0.00028857015 -0.00030875549 -200.62099 0 98300 -200.62099 -200.62099 1.186987e-06 2.0469197e-06 4.7176571e-07 1.0422755e-06 -200.62099 0 98400 -200.62099 -200.62099 4.7393771e-07 3.2511118e-06 -1.6598169e-06 -1.6948174e-07 -200.62099 0 98500 -200.62099 -200.62099 3.1594205e-09 -1.5361493e-08 1.9456899e-08 5.3828555e-09 -200.62099 0 98600 -200.62099 -200.62099 -1.8872545e-08 -2.1447356e-08 -1.1941178e-08 -2.3229101e-08 -200.62099 0 98700 -200.62099 -200.62099 1.1147212e-10 -6.2333605e-11 3.7501301e-10 2.1736953e-11 -200.62099 0 98715 -200.62099 -200.62099 1.2448525e-10 9.3710215e-10 -1.3928126e-10 -4.2436514e-10 -200.62099 0 Loop time of 9.86101 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 = -200.620983981 -200.620985111 -200.620985111 Force two-norm initial, final = 0.0187911 4.5345e-12 Force max component initial, final = 0.0136482 3.79501e-12 Final line search alpha, max atom move = 1 3.79501e-12 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2844 | 9.2844 | 9.2844 | 0.0 | 94.15 Neigh | 0.024527 | 0.024527 | 0.024527 | 0.0 | 0.25 Comm | 0.15652 | 0.15652 | 0.15652 | 0.0 | 1.59 Output | 0.0005424 | 0.0005424 | 0.0005424 | 0.0 | 0.01 Modify | 0.0018561 | 0.0018561 | 0.0018561 | 0.0 | 0.02 Other | | 0.3931 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73898 ave 73898 max 73898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73898 Ave neighs/atom = 637.052 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 : 98715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98715 -200.61975 -200.61975 0.4755598 -2.5674904 1.8027383 2.1914315 -200.61975 0 98800 -200.61975 -200.61975 0.041771166 0.032011146 0.030542958 0.062759395 -200.61975 0 98900 -200.61975 -200.61975 0.016446364 -0.009210255 0.034773045 0.023776302 -200.61975 0 99000 -200.61975 -200.61975 -0.0015553855 0.0010211982 -0.012723924 0.0070365689 -200.61975 0 99100 -200.61975 -200.61975 0.00073784758 0.00082047325 0.00065996196 0.00073310754 -200.61975 0 99200 -200.61975 -200.61975 -2.8892978e-06 -1.4123599e-05 1.5239601e-06 3.9317451e-06 -200.61975 0 99218 -200.61975 -200.61975 1.5832277e-08 -2.6396455e-07 4.1301434e-07 -1.0155296e-07 -200.61975 0 Loop time of 5.31316 on 1 procs for 503 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.619751462 -200.619752355 -200.619752355 Force two-norm initial, final = 0.0156012 4.18084e-09 Force max component initial, final = 0.0103974 1.67256e-09 Final line search alpha, max atom move = 1 1.67256e-09 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9749 | 4.9749 | 4.9749 | 0.0 | 93.63 Neigh | 0.004005 | 0.004005 | 0.004005 | 0.0 | 0.08 Comm | 0.10324 | 0.10324 | 0.10324 | 0.0 | 1.94 Output | 0.000319 | 0.000319 | 0.000319 | 0.0 | 0.01 Modify | 0.0010171 | 0.0010171 | 0.0010171 | 0.0 | 0.02 Other | | 0.2297 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73898 ave 73898 max 73898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73898 Ave neighs/atom = 637.052 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 : 99218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99218 -200.61871 -200.61871 0.35325571 -2.1914081 1.4635738 1.7876014 -200.61871 0 99300 -200.61871 -200.61871 0.021757768 0.04280365 0.0084016315 0.014068022 -200.61871 0 99400 -200.61871 -200.61871 -0.0053388998 -0.025456074 0.0040544305 0.0053849441 -200.61871 0 99500 -200.61871 -200.61871 0.028101237 0.03477658 0.025816373 0.023710759 -200.61871 0 99600 -200.61871 -200.61871 0.035415116 0.041103332 0.030162315 0.034979702 -200.61871 0 99700 -200.61871 -200.61871 0.0075581097 0.013832331 0.00068603969 0.0081559584 -200.61871 0 99800 -200.61871 -200.61871 0.00064173675 -0.0048086412 0.0095119488 -0.0027780973 -200.61871 0 99900 -200.61871 -200.61871 -0.0012094258 0.00037979529 -0.0019304166 -0.002077656 -200.61871 0 100000 -200.61871 -200.61871 5.5238383e-06 -1.018107e-06 9.9960385e-06 7.5935832e-06 -200.61871 0 100100 -200.61871 -200.61871 -7.4269526e-07 -5.8057534e-07 -9.1845072e-07 -7.2905971e-07 -200.61871 0 100179 -200.61871 -200.61871 6.2198981e-09 -3.0337655e-08 7.0708932e-08 -2.1711583e-08 -200.61871 0 Loop time of 10.0633 on 1 procs for 961 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.618705612 -200.618706245 -200.618706245 Force two-norm initial, final = 0.0129864 3.25538e-10 Force max component initial, final = 0.00887448 2.86346e-10 Final line search alpha, max atom move = 1 2.86346e-10 Iterations, force evaluations = 961 1921 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4868 | 9.4868 | 9.4868 | 0.0 | 94.27 Neigh | 0.004015 | 0.004015 | 0.004015 | 0.0 | 0.04 Comm | 0.16687 | 0.16687 | 0.16687 | 0.0 | 1.66 Output | 0.00051308 | 0.00051308 | 0.00051308 | 0.0 | 0.01 Modify | 0.0018957 | 0.0018957 | 0.0018957 | 0.0 | 0.02 Other | | 0.4032 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73874 ave 73874 max 73874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73874 Ave neighs/atom = 636.845 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 : 100179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100179 -200.61785 -200.61785 0.28975111 -1.879137 1.2404611 1.5079292 -200.61785 0 100200 -200.61785 -200.61785 0.0094682323 0.005751823 -0.01732446 0.039977334 -200.61785 0 100300 -200.61785 -200.61785 0.052000319 0.087781696 0.085581929 -0.017362668 -200.61785 0 100400 -200.61785 -200.61785 -0.0081565879 -0.0069799502 0.0017838588 -0.019273672 -200.61785 0 100500 -200.61785 -200.61785 -0.017707739 -0.023039329 -0.0035869912 -0.026496897 -200.61785 0 100600 -200.61785 -200.61785 -0.0041814099 -0.013576996 -0.0064040282 0.0074367946 -200.61785 0 100700 -200.61785 -200.61785 -6.6665588e-06 -1.2552972e-05 -1.0532259e-05 3.0855538e-06 -200.61785 0 100800 -200.61785 -200.61785 -6.223372e-06 -1.2387767e-05 -4.7097306e-06 -1.5726189e-06 -200.61785 0 100851 -200.61785 -200.61785 2.1715002e-07 8.1173059e-07 -3.4879629e-07 1.8851577e-07 -200.61785 0 Loop time of 7.08307 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 = -200.617848914 -200.617849371 -200.617849371 Force two-norm initial, final = 0.01105 3.68415e-09 Force max component initial, final = 0.00760991 3.28729e-09 Final line search alpha, max atom move = 1 3.28729e-09 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.647 | 6.647 | 6.647 | 0.0 | 93.84 Neigh | 0.0039968 | 0.0039968 | 0.0039968 | 0.0 | 0.06 Comm | 0.14554 | 0.14554 | 0.14554 | 0.0 | 2.05 Output | 0.00039625 | 0.00039625 | 0.00039625 | 0.0 | 0.01 Modify | 0.0013421 | 0.0013421 | 0.0013421 | 0.0 | 0.02 Other | | 0.2848 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73890 ave 73890 max 73890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73890 Ave neighs/atom = 636.983 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 : 100851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100851 -200.61718 -200.61718 0.046596498 -1.568801 0.84491879 0.86367168 -200.61718 0 100900 -200.61718 -200.61718 -0.0030680165 0.011630612 0.00015159829 -0.02098626 -200.61718 0 101000 -200.61718 -200.61718 -0.008236946 0.0052855343 -0.0037030236 -0.026293349 -200.61718 0 101100 -200.61718 -200.61718 -0.0061099439 0.013655713 -0.008083108 -0.023902437 -200.61718 0 101200 -200.61718 -200.61718 -0.0080684774 -0.010711494 -0.013370697 -0.00012324071 -200.61718 0 101300 -200.61718 -200.61718 0.00027995468 0.0003573222 0.00044738097 3.516086e-05 -200.61718 0 101400 -200.61718 -200.61718 7.488825e-07 7.48841e-07 1.4795951e-06 1.8211386e-08 -200.61718 0 101500 -200.61718 -200.61718 4.8930407e-08 1.2155533e-07 1.303648e-07 -1.0512891e-07 -200.61718 0 101578 -200.61718 -200.61718 -2.4324211e-09 5.6388174e-09 -1.194208e-08 -9.9400103e-10 -200.61718 0 Loop time of 7.63298 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 = -200.617183526 -200.617183815 -200.617183815 Force two-norm initial, final = 0.00808637 5.75595e-11 Force max component initial, final = 0.00635316 4.83615e-11 Final line search alpha, max atom move = 1 4.83615e-11 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1328 | 7.1328 | 7.1328 | 0.0 | 93.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14211 | 0.14211 | 0.14211 | 0.0 | 1.86 Output | 0.00042176 | 0.00042176 | 0.00042176 | 0.0 | 0.01 Modify | 0.0014594 | 0.0014594 | 0.0014594 | 0.0 | 0.02 Other | | 0.3562 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73890 ave 73890 max 73890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73890 Ave neighs/atom = 636.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101578 -200.61671 -200.61671 0.070840496 -1.1054695 0.66877465 0.64921636 -200.61671 0 101600 -200.61671 -200.61671 -0.10484616 -0.011557866 -0.15562405 -0.14735655 -200.61671 0 101700 -200.61671 -200.61671 -0.00089357612 -0.00048846764 -0.0012899044 -0.00090235627 -200.61671 0 101800 -200.61671 -200.61671 -0.00026191958 0.00076324676 -0.001194687 -0.0003543185 -200.61671 0 101900 -200.61671 -200.61671 0.0026532845 0.0039718404 0.0015942481 0.002393765 -200.61671 0 101960 -200.61671 -200.61671 6.3080257e-07 4.8777508e-06 -2.2141153e-06 -7.7122783e-07 -200.61671 0 Loop time of 4.04404 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 = linesearch alpha is zero Energy initial, next-to-last, final = -200.616711492 -200.616711657 -200.616711657 Force two-norm initial, final = 0.00590975 4.90815e-07 Force max component initial, final = 0.00447681 9.66408e-08 Final line search alpha, max atom move = 0.5 4.83204e-08 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8227 | 3.8227 | 3.8227 | 0.0 | 94.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081892 | 0.081892 | 0.081892 | 0.0 | 2.03 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.01 Modify | 0.00076079 | 0.00076079 | 0.00076079 | 0.0 | 0.02 Other | | 0.1385 | | | 3.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73890 ave 73890 max 73890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73890 Ave neighs/atom = 636.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101960 -200.61643 -200.61643 0.064538703 -0.51884208 0.45627367 0.25618452 -200.61643 0 102000 -200.61643 -200.61643 0.0006082087 -0.0016953892 0.0052606076 -0.0017405922 -200.61643 0 102100 -200.61643 -200.61643 0.00068848291 0.0033177239 0.0023751172 -0.0036273924 -200.61643 0 102200 -200.61643 -200.61643 0.0013518896 0.0013587493 0.0021889509 0.00050796872 -200.61643 0 102300 -200.61643 -200.61643 0.00028146649 0.00040401097 0.00036697089 7.3417618e-05 -200.61643 0 102373 -200.61643 -200.61643 4.0528751e-09 -7.8593363e-08 8.7677555e-08 3.0744327e-09 -200.61643 0 Loop time of 4.34804 on 1 procs for 413 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.616434296 -200.6164344 -200.6164344 Force two-norm initial, final = 0.00304804 1.09356e-08 Force max component initial, final = 0.00210115 3.06533e-09 Final line search alpha, max atom move = 0.5 1.53267e-09 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1238 | 4.1238 | 4.1238 | 0.0 | 94.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052012 | 0.052012 | 0.052012 | 0.0 | 1.20 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.01 Modify | 0.00082302 | 0.00082302 | 0.00082302 | 0.0 | 0.02 Other | | 0.1711 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73890 ave 73890 max 73890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73890 Ave neighs/atom = 636.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102373 -200.61635 -200.61635 0.029344334 -0.17584464 0.11502526 0.14885238 -200.61635 0 102400 -200.61635 -200.61635 -0.0027801713 0.002889955 -0.0047815595 -0.0064489094 -200.61635 0 102500 -200.61635 -200.61635 -0.016778421 -0.014684413 -0.013136338 -0.022514512 -200.61635 0 102600 -200.61635 -200.61635 0.0091506962 0.016362198 0.0037325119 0.0073573791 -200.61635 0 102700 -200.61635 -200.61635 0.0029626797 0.0086901462 0.003514867 -0.0033169742 -200.61635 0 102800 -200.61635 -200.61635 1.9544386e-05 0.00027432499 0.00015115565 -0.00036684747 -200.61635 0 102900 -200.61635 -200.61635 8.9148319e-07 1.9212317e-06 -8.9181137e-08 8.4239898e-07 -200.61635 0 103000 -200.61635 -200.61635 8.6511623e-09 1.5443605e-08 3.2084611e-09 7.3014214e-09 -200.61635 0 103100 -200.61635 -200.61635 -9.675397e-10 -2.5917405e-10 1.7489546e-12 -2.645194e-09 -200.61635 0 103200 -200.61635 -200.61635 1.8579483e-10 2.5244499e-10 3.1534349e-10 -1.0403979e-11 -200.61635 0 103205 -200.61635 -200.61635 -5.2090285e-10 -7.3151771e-10 -5.2466563e-10 -3.065252e-10 -200.61635 0 Loop time of 8.7408 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 = -200.616351548 -200.616351607 -200.616351607 Force two-norm initial, final = 0.00115129 3.92656e-12 Force max component initial, final = 0.000712118 2.96243e-12 Final line search alpha, max atom move = 1 2.96243e-12 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2414 | 8.2414 | 8.2414 | 0.0 | 94.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12885 | 0.12885 | 0.12885 | 0.0 | 1.47 Output | 0.0087092 | 0.0087092 | 0.0087092 | 0.0 | 0.10 Modify | 0.0016153 | 0.0016153 | 0.0016153 | 0.0 | 0.02 Other | | 0.3602 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73882 ave 73882 max 73882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73882 Ave neighs/atom = 636.914 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 : 103205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103205 -200.61646 -200.61646 -0.035451858 0.2522161 -0.16622938 -0.1923423 -200.61646 0 103300 -200.61646 -200.61646 0.005236204 0.0096115946 0.0086378082 -0.0025407907 -200.61646 0 103400 -200.61646 -200.61646 -0.022882176 -0.0044909132 -0.030177119 -0.033978497 -200.61646 0 103482 -200.61646 -200.61646 0.0020654579 0.00099039969 0.0020441469 0.0031618272 -200.61646 0 Loop time of 2.91082 on 1 procs for 277 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.616463151 -200.616463213 -200.616463213 Force two-norm initial, final = 0.00153431 1.83729e-05 Force max component initial, final = 0.0010214 1.28045e-05 Final line search alpha, max atom move = 1 1.28045e-05 Iterations, force evaluations = 277 554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7309 | 2.7309 | 2.7309 | 0.0 | 93.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07833 | 0.07833 | 0.07833 | 0.0 | 2.69 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.00 Modify | 0.00056124 | 0.00056124 | 0.00056124 | 0.0 | 0.02 Other | | 0.1009 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73906 ave 73906 max 73906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73906 Ave neighs/atom = 637.121 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 : 103482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103482 -200.61677 -200.61677 -0.15805329 0.56771451 -0.5054629 -0.53641147 -200.61677 0 103500 -200.61677 -200.61677 -0.028500838 -0.021442881 -0.076280686 0.012221053 -200.61677 0 103600 -200.61677 -200.61677 -0.020459186 -0.0018553272 -0.022349656 -0.037172576 -200.61677 0 103700 -200.61677 -200.61677 -0.0085779593 -0.0078485398 0.00043960462 -0.018324943 -200.61677 0 103800 -200.61677 -200.61677 -0.0061332257 -0.0080273445 -0.0049558227 -0.0054165099 -200.61677 0 103900 -200.61677 -200.61677 -6.6463501e-05 -0.00013018338 -0.00012785126 5.864414e-05 -200.61677 0 103908 -200.61677 -200.61677 -9.877782e-07 -3.7948078e-06 2.2744823e-05 -2.191335e-05 -200.61677 0 Loop time of 4.49158 on 1 procs for 426 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.616769148 -200.616769257 -200.616769257 Force two-norm initial, final = 0.00382364 4.56726e-07 Force max component initial, final = 0.00229907 9.70083e-08 Final line search alpha, max atom move = 0.5 4.85042e-08 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2605 | 4.2605 | 4.2605 | 0.0 | 94.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062142 | 0.062142 | 0.062142 | 0.0 | 1.38 Output | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.01 Modify | 0.00084472 | 0.00084472 | 0.00084472 | 0.0 | 0.02 Other | | 0.1678 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73914 ave 73914 max 73914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73914 Ave neighs/atom = 637.19 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 : 103908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103908 -200.61727 -200.61727 -0.076548617 1.180991 -0.71962912 -0.69100772 -200.61727 0 104000 -200.61727 -200.61727 0.0018857455 0.0069525444 -0.0020950335 0.00079972556 -200.61727 0 104100 -200.61727 -200.61727 -0.0036856276 -0.016866664 0.0064327446 -0.0006229637 -200.61727 0 104200 -200.61727 -200.61727 0.0028520784 -0.0051268406 -0.0027102509 0.016393327 -200.61727 0 104300 -200.61727 -200.61727 -0.00024446543 0.0037106783 -0.0049316082 0.00048753369 -200.61727 0 104400 -200.61727 -200.61727 -3.2944614e-06 -3.3593299e-05 4.0383513e-05 -1.6673598e-05 -200.61727 0 104500 -200.61727 -200.61727 -1.8187653e-07 6.4225681e-08 -8.5100182e-07 2.4114657e-07 -200.61727 0 104600 -200.61727 -200.61727 -4.9273572e-08 -3.9839361e-07 4.3978201e-07 -1.8920911e-07 -200.61727 0 104700 -200.61727 -200.61727 -2.3041148e-09 -3.6960909e-09 3.4242433e-09 -6.6404968e-09 -200.61727 0 104800 -200.61727 -200.61727 -8.963778e-10 2.26351e-11 -1.0797822e-09 -1.6319863e-09 -200.61727 0 104900 -200.61727 -200.61727 8.0690105e-10 -7.675214e-10 1.0778476e-09 2.110377e-09 -200.61727 0 105000 -200.61727 -200.61727 2.0334763e-10 9.3211994e-10 3.9217919e-10 -7.1425623e-10 -200.61727 0 105082 -200.61727 -200.61727 7.7997989e-11 -8.2893941e-11 2.1295236e-10 1.0393555e-10 -200.61727 0 Loop time of 12.384 on 1 procs for 1174 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.617269557 -200.617269738 -200.617269738 Force two-norm initial, final = 0.00631633 1.19338e-12 Force max component initial, final = 0.00478265 8.62395e-13 Final line search alpha, max atom move = 1 8.62395e-13 Iterations, force evaluations = 1174 2348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.609 | 11.609 | 11.609 | 0.0 | 93.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19968 | 0.19968 | 0.19968 | 0.0 | 1.61 Output | 0.00067496 | 0.00067496 | 0.00067496 | 0.0 | 0.01 Modify | 0.0023611 | 0.0023611 | 0.0023611 | 0.0 | 0.02 Other | | 0.5725 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73914 ave 73914 max 73914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73914 Ave neighs/atom = 637.19 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 : 105082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105082 -200.61796 -200.61796 -0.230099 1.530127 -1.009609 -1.210815 -200.61796 0 105100 -200.61796 -200.61796 -0.042297182 -0.040574301 -0.068493959 -0.017823284 -200.61796 0 105200 -200.61796 -200.61796 0.012894614 0.0090155859 0.0061759209 0.023492336 -200.61796 0 105300 -200.61796 -200.61796 -0.0058810934 0.0018152081 -0.00099628339 -0.018462205 -200.61796 0 105400 -200.61796 -200.61796 0.011428422 -0.010904206 0.004393382 0.040796089 -200.61796 0 105500 -200.61796 -200.61796 -0.00026398887 -0.00075069605 0.00036632862 -0.0004075992 -200.61796 0 105600 -200.61796 -200.61796 -7.8452677e-06 5.1293089e-06 -2.2927993e-05 -5.737119e-06 -200.61796 0 105700 -200.61796 -200.61796 -2.800618e-05 -6.4402892e-05 -3.3026348e-05 1.34107e-05 -200.61796 0 105723 -200.61796 -200.61796 4.8819869e-06 -1.8501244e-06 1.0971446e-05 5.524639e-06 -200.61796 0 Loop time of 6.74765 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 = -200.617962126 -200.617962446 -200.617962446 Force two-norm initial, final = 0.00896313 7.83872e-08 Force max component initial, final = 0.00619654 4.44311e-08 Final line search alpha, max atom move = 1 4.44311e-08 Iterations, force evaluations = 641 1281 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.412 | 6.412 | 6.412 | 0.0 | 95.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083887 | 0.083887 | 0.083887 | 0.0 | 1.24 Output | 0.00039029 | 0.00039029 | 0.00039029 | 0.0 | 0.01 Modify | 0.0012543 | 0.0012543 | 0.0012543 | 0.0 | 0.02 Other | | 0.2501 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73914 ave 73914 max 73914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73914 Ave neighs/atom = 637.19 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 : 105723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105723 -200.61885 -200.61885 -0.29344947 1.9535369 -1.2894085 -1.5444768 -200.61885 0 105800 -200.61885 -200.61885 -0.028819094 -0.054299379 -0.1168897 0.084731792 -200.61885 0 105900 -200.61885 -200.61885 0.00033221732 0.01532087 0.00017699399 -0.014501212 -200.61885 0 106000 -200.61885 -200.61885 0.0055619086 0.005671785 0.010662155 0.00035178547 -200.61885 0 106082 -200.61885 -200.61885 0.0001980127 0.0003211477 -0.00038653711 0.00065942752 -200.61885 0 Loop time of 3.79013 on 1 procs for 359 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.618845062 -200.618845547 -200.618845547 Force two-norm initial, final = 0.0114346 1.78141e-05 Force max component initial, final = 0.0079112 4.03161e-06 Final line search alpha, max atom move = 1 4.03161e-06 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5784 | 3.5784 | 3.5784 | 0.0 | 94.41 Neigh | 0.0081213 | 0.0081213 | 0.0081213 | 0.0 | 0.21 Comm | 0.062928 | 0.062928 | 0.062928 | 0.0 | 1.66 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.00 Modify | 0.00071454 | 0.00071454 | 0.00071454 | 0.0 | 0.02 Other | | 0.1398 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73914 ave 73914 max 73914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73914 Ave neighs/atom = 637.19 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 : 106082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106082 -200.61992 -200.61992 -0.41625919 2.2608829 -1.6295555 -1.880105 -200.61992 0 106100 -200.61992 -200.61992 -0.2007645 -0.34399467 0.30448499 -0.56278382 -200.61992 0 106200 -200.61992 -200.61992 0.035952195 0.065803982 0.026122609 0.015929994 -200.61992 0 106300 -200.61992 -200.61992 0.0060544259 0.010331033 0.0064619765 0.0013702686 -200.61992 0 106400 -200.61992 -200.61992 -0.0026655491 -0.00034617626 -0.014112983 0.0064625123 -200.61992 0 106500 -200.61992 -200.61992 -2.6253032e-05 -0.0001311078 -0.0003852948 0.0004376435 -200.61992 0 106600 -200.61992 -200.61992 -2.3511671e-09 -1.4956214e-08 1.2940216e-08 -5.0375031e-09 -200.61992 0 106607 -200.61992 -200.61992 -2.8234219e-09 -1.3495712e-08 4.1991486e-09 8.2629753e-10 -200.61992 0 Loop time of 5.57422 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 = -200.619916895 -200.619917583 -200.619917583 Force two-norm initial, final = 0.0137065 1.03452e-10 Force max component initial, final = 0.00915583 5.46523e-11 Final line search alpha, max atom move = 1 5.46523e-11 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2654 | 5.2654 | 5.2654 | 0.0 | 94.46 Neigh | 0.0080786 | 0.0080786 | 0.0080786 | 0.0 | 0.14 Comm | 0.080628 | 0.080628 | 0.080628 | 0.0 | 1.45 Output | 0.00037098 | 0.00037098 | 0.00037098 | 0.0 | 0.01 Modify | 0.0010343 | 0.0010343 | 0.0010343 | 0.0 | 0.02 Other | | 0.2187 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73930 ave 73930 max 73930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73930 Ave neighs/atom = 637.328 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 : 106607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106607 -200.62118 -200.62118 -0.35981729 2.8753742 -1.8452799 -2.1095462 -200.62118 0 106700 -200.62118 -200.62118 -0.077007413 -0.024939123 -0.026094977 -0.17998814 -200.62118 0 106800 -200.62118 -200.62118 -0.0082983652 0.0064966879 0.0046528718 -0.036044655 -200.62118 0 106900 -200.62118 -200.62118 -0.00097894975 -0.0039694711 -0.006490416 0.0075230379 -200.62118 0 106972 -200.62118 -200.62118 -0.0010753485 -0.0020833249 -0.0012818235 0.00013910293 -200.62118 0 Loop time of 3.84822 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 = -200.621175174 -200.621176082 -200.621176082 Force two-norm initial, final = 0.0163635 1.4423e-05 Force max component initial, final = 0.0116443 8.43659e-06 Final line search alpha, max atom move = 1 8.43659e-06 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6081 | 3.6081 | 3.6081 | 0.0 | 93.76 Neigh | 0.0080149 | 0.0080149 | 0.0080149 | 0.0 | 0.21 Comm | 0.055944 | 0.055944 | 0.055944 | 0.0 | 1.45 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.00 Modify | 0.00073242 | 0.00073242 | 0.00073242 | 0.0 | 0.02 Other | | 0.1752 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73930 ave 73930 max 73930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73930 Ave neighs/atom = 637.328 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 : 106972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106972 -200.62262 -200.62262 -0.48265412 3.1980684 -2.1261155 -2.5199152 -200.62262 0 107000 -200.62262 -200.62262 0.044685329 0.053524045 0.053120706 0.027411235 -200.62262 0 107100 -200.62262 -200.62262 -0.0054108315 -0.0053903349 0.0050222455 -0.015864405 -200.62262 0 107200 -200.62262 -200.62262 -0.0029605384 -0.0046783006 -0.0044706528 0.00026733808 -200.62262 0 107300 -200.62262 -200.62262 -0.00034353584 -0.00014245304 0.0001679264 -0.0010560809 -200.62262 0 107400 -200.62262 -200.62262 0.00018005943 0.00013874006 0.00046572506 -6.4286839e-05 -200.62262 0 107500 -200.62262 -200.62262 6.4285096e-07 6.0900892e-05 -1.6234346e-05 -4.2737992e-05 -200.62262 0 107600 -200.62262 -200.62262 -4.1548165e-05 9.7164299e-06 -4.6201262e-05 -8.8159662e-05 -200.62262 0 107606 -200.62262 -200.62262 -0.00011180473 -0.00020333685 0.00012376555 -0.00025584287 -200.62262 0 Loop time of 6.71224 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 = -200.622617228 -200.62261844 -200.62261844 Force two-norm initial, final = 0.0187174 1.46191e-06 Force max component initial, final = 0.012951 1.03608e-06 Final line search alpha, max atom move = 1 1.03608e-06 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3278 | 6.3278 | 6.3278 | 0.0 | 94.27 Neigh | 0.0080352 | 0.0080352 | 0.0080352 | 0.0 | 0.12 Comm | 0.10894 | 0.10894 | 0.10894 | 0.0 | 1.62 Output | 0.00039601 | 0.00039601 | 0.00039601 | 0.0 | 0.01 Modify | 0.0012829 | 0.0012829 | 0.0012829 | 0.0 | 0.02 Other | | 0.2658 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73930 ave 73930 max 73930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73930 Ave neighs/atom = 637.328 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 : 107606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107606 -200.62424 -200.62424 -0.42198292 3.7196351 -2.3577646 -2.6278193 -200.62424 0 107700 -200.62424 -200.62424 -0.082812289 -0.011469274 0.059107662 -0.29607525 -200.62424 0 107800 -200.62424 -200.62424 0.0013487844 0.0010228613 -0.00045091234 0.0034744043 -200.62424 0 107900 -200.62424 -200.62424 0.005695802 0.005341541 0.0076480672 0.0040977979 -200.62424 0 107961 -200.62424 -200.62424 -6.1751245e-08 -1.8012473e-05 1.5649731e-05 2.1774884e-06 -200.62424 0 Loop time of 3.7637 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.624238291 -200.624239745 -200.624239745 Force two-norm initial, final = 0.0208981 1.21372e-06 Force max component initial, final = 0.0150631 2.31736e-07 Final line search alpha, max atom move = 0.5 1.15868e-07 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.53 | 3.53 | 3.53 | 0.0 | 93.79 Neigh | 0.0081861 | 0.0081861 | 0.0081861 | 0.0 | 0.22 Comm | 0.063602 | 0.063602 | 0.063602 | 0.0 | 1.69 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.00 Modify | 0.00069618 | 0.00069618 | 0.00069618 | 0.0 | 0.02 Other | | 0.161 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73930 ave 73930 max 73930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73930 Ave neighs/atom = 637.328 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 : 107961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107961 -200.62604 -200.62604 -0.78015833 3.8094944 -2.6998885 -3.4500809 -200.62604 0 108000 -200.62604 -200.62604 0.22957363 0.19640048 0.32458336 0.16773704 -200.62604 0 108100 -200.62604 -200.62604 0.086018793 0.13384087 0.077416956 0.046798549 -200.62604 0 108200 -200.62604 -200.62604 -0.026620017 -0.044289894 -0.0031702517 -0.032399905 -200.62604 0 108300 -200.62604 -200.62604 -0.012084145 -0.0016180589 -0.015224122 -0.019410252 -200.62604 0 108400 -200.62604 -200.62604 -0.0094661416 -0.0088949952 -0.011044637 -0.0084587924 -200.62604 0 108435 -200.62604 -200.62604 0.0052301097 0.0058456737 0.0050663204 0.004778335 -200.62604 0 Loop time of 4.99156 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 = -200.626035882 -200.626037814 -200.626037814 Force two-norm initial, final = 0.0236513 4.03504e-05 Force max component initial, final = 0.015427 2.36721e-05 Final line search alpha, max atom move = 1 2.36721e-05 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6859 | 4.6859 | 4.6859 | 0.0 | 93.88 Neigh | 0.0080762 | 0.0080762 | 0.0080762 | 0.0 | 0.16 Comm | 0.067156 | 0.067156 | 0.067156 | 0.0 | 1.35 Output | 0.00029755 | 0.00029755 | 0.00029755 | 0.0 | 0.01 Modify | 0.00098991 | 0.00098991 | 0.00098991 | 0.0 | 0.02 Other | | 0.2292 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9382 ave 9382 max 9382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73914 ave 73914 max 73914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73914 Ave neighs/atom = 637.19 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 : 108435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108435 -200.62801 -200.62801 -0.80400133 4.2563069 -3.0214678 -3.6468431 -200.62801 0 108500 -200.62801 -200.62801 -0.092427994 -0.18545602 -0.11240625 0.020578288 -200.62801 0 108600 -200.62801 -200.62801 0.029912452 0.18201053 0.011841407 -0.10411458 -200.62801 0 108700 -200.62801 -200.62801 0.010703499 0.019816499 0.0037026896 0.0085913088 -200.62801 0 108800 -200.62801 -200.62801 0.00028635108 0.00027728441 0.00080259988 -0.00022083106 -200.62801 0 108900 -200.62801 -200.62801 0.00088768194 0.00020715275 0.0028286564 -0.00037276336 -200.62801 0 108914 -200.62801 -200.62801 0.00062015276 -0.0013585252 0.0012730457 0.0019459378 -200.62801 0 Loop time of 5.0762 on 1 procs for 479 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.628006105 -200.628008464 -200.628008464 Force two-norm initial, final = 0.0259391 1.12679e-05 Force max component initial, final = 0.0172363 7.88033e-06 Final line search alpha, max atom move = 1 7.88033e-06 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.744 | 4.744 | 4.744 | 0.0 | 93.46 Neigh | 0.016357 | 0.016357 | 0.016357 | 0.0 | 0.32 Comm | 0.11681 | 0.11681 | 0.11681 | 0.0 | 2.30 Output | 0.00030899 | 0.00030899 | 0.00030899 | 0.0 | 0.01 Modify | 0.00098538 | 0.00098538 | 0.00098538 | 0.0 | 0.02 Other | | 0.1977 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9371 ave 9371 max 9371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74114 ave 74114 max 74114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74114 Ave neighs/atom = 638.914 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 : 108914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108914 -200.63014 -200.63014 -0.71421117 4.8064667 -3.2203919 -3.7287083 -200.63014 0 109000 -200.63014 -200.63014 -0.11948784 -0.1384702 0.01318876 -0.23318207 -200.63014 0 109100 -200.63014 -200.63014 0.0062471007 0.093371528 0.018974333 -0.093604559 -200.63014 0 109200 -200.63014 -200.63014 0.005889603 0.011149459 -0.030637774 0.037157124 -200.63014 0 109300 -200.63014 -200.63014 -0.005410984 -0.02426521 -0.017086564 0.025118822 -200.63014 0 109400 -200.63014 -200.63014 -0.0053158501 -0.0050494752 -0.005120468 -0.0057776069 -200.63014 0 109465 -200.63014 -200.63014 -0.0077607627 -0.0078846927 -0.010608674 -0.0047889214 -200.63014 0 Loop time of 5.81121 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 = -200.630141593 -200.630144186 -200.630144186 Force two-norm initial, final = 0.0280379 5.88253e-05 Force max component initial, final = 0.0194642 4.29611e-05 Final line search alpha, max atom move = 1 4.29611e-05 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4684 | 5.4684 | 5.4684 | 0.0 | 94.10 Neigh | 0.0079741 | 0.0079741 | 0.0079741 | 0.0 | 0.14 Comm | 0.083244 | 0.083244 | 0.083244 | 0.0 | 1.43 Output | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 0.01 Modify | 0.0010972 | 0.0010972 | 0.0010972 | 0.0 | 0.02 Other | | 0.2501 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9371 ave 9371 max 9371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74130 ave 74130 max 74130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74130 Ave neighs/atom = 639.052 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 : 109465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109465 -200.63244 -200.63244 -0.7750702 5.1888098 -3.501701 -4.0123194 -200.63244 0 109500 -200.63244 -200.63244 0.16701793 0.12312995 0.58673463 -0.20881079 -200.63244 0 109600 -200.63244 -200.63244 -0.057055364 0.012305639 -0.24457641 0.061104679 -200.63244 0 109700 -200.63244 -200.63244 -0.07498821 -0.04117541 -0.097811903 -0.085977317 -200.63244 0 109800 -200.63244 -200.63244 -0.022558212 -0.036023841 -0.0029419665 -0.028708827 -200.63244 0 109900 -200.63244 -200.63244 -0.0045965151 -0.0026388395 -0.0075026783 -0.0036480276 -200.63244 0 110000 -200.63244 -200.63244 0.0030203808 0.0022905891 0.0050313462 0.0017392069 -200.63244 0 110100 -200.63244 -200.63244 0.0010013077 0.0020079364 0.0013806344 -0.00038464781 -200.63244 0 110136 -200.63244 -200.63244 0.00048831644 0.0012074591 0.0027614898 -0.0025039996 -200.63244 0 Loop time of 7.08778 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 = -200.632436059 -200.632439065 -200.632439065 Force two-norm initial, final = 0.0302857 1.59819e-05 Force max component initial, final = 0.0210124 1.11829e-05 Final line search alpha, max atom move = 1 1.11829e-05 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6695 | 6.6695 | 6.6695 | 0.0 | 94.10 Neigh | 0.020524 | 0.020524 | 0.020524 | 0.0 | 0.29 Comm | 0.11265 | 0.11265 | 0.11265 | 0.0 | 1.59 Output | 0.00038266 | 0.00038266 | 0.00038266 | 0.0 | 0.01 Modify | 0.0013323 | 0.0013323 | 0.0013323 | 0.0 | 0.02 Other | | 0.2834 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9371 ave 9371 max 9371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74154 ave 74154 max 74154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74154 Ave neighs/atom = 639.259 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 110136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110136 -200.63488 -200.63488 -0.93755656 5.3310932 -3.7581805 -4.3855824 -200.63488 0 110200 -200.63489 -200.63489 0.049276507 0.034004727 0.09291466 0.020910134 -200.63489 0 110300 -200.63489 -200.63489 0.0078666325 0.033037337 0.061678941 -0.07111638 -200.63489 0 110400 -200.63489 -200.63489 -0.0029482393 -0.0054728736 -0.0061501571 0.0027783129 -200.63489 0 110500 -200.63489 -200.63489 -0.012610384 -0.013297479 -0.019667373 -0.0048663001 -200.63489 0 110600 -200.63489 -200.63489 0.0006234391 -0.00054907198 0.0013981269 0.0010212624 -200.63489 0 110700 -200.63489 -200.63489 0.0004140884 -7.1055371e-05 -0.0023477661 0.0036610867 -200.63489 0 110800 -200.63489 -200.63489 -0.00046039375 -0.0001282117 -0.00060741501 -0.00064555455 -200.63489 0 110900 -200.63489 -200.63489 -2.776111e-06 -8.9422453e-05 -0.00017336976 0.00025446388 -200.63489 0 110913 -200.63489 -200.63489 2.1741014e-07 1.5142351e-07 4.2014411e-07 8.0662795e-08 -200.63489 0 Loop time of 8.16819 on 1 procs for 777 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.634884582 -200.634888 -200.634888 Force two-norm initial, final = 0.0320185 6.15662e-08 Force max component initial, final = 0.0215884 1.67248e-08 Final line search alpha, max atom move = 0.5 8.36238e-09 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6885 | 7.6885 | 7.6885 | 0.0 | 94.13 Neigh | 0.012271 | 0.012271 | 0.012271 | 0.0 | 0.15 Comm | 0.15672 | 0.15672 | 0.15672 | 0.0 | 1.92 Output | 0.00048876 | 0.00048876 | 0.00048876 | 0.0 | 0.01 Modify | 0.0015399 | 0.0015399 | 0.0015399 | 0.0 | 0.02 Other | | 0.3087 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9371 ave 9371 max 9371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74154 ave 74154 max 74154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74154 Ave neighs/atom = 639.259 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 110913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110913 -200.63748 -200.63748 -0.95712625 5.9219129 -4.0237758 -4.7695159 -200.63748 0 111000 -200.63748 -200.63748 0.0052178981 -0.22587102 -0.012802059 0.25432677 -200.63748 0 111100 -200.63748 -200.63748 -0.020804426 -0.034412297 -0.044585086 0.016584106 -200.63748 0 111200 -200.63748 -200.63748 0.0033304122 0.0082044512 0.0058404951 -0.0040537098 -200.63748 0 111300 -200.63748 -200.63748 0.0014952165 0.0018696038 0.0020361209 0.00057992493 -200.63748 0 111400 -200.63748 -200.63748 -0.0019784097 -0.0015226388 -0.0012968848 -0.0031157057 -200.63748 0 111438 -200.63748 -200.63748 0.00072939759 -0.00089757484 0.00020115864 0.002884609 -200.63748 0 Loop time of 5.54858 on 1 procs for 525 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.637480289 -200.637484214 -200.637484214 Force two-norm initial, final = 0.0350298 1.27712e-05 Force max component initial, final = 0.0239807 1.16813e-05 Final line search alpha, max atom move = 1 1.16813e-05 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.189 | 5.189 | 5.189 | 0.0 | 93.52 Neigh | 0.024642 | 0.024642 | 0.024642 | 0.0 | 0.44 Comm | 0.098066 | 0.098066 | 0.098066 | 0.0 | 1.77 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.01 Modify | 0.0010669 | 0.0010669 | 0.0010669 | 0.0 | 0.02 Other | | 0.2355 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9371 ave 9371 max 9371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74162 ave 74162 max 74162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74162 Ave neighs/atom = 639.328 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 111438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111438 -200.64022 -200.64022 -0.91281775 6.3164307 -4.2864232 -4.7684607 -200.64022 0 111500 -200.64022 -200.64022 -0.28438715 -0.24253706 -0.10097187 -0.50965251 -200.64022 0 111600 -200.64022 -200.64022 -0.077828307 -0.18008899 0.15332431 -0.20672024 -200.64022 0 111700 -200.64022 -200.64022 0.021858853 0.01192161 0.018870019 0.03478493 -200.64022 0 111800 -200.64022 -200.64022 -0.012917274 -0.025136045 -0.002197918 -0.011417857 -200.64022 0 111900 -200.64022 -200.64022 -0.00070575291 -0.00042187104 -0.00068064974 -0.0010147379 -200.64022 0 112000 -200.64022 -200.64022 -0.00016255046 -0.00017600852 -0.00015424909 -0.00015739379 -200.64022 0 112100 -200.64022 -200.64022 -3.8735172e-05 -4.4541916e-05 -5.7437377e-05 -1.4226222e-05 -200.64022 0 112144 -200.64022 -200.64022 -1.8009857e-08 3.4389248e-07 -2.1383771e-07 -1.8408435e-07 -200.64022 0 Loop time of 7.44345 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.64021566 -200.640219919 -200.640219919 Force two-norm initial, final = 0.0366515 8.12457e-08 Force max component initial, final = 0.0255781 1.60585e-08 Final line search alpha, max atom move = 0.5 8.02926e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.013 | 7.013 | 7.013 | 0.0 | 94.22 Neigh | 0.020127 | 0.020127 | 0.020127 | 0.0 | 0.27 Comm | 0.10785 | 0.10785 | 0.10785 | 0.0 | 1.45 Output | 0.00039387 | 0.00039387 | 0.00039387 | 0.0 | 0.01 Modify | 0.0014052 | 0.0014052 | 0.0014052 | 0.0 | 0.02 Other | | 0.3007 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74162 ave 74162 max 74162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74162 Ave neighs/atom = 639.328 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 112144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112144 -200.64308 -200.64308 -0.89738144 6.7423605 -4.5372277 -4.8972771 -200.64308 0 112200 -200.64309 -200.64309 -0.014673867 0.2359462 0.027627558 -0.30759536 -200.64309 0 112300 -200.64309 -200.64309 -0.032355684 0.036607442 -0.058483147 -0.075191348 -200.64309 0 112400 -200.64309 -200.64309 -0.029893005 -0.014004564 -0.065728895 -0.0099455558 -200.64309 0 112500 -200.64309 -200.64309 0.0016165947 0.008789361 0.0028346678 -0.0067742448 -200.64309 0 112600 -200.64309 -200.64309 0.0011032332 0.0014460517 0.00094841625 0.00091523162 -200.64309 0 112700 -200.64309 -200.64309 -1.8278192e-06 5.2937734e-05 -8.3982528e-05 2.5561336e-05 -200.64309 0 112786 -200.64309 -200.64309 -3.6222052e-06 -7.716852e-06 -7.937135e-07 -2.3560501e-06 -200.64309 0 Loop time of 6.79449 on 1 procs for 642 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.643083002 -200.643087663 -200.643087663 Force two-norm initial, final = 0.0386342 6.72963e-08 Force max component initial, final = 0.0273027 3.12474e-08 Final line search alpha, max atom move = 1 3.12474e-08 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3876 | 6.3876 | 6.3876 | 0.0 | 94.01 Neigh | 0.012097 | 0.012097 | 0.012097 | 0.0 | 0.18 Comm | 0.093223 | 0.093223 | 0.093223 | 0.0 | 1.37 Output | 0.00038075 | 0.00038075 | 0.00038075 | 0.0 | 0.01 Modify | 0.0012696 | 0.0012696 | 0.0012696 | 0.0 | 0.02 Other | | 0.2999 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9370 ave 9370 max 9370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74162 ave 74162 max 74162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74162 Ave neighs/atom = 639.328 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 112786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112786 -200.64608 -200.64608 -0.87931881 7.2601124 -4.7992603 -5.0988085 -200.64608 0 112800 -200.64608 -200.64608 -0.54509297 -1.5405011 -0.31678844 0.22201067 -200.64608 0 112900 -200.64608 -200.64608 0.0060266072 -0.013057148 -0.0023149505 0.03345192 -200.64608 0 113000 -200.64608 -200.64608 -0.0066352899 -0.0067192223 -0.0076674926 -0.0055191547 -200.64608 0 113100 -200.64608 -200.64608 -0.00022633439 0.0034210325 0.0013327178 -0.0054327534 -200.64608 0 113126 -200.64608 -200.64608 -0.0014025645 -0.001312695 -0.0010980432 -0.0017969553 -200.64608 0 Loop time of 3.57334 on 1 procs for 340 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 = -200.646075056 -200.64608015 -200.64608015 Force two-norm initial, final = 0.0410615 1.11971e-05 Force max component initial, final = 0.0293991 7.27668e-06 Final line search alpha, max atom move = 1 7.27668e-06 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3488 | 3.3488 | 3.3488 | 0.0 | 93.71 Neigh | 0.020235 | 0.020235 | 0.020235 | 0.0 | 0.57 Comm | 0.061154 | 0.061154 | 0.061154 | 0.0 | 1.71 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.00067782 | 0.00067782 | 0.00067782 | 0.0 | 0.02 Other | | 0.1423 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9370 ave 9370 max 9370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74162 ave 74162 max 74162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74162 Ave neighs/atom = 639.328 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 113126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113126 -200.64918 -200.64918 -1.0377297 7.3603943 -5.0592192 -5.4143643 -200.64918 0 113200 -200.64919 -200.64919 0.14116852 0.29970752 0.082167054 0.041630997 -200.64919 0 113300 -200.64919 -200.64919 0.13968801 0.10593364 0.27824536 0.034885027 -200.64919 0 113400 -200.64919 -200.64919 -0.020753004 0.027072861 -0.01793185 -0.071400024 -200.64919 0 113500 -200.64919 -200.64919 -0.015179378 -0.028644889 -0.0049133332 -0.011979912 -200.64919 0 113600 -200.64919 -200.64919 0.00032695677 -0.0001896373 0.00048536823 0.00068513937 -200.64919 0 113700 -200.64919 -200.64919 -0.00023771347 0.000963659 0.00061764753 -0.002294447 -200.64919 0 113800 -200.64919 -200.64919 -0.00020114577 -0.00038936382 -0.0003827378 0.0001686643 -200.64919 0 113900 -200.64919 -200.64919 -0.00027194929 -0.00069397683 -0.00053964812 0.00041777708 -200.64919 0 114000 -200.64919 -200.64919 -7.0647098e-06 -6.2969068e-05 -0.00017253074 0.00021430568 -200.64919 0 114100 -200.64919 -200.64919 3.1341205e-05 -0.00011786176 4.8466842e-05 0.00016341853 -200.64919 0 114200 -200.64919 -200.64919 -1.0110751e-06 0.00017370111 -0.00016692904 -9.8053e-06 -200.64919 0 114234 -200.64919 -200.64919 -3.9611391e-08 1.656988e-07 -2.0004975e-07 -8.4483224e-08 -200.64919 0 Loop time of 11.6658 on 1 procs for 1108 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.649182308 -200.649187904 -200.649187904 Force two-norm initial, final = 0.0425197 4.58736e-08 Force max component initial, final = 0.0298049 9.34241e-09 Final line search alpha, max atom move = 0.5 4.6712e-09 Iterations, force evaluations = 1108 2216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.042 | 11.042 | 11.042 | 0.0 | 94.65 Neigh | 0.02822 | 0.02822 | 0.02822 | 0.0 | 0.24 Comm | 0.17618 | 0.17618 | 0.17618 | 0.0 | 1.51 Output | 0.00064349 | 0.00064349 | 0.00064349 | 0.0 | 0.01 Modify | 0.0021989 | 0.0021989 | 0.0021989 | 0.0 | 0.02 Other | | 0.4166 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9370 ave 9370 max 9370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74146 ave 74146 max 74146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74146 Ave neighs/atom = 639.19 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 114234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114234 -200.6524 -200.6524 -1.0110587 7.8348925 -5.2996422 -5.5684263 -200.6524 0 114300 -200.6524 -200.6524 -0.10182379 -0.011722595 -0.38836112 0.094612343 -200.6524 0 114400 -200.6524 -200.6524 -0.14141519 -0.15968919 -0.12773093 -0.13682545 -200.6524 0 114500 -200.6524 -200.6524 -0.018356811 0.0089439225 -0.0079900371 -0.056024318 -200.6524 0 114600 -200.6524 -200.6524 0.0022592157 0.0022711093 0.0018945468 0.002611991 -200.6524 0 114700 -200.6524 -200.6524 -0.0010360576 -0.0010605816 -0.0009855654 -0.0010620257 -200.6524 0 114800 -200.6524 -200.6524 -5.0101656e-06 -4.6819e-06 -4.9068413e-06 -5.4417554e-06 -200.6524 0 114849 -200.6524 -200.6524 -1.2221184e-06 -1.3191878e-06 -1.3999999e-06 -9.4716755e-07 -200.6524 0 Loop time of 6.49282 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 = -200.652395547 -200.652401507 -200.652401507 Force two-norm initial, final = 0.0446762 8.68999e-09 Force max component initial, final = 0.0317261 5.66918e-09 Final line search alpha, max atom move = 1 5.66918e-09 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1616 | 6.1616 | 6.1616 | 0.0 | 94.90 Neigh | 0.020103 | 0.020103 | 0.020103 | 0.0 | 0.31 Comm | 0.098592 | 0.098592 | 0.098592 | 0.0 | 1.52 Output | 0.00039077 | 0.00039077 | 0.00039077 | 0.0 | 0.01 Modify | 0.0011933 | 0.0011933 | 0.0011933 | 0.0 | 0.02 Other | | 0.211 | | | 3.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74146 ave 74146 max 74146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74146 Ave neighs/atom = 639.19 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 114849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114849 -200.65571 -200.65571 -1.0426626 8.0253958 -5.554302 -5.5990817 -200.65571 0 114900 -200.65571 -200.65571 -0.0044910542 0.079874439 -0.029647916 -0.063699686 -200.65571 0 115000 -200.65571 -200.65571 0.01404691 1.7769731e-05 -0.024110321 0.06623328 -200.65571 0 115100 -200.65571 -200.65571 -0.041367117 -0.049238928 -0.024757399 -0.050105023 -200.65571 0 115200 -200.65571 -200.65571 -0.0020881362 -0.0034901029 -0.0041181186 0.0013438131 -200.65571 0 115300 -200.65571 -200.65571 6.7587168e-05 0.00019829256 -3.6172096e-06 8.0861518e-06 -200.65571 0 115367 -200.65571 -200.65571 1.5715528e-06 2.8949963e-06 1.7632046e-06 5.6457521e-08 -200.65571 0 Loop time of 5.45677 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 = -200.655705417 -200.655711761 -200.655711761 Force two-norm initial, final = 0.0458005 1.43255e-08 Force max component initial, final = 0.0324972 1.17221e-08 Final line search alpha, max atom move = 1 1.17221e-08 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1271 | 5.1271 | 5.1271 | 0.0 | 93.96 Neigh | 0.015967 | 0.015967 | 0.015967 | 0.0 | 0.29 Comm | 0.096258 | 0.096258 | 0.096258 | 0.0 | 1.76 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.01 Modify | 0.0010185 | 0.0010185 | 0.0010185 | 0.0 | 0.02 Other | | 0.2161 | | | 3.96 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: 74154 ave 74154 max 74154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74154 Ave neighs/atom = 639.259 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 : 115367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115367 -200.6591 -200.6591 -0.89180197 8.3838436 -5.7908307 -5.2684188 -200.6591 0 115400 -200.65911 -200.65911 0.056471145 -0.046880225 0.16161838 0.054675279 -200.65911 0 115500 -200.65911 -200.65911 -0.010442615 -0.0081795848 -0.019557002 -0.0035912592 -200.65911 0 115600 -200.65911 -200.65911 -0.0026117182 -0.0025816296 -0.0032051625 -0.0020483624 -200.65911 0 115700 -200.65911 -200.65911 0.00052133393 0.00015136298 -0.0030312069 0.0044438457 -200.65911 0 115800 -200.65911 -200.65911 0.00052978466 0.00084359898 0.00023341 0.00051234499 -200.65911 0 115900 -200.65911 -200.65911 6.4350958e-07 2.0465167e-06 1.2521197e-07 -2.4119994e-07 -200.65911 0 116000 -200.65911 -200.65911 1.1424047e-07 1.6064696e-07 1.5317709e-07 2.889736e-08 -200.65911 0 116100 -200.65911 -200.65911 -1.3697522e-09 -5.7264002e-09 2.6185848e-09 -1.0014414e-09 -200.65911 0 116114 -200.65911 -200.65911 -6.2896304e-11 1.2079582e-10 -5.373879e-10 2.2790316e-10 -200.65911 0 Loop time of 7.87844 on 1 procs for 747 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.659101739 -200.659108204 -200.659108204 Force two-norm initial, final = 0.0466923 5.35721e-12 Force max component initial, final = 0.0339483 2.17608e-12 Final line search alpha, max atom move = 1 2.17608e-12 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4198 | 7.4198 | 7.4198 | 0.0 | 94.18 Neigh | 0.011957 | 0.011957 | 0.011957 | 0.0 | 0.15 Comm | 0.10403 | 0.10403 | 0.10403 | 0.0 | 1.32 Output | 0.00046182 | 0.00046182 | 0.00046182 | 0.0 | 0.01 Modify | 0.0014722 | 0.0014722 | 0.0014722 | 0.0 | 0.02 Other | | 0.3407 | | | 4.32 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: 74146 ave 74146 max 74146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74146 Ave neighs/atom = 639.19 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 116114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116114 -200.66257 -200.66257 -1.2744051 8.4061126 -6.0444734 -6.1848544 -200.66257 0 116200 -200.66258 -200.66258 0.050466892 0.062933674 0.057697808 0.030769192 -200.66258 0 116270 -200.66258 -200.66258 0.0092819415 0.023851269 0.0082153519 -0.0042207967 -200.66258 0 Loop time of 1.65128 on 1 procs for 156 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.662573587 -200.662580765 -200.662580765 Force two-norm initial, final = 0.0490784 0.000105066 Force max component initial, final = 0.0340382 9.65734e-05 Final line search alpha, max atom move = 1 9.65734e-05 Iterations, force evaluations = 156 312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5536 | 1.5536 | 1.5536 | 0.0 | 94.08 Neigh | 0.012107 | 0.012107 | 0.012107 | 0.0 | 0.73 Comm | 0.025661 | 0.025661 | 0.025661 | 0.0 | 1.55 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.00031614 | 0.00031614 | 0.00031614 | 0.0 | 0.02 Other | | 0.05956 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74130 ave 74130 max 74130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74130 Ave neighs/atom = 639.052 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 116270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116270 -200.66611 -200.66611 -0.98951349 9.0823159 -6.2033118 -5.8475446 -200.66611 0 116300 -200.66612 -200.66612 -0.3076461 -0.36789422 -1.1644872 0.60944315 -200.66612 0 116400 -200.66612 -200.66612 -0.086451534 -0.21062875 -0.065596038 0.016870184 -200.66612 0 116500 -200.66612 -200.66612 -0.12020693 -0.13638331 -0.062881028 -0.16135644 -200.66612 0 116600 -200.66612 -200.66612 0.023026363 0.026974388 -0.015781811 0.057886512 -200.66612 0 116700 -200.66612 -200.66612 -4.3372803e-05 6.8113058e-05 9.311083e-05 -0.0002913423 -200.66612 0 116800 -200.66612 -200.66612 1.7804867e-05 2.6191365e-05 1.479941e-05 1.2423826e-05 -200.66612 0 116900 -200.66612 -200.66612 -1.3242362e-06 -3.5466071e-06 -1.5517906e-07 -2.709223e-07 -200.66612 0 116908 -200.66612 -200.66612 4.6667828e-07 2.1351173e-06 -4.300291e-07 -3.0505332e-07 -200.66612 0 Loop time of 6.67702 on 1 procs for 638 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.666112377 -200.666119595 -200.666119595 Force two-norm initial, final = 0.0506827 1.71073e-08 Force max component initial, final = 0.0367759 8.64495e-09 Final line search alpha, max atom move = 1 8.64495e-09 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3035 | 6.3035 | 6.3035 | 0.0 | 94.41 Neigh | 0.020211 | 0.020211 | 0.020211 | 0.0 | 0.30 Comm | 0.085143 | 0.085143 | 0.085143 | 0.0 | 1.28 Output | 0.00040603 | 0.00040603 | 0.00040603 | 0.0 | 0.01 Modify | 0.0012906 | 0.0012906 | 0.0012906 | 0.0 | 0.02 Other | | 0.2665 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73914 ave 73914 max 73914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73914 Ave neighs/atom = 637.19 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 116908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116908 -200.6697 -200.6697 -1.1945929 9.1626575 -6.5069712 -6.239465 -200.6697 0 117000 -200.66971 -200.66971 0.014002915 0.016086821 -0.013024765 0.03894669 -200.66971 0 117100 -200.66971 -200.66971 -0.00049792929 -0.0019153425 -0.0018288756 0.0022504302 -200.66971 0 117200 -200.66971 -200.66971 0.00063076173 0.00041217832 0.00069275366 0.00078735321 -200.66971 0 117300 -200.66971 -200.66971 0.00017992325 0.00031655028 0.00022732821 -4.1087341e-06 -200.66971 0 117400 -200.66971 -200.66971 -6.109337e-07 -5.2693659e-07 -7.6495096e-07 -5.4091353e-07 -200.66971 0 117476 -200.66971 -200.66971 -6.7406035e-09 -1.1670365e-08 -4.7521316e-09 -3.7993142e-09 -200.66971 0 Loop time of 5.99432 on 1 procs for 568 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.669703719 -200.669711408 -200.669711408 Force two-norm initial, final = 0.0522921 5.62404e-11 Force max component initial, final = 0.0371009 4.7252e-11 Final line search alpha, max atom move = 1 4.7252e-11 Iterations, force evaluations = 568 1135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6566 | 5.6566 | 5.6566 | 0.0 | 94.37 Neigh | 0.044609 | 0.044609 | 0.044609 | 0.0 | 0.74 Comm | 0.069471 | 0.069471 | 0.069471 | 0.0 | 1.16 Output | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.00 Modify | 0.0011208 | 0.0011208 | 0.0011208 | 0.0 | 0.02 Other | | 0.2223 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73914 ave 73914 max 73914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73914 Ave neighs/atom = 637.19 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 117476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117476 -200.67334 -200.67334 -1.206692 9.4192194 -6.7332388 -6.3060567 -200.67334 0 117500 -200.67334 -200.67334 -0.036216911 -0.36118329 -0.45797863 0.71051119 -200.67334 0 117600 -200.67334 -200.67334 -0.13359097 -0.16061317 -0.11731602 -0.12284371 -200.67334 0 117700 -200.67334 -200.67334 0.024732108 0.01638033 0.0066876642 0.05112833 -200.67334 0 117800 -200.67334 -200.67334 -0.018700548 -0.0044814812 -0.012431373 -0.03918879 -200.67334 0 117888 -200.67334 -200.67334 0.0045085672 0.0022750182 0.0027717314 0.0084789518 -200.67334 0 Loop time of 4.36012 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 = -200.673335458 -200.673343383 -200.673343383 Force two-norm initial, final = 0.053628 5.53054e-05 Force max component initial, final = 0.0381394 3.43327e-05 Final line search alpha, max atom move = 1 3.43327e-05 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1118 | 4.1118 | 4.1118 | 0.0 | 94.31 Neigh | 0.015892 | 0.015892 | 0.015892 | 0.0 | 0.36 Comm | 0.069 | 0.069 | 0.069 | 0.0 | 1.58 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.01 Modify | 0.00080061 | 0.00080061 | 0.00080061 | 0.0 | 0.02 Other | | 0.1624 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73890 ave 73890 max 73890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73890 Ave neighs/atom = 636.983 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 117888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117888 -200.677 -200.677 -1.1507806 9.8066124 -6.9422589 -6.3166953 -200.677 0 117900 -200.677 -200.677 -0.039462281 0.30956382 -0.017705599 -0.41024506 -200.677 0 118000 -200.677 -200.677 0.045338348 0.096655195 -0.10819192 0.14755177 -200.677 0 118100 -200.677 -200.677 0.013746073 0.018103549 -0.0077177198 0.030852388 -200.677 0 118200 -200.677 -200.677 0.00356889 -0.0056109812 0.0067729465 0.0095447046 -200.677 0 118300 -200.677 -200.677 -0.00032553047 -0.00075363951 -6.8961962e-05 -0.00015398994 -200.677 0 118400 -200.677 -200.677 5.1555884e-09 -8.05226e-08 -2.6468421e-08 1.2245779e-07 -200.677 0 118500 -200.677 -200.677 -2.2180671e-09 2.4707738e-10 -4.4587611e-09 -2.4425175e-09 -200.677 0 118530 -200.677 -200.677 6.9775176e-10 4.3697608e-10 8.2036961e-10 8.3590958e-10 -200.677 0 Loop time of 6.7969 on 1 procs for 642 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.676995129 -200.677003265 -200.677003265 Force two-norm initial, final = 0.0552042 6.58167e-12 Force max component initial, final = 0.0397076 3.3847e-12 Final line search alpha, max atom move = 1 3.3847e-12 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3687 | 6.3687 | 6.3687 | 0.0 | 93.70 Neigh | 0.016133 | 0.016133 | 0.016133 | 0.0 | 0.24 Comm | 0.12631 | 0.12631 | 0.12631 | 0.0 | 1.86 Output | 0.00040722 | 0.00040722 | 0.00040722 | 0.0 | 0.01 Modify | 0.001277 | 0.001277 | 0.001277 | 0.0 | 0.02 Other | | 0.2841 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73914 ave 73914 max 73914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73914 Ave neighs/atom = 637.19 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 : 118530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118530 -200.68067 -200.68067 -1.2190061 9.8867578 -7.1706653 -6.3731106 -200.68067 0 118600 -200.68068 -200.68068 -0.048274572 -0.062321469 -0.14884702 0.066344774 -200.68068 0 118700 -200.68068 -200.68068 0.055888754 0.066556525 0.04997766 0.051132078 -200.68068 0 118800 -200.68068 -200.68068 0.001788824 -0.032873838 -0.036166655 0.074406965 -200.68068 0 118900 -200.68068 -200.68068 0.016060664 0.0067961989 -0.0045203976 0.045906191 -200.68068 0 118992 -200.68068 -200.68068 0.00010650837 0.00047676992 2.225303e-05 -0.00017949784 -200.68068 0 Loop time of 4.90287 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 = -200.680669835 -200.680678118 -200.680678118 Force two-norm initial, final = 0.0560186 2.41064e-06 Force max component initial, final = 0.0400317 1.93032e-06 Final line search alpha, max atom move = 1 1.93032e-06 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5729 | 4.5729 | 4.5729 | 0.0 | 93.27 Neigh | 0.028186 | 0.028186 | 0.028186 | 0.0 | 0.57 Comm | 0.082675 | 0.082675 | 0.082675 | 0.0 | 1.69 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.00 Modify | 0.00090742 | 0.00090742 | 0.00090742 | 0.0 | 0.02 Other | | 0.2179 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73922 ave 73922 max 73922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73922 Ave neighs/atom = 637.259 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 118992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118992 -200.68435 -200.68435 -1.2179323 10.099183 -7.3811245 -6.3718554 -200.68435 0 119000 -200.68435 -200.68435 0.82198467 0.91614736 0.71434774 0.83545889 -200.68435 0 119100 -200.68435 -200.68435 -0.044209097 0.16456905 -0.39460506 0.09740872 -200.68435 0 119200 -200.68435 -200.68435 0.099191743 -0.070050644 0.18600471 0.18162116 -200.68435 0 119300 -200.68435 -200.68435 0.010253586 0.054035127 0.0075803433 -0.030854714 -200.68435 0 119400 -200.68435 -200.68435 -0.0050568951 -0.038123178 -0.003975735 0.026928227 -200.68435 0 119500 -200.68435 -200.68435 0.00033271518 0.00032875355 0.00018087609 0.0004885159 -200.68435 0 119600 -200.68435 -200.68435 0.00015397184 7.6837805e-05 0.0004042446 -1.9166893e-05 -200.68435 0 119636 -200.68435 -200.68435 -7.2023152e-05 1.8295918e-06 -8.2777999e-05 -0.00013512105 -200.68435 0 Loop time of 6.84493 on 1 procs for 644 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.684345529 -200.684353934 -200.684353934 Force two-norm initial, final = 0.0570753 1.08481e-06 Force max component initial, final = 0.0408914 5.47111e-07 Final line search alpha, max atom move = 1 5.47111e-07 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4592 | 6.4592 | 6.4592 | 0.0 | 94.37 Neigh | 0.036591 | 0.036591 | 0.036591 | 0.0 | 0.53 Comm | 0.11109 | 0.11109 | 0.11109 | 0.0 | 1.62 Output | 0.00038314 | 0.00038314 | 0.00038314 | 0.0 | 0.01 Modify | 0.0012903 | 0.0012903 | 0.0012903 | 0.0 | 0.02 Other | | 0.2363 | | | 3.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73954 ave 73954 max 73954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73954 Ave neighs/atom = 637.534 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 119636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119636 -200.68801 -200.68801 -1.2125431 10.294612 -7.5858833 -6.3463583 -200.68801 0 119700 -200.68802 -200.68802 -0.084066621 -0.11028583 0.33676533 -0.47867936 -200.68802 0 119800 -200.68802 -200.68802 -0.21264453 -0.21980987 -0.044200799 -0.37392293 -200.68802 0 119900 -200.68802 -200.68802 0.011570863 -0.019364006 -0.01254184 0.066618434 -200.68802 0 120000 -200.68802 -200.68802 -0.00069838417 -2.3797872e-05 -0.00017165219 -0.0018997024 -200.68802 0 120100 -200.68802 -200.68802 0.00012789454 0.0014605063 0.002896967 -0.0039737897 -200.68802 0 120200 -200.68802 -200.68802 0.00067762476 0.00079416158 0.0007075535 0.00053115919 -200.68802 0 120300 -200.68802 -200.68802 5.2451662e-05 0.00018220069 8.8434064e-05 -0.00011327977 -200.68802 0 120380 -200.68802 -200.68802 -4.3326697e-08 6.6199793e-09 -4.5522187e-08 -9.1077884e-08 -200.68802 0 Loop time of 7.84037 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 = linesearch alpha is zero Energy initial, next-to-last, final = -200.688008339 -200.688017087 -200.688017087 Force two-norm initial, final = 0.0580311 2.96625e-08 Force max component initial, final = 0.0416823 6.32728e-09 Final line search alpha, max atom move = 0.5 3.16364e-09 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4225 | 7.4225 | 7.4225 | 0.0 | 94.67 Neigh | 0.015964 | 0.015964 | 0.015964 | 0.0 | 0.20 Comm | 0.1373 | 0.1373 | 0.1373 | 0.0 | 1.75 Output | 0.00040174 | 0.00040174 | 0.00040174 | 0.0 | 0.01 Modify | 0.0014946 | 0.0014946 | 0.0014946 | 0.0 | 0.02 Other | | 0.2627 | | | 3.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73962 ave 73962 max 73962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73962 Ave neighs/atom = 637.603 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 : 120380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120380 -200.69164 -200.69164 -1.202341 10.474027 -7.784333 -6.2967169 -200.69164 0 120400 -200.69165 -200.69165 0.25822345 -0.54661697 0.25749339 1.0637939 -200.69165 0 120500 -200.69165 -200.69165 -0.040807217 0.040612653 -0.10630633 -0.056727972 -200.69165 0 120600 -200.69165 -200.69165 0.040309226 0.038174621 0.023293002 0.059460054 -200.69165 0 120700 -200.69165 -200.69165 -0.0014982742 -0.016988488 -0.039493173 0.051986838 -200.69165 0 120800 -200.69165 -200.69165 -0.0025825121 -0.0056464954 -0.0019415334 -0.00015950741 -200.69165 0 120900 -200.69165 -200.69165 -0.00038394056 0.00019139026 -0.00091486554 -0.00042834639 -200.69165 0 121000 -200.69165 -200.69165 -0.0001616892 1.3503452e-05 -0.00021365823 -0.00028491282 -200.69165 0 121100 -200.69165 -200.69165 3.1598134e-07 -6.7546068e-06 9.242209e-06 -1.5396582e-06 -200.69165 0 121101 -200.69165 -200.69165 3.1598134e-07 -6.7546068e-06 9.242209e-06 -1.5396582e-06 -200.69165 0 Loop time of 7.58109 on 1 procs for 721 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.691644659 -200.691653112 -200.691653112 Force two-norm initial, final = 0.0588901 1.83555e-07 Force max component initial, final = 0.0424087 4.57737e-08 Final line search alpha, max atom move = 0.5 2.28868e-08 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0781 | 7.0781 | 7.0781 | 0.0 | 93.37 Neigh | 0.036282 | 0.036282 | 0.036282 | 0.0 | 0.48 Comm | 0.11046 | 0.11046 | 0.11046 | 0.0 | 1.46 Output | 0.00045323 | 0.00045323 | 0.00045323 | 0.0 | 0.01 Modify | 0.0014219 | 0.0014219 | 0.0014219 | 0.0 | 0.02 Other | | 0.3543 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74154 ave 74154 max 74154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74154 Ave neighs/atom = 639.259 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 : 121101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121101 -200.69524 -200.69524 -1.2476404 10.470916 -7.9861798 -6.2276573 -200.69524 0 121200 -200.69525 -200.69525 0.036299644 0.020872548 0.043519634 0.04450675 -200.69525 0 121300 -200.69525 -200.69525 0.0079903259 0.0077622294 0.011266444 0.0049423046 -200.69525 0 121395 -200.69525 -200.69525 0.00046554159 0.00048641527 0.00036085606 0.00054935344 -200.69525 0 Loop time of 3.13658 on 1 procs for 294 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.695239442 -200.695247843 -200.695247843 Force two-norm initial, final = 0.0591978 4.55886e-06 Force max component initial, final = 0.0423957 2.22431e-06 Final line search alpha, max atom move = 1 2.22431e-06 Iterations, force evaluations = 294 588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9167 | 2.9167 | 2.9167 | 0.0 | 92.99 Neigh | 0.040377 | 0.040377 | 0.040377 | 0.0 | 1.29 Comm | 0.04045 | 0.04045 | 0.04045 | 0.0 | 1.29 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.00 Modify | 0.00060678 | 0.00060678 | 0.00060678 | 0.0 | 0.02 Other | | 0.1384 | | | 4.41 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: 74170 ave 74170 max 74170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74170 Ave neighs/atom = 639.397 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 121395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121395 -200.69878 -200.69878 -1.2878139 10.577202 -8.2054852 -6.2351583 -200.69878 0 121400 -200.69878 -200.69878 -0.22017469 -0.67301958 0.85845582 -0.84596032 -200.69878 0 121500 -200.69879 -200.69879 0.022881161 0.018213842 0.024071757 0.026357884 -200.69879 0 121600 -200.69879 -200.69879 0.0027495265 0.0013341325 0.0004476215 0.0064668254 -200.69879 0 121700 -200.69879 -200.69879 0.001113229 0.00037990474 0.0022081928 0.00075158929 -200.69879 0 121800 -200.69879 -200.69879 0.0031609635 0.0057983191 -0.0074977352 0.011182307 -200.69879 0 121900 -200.69879 -200.69879 0.0006278913 0.0011126273 0.00097234378 -0.0002012972 -200.69879 0 122000 -200.69879 -200.69879 0.00023434807 0.00052579467 0.00033943132 -0.00016218179 -200.69879 0 122100 -200.69879 -200.69879 -2.0271537e-06 -2.0835873e-06 -1.8180882e-06 -2.1797856e-06 -200.69879 0 122200 -200.69879 -200.69879 -5.4901466e-07 -3.0075543e-06 -1.5135866e-06 2.8740969e-06 -200.69879 0 122295 -200.69879 -200.69879 2.7344121e-07 4.3819214e-07 2.4662108e-07 1.3551041e-07 -200.69879 0 Loop time of 9.45648 on 1 procs for 900 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.69877819 -200.698786545 -200.698786545 Force two-norm initial, final = 0.0599997 2.32823e-09 Force max component initial, final = 0.0428256 1.77405e-09 Final line search alpha, max atom move = 1 1.77405e-09 Iterations, force evaluations = 900 1799 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.901 | 8.901 | 8.901 | 0.0 | 94.13 Neigh | 0.02843 | 0.02843 | 0.02843 | 0.0 | 0.30 Comm | 0.16188 | 0.16188 | 0.16188 | 0.0 | 1.71 Output | 0.00048018 | 0.00048018 | 0.00048018 | 0.0 | 0.01 Modify | 0.0098908 | 0.0098908 | 0.0098908 | 0.0 | 0.10 Other | | 0.3548 | | | 3.75 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: 74178 ave 74178 max 74178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74178 Ave neighs/atom = 639.466 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 : 122295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122295 -200.70225 -200.70225 -1.1450647 10.901279 -8.342103 -5.9943697 -200.70225 0 122300 -200.70225 -200.70225 -3.0360618 -4.614561 -7.7259474 3.232323 -200.70225 0 122400 -200.70225 -200.70225 0.13123585 0.18872654 0.11577719 0.089203813 -200.70225 0 122500 -200.70225 -200.70225 0.061898873 0.025458797 0.12722046 0.033017362 -200.70225 0 122600 -200.70225 -200.70225 -0.014388498 0.011916231 -0.023696402 -0.031385321 -200.70225 0 122700 -200.70225 -200.70225 0.0043414044 0.0025829268 0.006597654 0.0038436324 -200.70225 0 122800 -200.70225 -200.70225 -0.00083154885 0.001107386 0.0018677301 -0.0054697627 -200.70225 0 122900 -200.70225 -200.70225 -0.0022818589 0.00031467352 0.00011390986 -0.0072741602 -200.70225 0 123000 -200.70225 -200.70225 3.5561381e-05 0.00039392892 -0.00036618864 7.8943862e-05 -200.70225 0 123060 -200.70225 -200.70225 -0.00069455638 -0.00090542815 -0.00071415224 -0.00046408876 -200.70225 0 Loop time of 7.98719 on 1 procs for 765 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.702245744 -200.702254233 -200.702254233 Force two-norm initial, final = 0.0608418 6.09592e-06 Force max component initial, final = 0.0441373 3.66564e-06 Final line search alpha, max atom move = 1 3.66564e-06 Iterations, force evaluations = 765 1529 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4104 | 7.4104 | 7.4104 | 0.0 | 92.78 Neigh | 0.02842 | 0.02842 | 0.02842 | 0.0 | 0.36 Comm | 0.14764 | 0.14764 | 0.14764 | 0.0 | 1.85 Output | 0.0004375 | 0.0004375 | 0.0004375 | 0.0 | 0.01 Modify | 0.0014918 | 0.0014918 | 0.0014918 | 0.0 | 0.02 Other | | 0.3988 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74150 ave 74150 max 74150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74150 Ave neighs/atom = 639.224 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 123060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123060 -200.70563 -200.70563 -1.1755409 10.84415 -8.5236326 -5.8471403 -200.70563 0 123100 -200.70563 -200.70563 0.007230718 -0.13513518 0.062781906 0.094045431 -200.70563 0 123200 -200.70563 -200.70563 -0.0038021725 0.0057547377 -0.008562218 -0.0085990373 -200.70563 0 123300 -200.70563 -200.70563 0.0040913973 -0.01977996 0.0026165417 0.02943761 -200.70563 0 123400 -200.70563 -200.70563 -0.0004806192 -0.001039369 -0.00079380939 0.00039132082 -200.70563 0 123500 -200.70563 -200.70563 -3.4865998e-06 -3.1933739e-06 -3.4055324e-06 -3.8608932e-06 -200.70563 0 123578 -200.70563 -200.70563 -8.9494372e-09 -1.1755913e-08 -1.232965e-08 -2.762749e-09 -200.70563 0 Loop time of 5.45021 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 = -200.705626068 -200.705633977 -200.705633977 Force two-norm initial, final = 0.060843 2.26334e-10 Force max component initial, final = 0.043906 6.34253e-11 Final line search alpha, max atom move = 1 6.34253e-11 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1685 | 5.1685 | 5.1685 | 0.0 | 94.83 Neigh | 0.024093 | 0.024093 | 0.024093 | 0.0 | 0.44 Comm | 0.072462 | 0.072462 | 0.072462 | 0.0 | 1.33 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.01 Modify | 0.0010159 | 0.0010159 | 0.0010159 | 0.0 | 0.02 Other | | 0.1838 | | | 3.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74142 ave 74142 max 74142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74142 Ave neighs/atom = 639.155 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 : 123578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123578 -200.7089 -200.7089 -1.050635 11.132558 -8.6771822 -5.6072809 -200.7089 0 123600 -200.70891 -200.70891 0.21045662 0.32495976 0.72025743 -0.41384731 -200.70891 0 123700 -200.70891 -200.70891 -0.039570245 -0.21279661 -0.0054057423 0.099491617 -200.70891 0 123800 -200.70891 -200.70891 0.091790568 0.11263364 0.076712838 0.086025224 -200.70891 0 123900 -200.70891 -200.70891 -0.022492996 -0.077426293 -0.12487103 0.13481834 -200.70891 0 124000 -200.70891 -200.70891 -0.00096005965 -0.0010054429 -0.00079696053 -0.0010777755 -200.70891 0 124100 -200.70891 -200.70891 -0.00018229861 0.00081375557 -0.0011461615 -0.00021448985 -200.70891 0 124200 -200.70891 -200.70891 -2.9055034e-06 -6.3961222e-06 -1.6852641e-05 1.4532252e-05 -200.70891 0 124300 -200.70891 -200.70891 2.045986e-07 2.512384e-07 2.4669919e-07 1.1585821e-07 -200.70891 0 124400 -200.70891 -200.70891 -1.5829749e-08 1.1612524e-07 6.9698504e-09 -1.7058434e-07 -200.70891 0 124500 -200.70891 -200.70891 -1.8719435e-08 5.631913e-09 -1.4749858e-08 -4.7040361e-08 -200.70891 0 124557 -200.70891 -200.70891 -4.7958585e-10 -4.1672381e-09 -9.1128727e-09 1.1841353e-08 -200.70891 0 Loop time of 10.2731 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 = -200.708902527 -200.708910199 -200.708910199 Force two-norm initial, final = 0.0616645 7.19321e-11 Force max component initial, final = 0.0450733 4.79437e-11 Final line search alpha, max atom move = 1 4.79437e-11 Iterations, force evaluations = 979 1957 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6632 | 9.6632 | 9.6632 | 0.0 | 94.06 Neigh | 0.024357 | 0.024357 | 0.024357 | 0.0 | 0.24 Comm | 0.16998 | 0.16998 | 0.16998 | 0.0 | 1.65 Output | 0.00057006 | 0.00057006 | 0.00057006 | 0.0 | 0.01 Modify | 0.010113 | 0.010113 | 0.010113 | 0.0 | 0.10 Other | | 0.4049 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74134 ave 74134 max 74134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74134 Ave neighs/atom = 639.086 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 : 124557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124557 -200.71206 -200.71206 -1.0398848 11.161981 -8.832916 -5.4487197 -200.71206 0 124600 -200.71207 -200.71207 -0.25613976 -0.11035264 -0.19102353 -0.46704311 -200.71207 0 124700 -200.71207 -200.71207 -0.030604286 -0.036398281 -0.058209909 0.0027953336 -200.71207 0 124800 -200.71207 -200.71207 -0.011175064 -0.058123832 -0.0088691085 0.033467748 -200.71207 0 124900 -200.71207 -200.71207 0.0068048403 0.010671082 0.027350799 -0.01760736 -200.71207 0 125000 -200.71207 -200.71207 -0.00016064776 -0.00019836921 -0.00013971548 -0.00014385858 -200.71207 0 125039 -200.71207 -200.71207 -0.00098203709 -0.00081735292 -0.0013957184 -0.00073303999 -200.71207 0 Loop time of 5.06595 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 = -200.712058737 -200.712066124 -200.712066124 Force two-norm initial, final = 0.0618685 7.20332e-06 Force max component initial, final = 0.045192 5.65116e-06 Final line search alpha, max atom move = 1 5.65116e-06 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7945 | 4.7945 | 4.7945 | 0.0 | 94.64 Neigh | 0.028383 | 0.028383 | 0.028383 | 0.0 | 0.56 Comm | 0.051635 | 0.051635 | 0.051635 | 0.0 | 1.02 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.01 Modify | 0.00094604 | 0.00094604 | 0.00094604 | 0.0 | 0.02 Other | | 0.1902 | | | 3.75 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: 74142 ave 74142 max 74142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74142 Ave neighs/atom = 639.155 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 125039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125039 -200.71508 -200.71508 -0.99471397 11.209287 -8.9819702 -5.2114586 -200.71508 0 125100 -200.71508 -200.71508 0.0031777286 0.0068322449 -0.061085531 0.063786472 -200.71508 0 125200 -200.71509 -200.71509 -0.029830337 -0.006986335 -0.036833635 -0.04567104 -200.71509 0 125300 -200.71509 -200.71509 -0.011985372 -0.029904459 -0.0046059382 -0.001445717 -200.71509 0 125353 -200.71509 -200.71509 0.0048348821 0.0059561281 0.0056522788 0.0028962395 -200.71509 0 Loop time of 3.29828 on 1 procs for 314 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.715078066 -200.715085111 -200.715085111 Force two-norm initial, final = 0.0620115 4.14367e-05 Force max component initial, final = 0.0453831 2.41128e-05 Final line search alpha, max atom move = 1 2.41128e-05 Iterations, force evaluations = 314 628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0954 | 3.0954 | 3.0954 | 0.0 | 93.85 Neigh | 0.00808 | 0.00808 | 0.00808 | 0.0 | 0.24 Comm | 0.033704 | 0.033704 | 0.033704 | 0.0 | 1.02 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.00 Modify | 0.00062871 | 0.00062871 | 0.00062871 | 0.0 | 0.02 Other | | 0.1603 | | | 4.86 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: 74142 ave 74142 max 74142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74142 Ave neighs/atom = 639.155 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 : 125353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125353 -200.71794 -200.71794 -0.93736641 11.2436 -9.1141262 -4.9415733 -200.71794 0 125400 -200.71795 -200.71795 0.09144648 0.026619219 0.10218941 0.14553081 -200.71795 0 125500 -200.71795 -200.71795 0.063448582 0.011290505 0.080318767 0.098736473 -200.71795 0 125600 -200.71795 -200.71795 -0.0048185166 -0.020640627 0.0060714797 0.00011359712 -200.71795 0 125619 -200.71795 -200.71795 -0.0053466598 -0.0012849637 -0.0087256831 -0.0060293326 -200.71795 0 Loop time of 2.79489 on 1 procs for 266 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.717943927 -200.717950606 -200.717950606 Force two-norm initial, final = 0.0620524 4.93983e-05 Force max component initial, final = 0.0455217 3.53292e-05 Final line search alpha, max atom move = 1 3.53292e-05 Iterations, force evaluations = 266 532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6358 | 2.6358 | 2.6358 | 0.0 | 94.31 Neigh | 0.016126 | 0.016126 | 0.016126 | 0.0 | 0.58 Comm | 0.028236 | 0.028236 | 0.028236 | 0.0 | 1.01 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00052643 | 0.00052643 | 0.00052643 | 0.0 | 0.02 Other | | 0.1141 | | | 4.08 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: 74134 ave 74134 max 74134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74134 Ave neighs/atom = 639.086 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 : 125619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125619 -200.72064 -200.72064 -0.8309794 11.336828 -9.1993986 -4.6303677 -200.72064 0 125700 -200.72065 -200.72065 0.062751143 -0.014484259 0.18155629 0.021181396 -200.72065 0 125800 -200.72065 -200.72065 0.018509622 0.031329615 0.025643785 -0.0014445336 -200.72065 0 125900 -200.72065 -200.72065 0.00024329077 -0.0012187192 0.002499655 -0.00055106343 -200.72065 0 126000 -200.72065 -200.72065 3.9098174e-06 7.6902653e-05 -7.2723655e-05 7.5504543e-06 -200.72065 0 126024 -200.72065 -200.72065 0.00011594423 -0.00020620168 0.00037745968 0.00017657469 -200.72065 0 Loop time of 4.22561 on 1 procs for 405 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.720639701 -200.720645981 -200.720645981 Force two-norm initial, final = 0.0621275 1.88491e-06 Force max component initial, final = 0.0458988 1.52828e-06 Final line search alpha, max atom move = 1 1.52828e-06 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9684 | 3.9684 | 3.9684 | 0.0 | 93.91 Neigh | 0.020121 | 0.020121 | 0.020121 | 0.0 | 0.48 Comm | 0.10036 | 0.10036 | 0.10036 | 0.0 | 2.38 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.01 Modify | 0.00081182 | 0.00081182 | 0.00081182 | 0.0 | 0.02 Other | | 0.1357 | | | 3.21 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: 74150 ave 74150 max 74150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74150 Ave neighs/atom = 639.224 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 : 126024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126024 -200.72315 -200.72315 -0.82357074 11.228515 -9.3723138 -4.3269131 -200.72315 0 126100 -200.72316 -200.72316 -0.04387138 0.071368005 -0.087903551 -0.11507859 -200.72316 0 126200 -200.72316 -200.72316 -0.028197896 -0.018728278 -0.035803974 -0.030061438 -200.72316 0 126300 -200.72316 -200.72316 -0.00071459474 0.0034099176 -0.0019303194 -0.0036233825 -200.72316 0 126400 -200.72316 -200.72316 8.2856863e-05 0.0035250474 -0.00038465939 -0.0028918174 -200.72316 0 126500 -200.72316 -200.72316 -1.0974239e-06 3.0679631e-06 -8.9047791e-07 -5.469757e-06 -200.72316 0 126557 -200.72316 -200.72316 1.8473556e-06 -4.8404708e-06 1.0460252e-05 -7.7713929e-08 -200.72316 0 Loop time of 5.60626 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 = -200.72314938 -200.723155214 -200.723155214 Force two-norm initial, final = 0.0618547 4.67527e-08 Force max component initial, final = 0.0454599 4.23517e-08 Final line search alpha, max atom move = 1 4.23517e-08 Iterations, force evaluations = 533 1065 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2868 | 5.2868 | 5.2868 | 0.0 | 94.30 Neigh | 0.016005 | 0.016005 | 0.016005 | 0.0 | 0.29 Comm | 0.11431 | 0.11431 | 0.11431 | 0.0 | 2.04 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.00 Modify | 0.0010796 | 0.0010796 | 0.0010796 | 0.0 | 0.02 Other | | 0.1878 | | | 3.35 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: 74206 ave 74206 max 74206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74206 Ave neighs/atom = 639.707 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 : 126557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126557 -200.72546 -200.72546 -0.72634403 11.268896 -9.4850278 -3.9629003 -200.72546 0 126600 -200.72546 -200.72546 0.023505857 0.030798757 0.033814286 0.0059045288 -200.72546 0 126700 -200.72546 -200.72546 -0.014722341 -0.017952494 -0.018225441 -0.0079890882 -200.72546 0 126800 -200.72546 -200.72546 -0.0053592625 -0.0013817983 -0.0028172564 -0.011878733 -200.72546 0 126900 -200.72546 -200.72546 -0.0016419119 -0.0084587836 0.0036142395 -8.1191724e-05 -200.72546 0 127000 -200.72546 -200.72546 -0.0015227203 -2.7390547e-05 -0.0040555838 -0.00048518666 -200.72546 0 127027 -200.72546 -200.72546 1.8569783e-05 0.00038291698 -3.9803187e-05 -0.00028740444 -200.72546 0 Loop time of 4.9243 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 = -200.72545577 -200.725461178 -200.725461178 Force two-norm initial, final = 0.061841 1.96011e-06 Force max component initial, final = 0.0456231 1.55016e-06 Final line search alpha, max atom move = 1 1.55016e-06 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6011 | 4.6011 | 4.6011 | 0.0 | 93.44 Neigh | 0.003974 | 0.003974 | 0.003974 | 0.0 | 0.08 Comm | 0.09042 | 0.09042 | 0.09042 | 0.0 | 1.84 Output | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 0.01 Modify | 0.00093722 | 0.00093722 | 0.00093722 | 0.0 | 0.02 Other | | 0.2276 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9335 ave 9335 max 9335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74358 ave 74358 max 74358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74358 Ave neighs/atom = 641.017 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 : 127027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127027 -200.72754 -200.72754 -0.56468857 11.102348 -9.6193745 -3.1770396 -200.72754 0 127100 -200.72755 -200.72755 -0.21590097 -0.25691029 -0.18276576 -0.20802688 -200.72755 0 127200 -200.72755 -200.72755 -0.069562082 -0.17253182 -0.092817673 0.056663248 -200.72755 0 127300 -200.72755 -200.72755 -0.010597453 -0.0058030009 0.0029531758 -0.028942535 -200.72755 0 127400 -200.72755 -200.72755 0.0020864246 -0.011548785 0.0053030263 0.012505033 -200.72755 0 127500 -200.72755 -200.72755 0.00010547283 0.00024668896 0.00020422408 -0.00013449453 -200.72755 0 127600 -200.72755 -200.72755 -6.306187e-05 0.00034653859 -0.00012105852 -0.00041466568 -200.72755 0 127700 -200.72755 -200.72755 -1.8452682e-06 -2.219612e-05 -0.00010554511 0.00012220542 -200.72755 0 127800 -200.72755 -200.72755 -5.4162948e-06 -2.9596645e-06 -7.9102242e-06 -5.3789957e-06 -200.72755 0 127900 -200.72755 -200.72755 -2.1226566e-06 -4.582153e-06 -5.2314016e-07 -1.2626767e-06 -200.72755 0 127930 -200.72755 -200.72755 -2.1138718e-07 -1.6163832e-06 1.2435363e-06 -2.613146e-07 -200.72755 0 Loop time of 9.40947 on 1 procs for 903 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.727543017 -200.727547896 -200.727547896 Force two-norm initial, final = 0.0609221 8.65695e-09 Force max component initial, final = 0.0449486 6.54354e-09 Final line search alpha, max atom move = 1 6.54354e-09 Iterations, force evaluations = 903 1805 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9033 | 8.9033 | 8.9033 | 0.0 | 94.62 Neigh | 0.0039639 | 0.0039639 | 0.0039639 | 0.0 | 0.04 Comm | 0.13638 | 0.13638 | 0.13638 | 0.0 | 1.45 Output | 0.00055766 | 0.00055766 | 0.00055766 | 0.0 | 0.01 Modify | 0.0017896 | 0.0017896 | 0.0017896 | 0.0 | 0.02 Other | | 0.3635 | | | 3.86 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: 74374 ave 74374 max 74374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74374 Ave neighs/atom = 641.155 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 : 127930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127930 -200.7294 -200.7294 -0.54878538 10.805215 -9.7541118 -2.6974592 -200.7294 0 128000 -200.7294 -200.7294 -0.062172651 -0.047844817 -0.13636343 -0.0023097056 -200.7294 0 128100 -200.7294 -200.7294 -0.00090550455 0.00034042831 0.018762415 -0.021819357 -200.7294 0 128200 -200.7294 -200.7294 0.0018979081 0.0054453076 -0.00011323432 0.00036165088 -200.7294 0 128300 -200.7294 -200.7294 0.00010338965 -0.00013868924 8.2267868e-05 0.00036659033 -200.7294 0 128400 -200.7294 -200.7294 0.00088841416 0.00026590824 0.00030585292 0.0020934813 -200.7294 0 128500 -200.7294 -200.7294 0.00017517868 0.00021344904 0.00011237476 0.00019971223 -200.7294 0 128600 -200.7294 -200.7294 0.00023840864 0.00039218884 0.0005954142 -0.00027237711 -200.7294 0 128700 -200.7294 -200.7294 0.00023485324 1.7759905e-05 0.0002664704 0.00042032942 -200.7294 0 128800 -200.7294 -200.7294 2.1131076e-06 4.8984242e-07 2.7838915e-06 3.0655889e-06 -200.7294 0 128900 -200.7294 -200.7294 3.1457954e-08 4.7124106e-10 4.3849977e-08 5.0052645e-08 -200.7294 0 129000 -200.7294 -200.7294 -4.3188189e-08 -1.3752447e-07 6.441145e-08 -5.6451545e-08 -200.7294 0 129100 -200.7294 -200.7294 -1.1793983e-08 -2.1788987e-08 3.2037897e-09 -1.6796752e-08 -200.7294 0 129200 -200.7294 -200.7294 1.4242148e-08 5.0448289e-09 1.5903213e-08 2.1778402e-08 -200.7294 0 129216 -200.7294 -200.7294 1.2158663e-09 1.3744779e-09 2.1314375e-09 1.4168366e-10 -200.7294 0 Loop time of 13.4609 on 1 procs for 1286 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.729396359 -200.729400706 -200.729400706 Force two-norm initial, final = 0.059996 1.15639e-11 Force max component initial, final = 0.0437453 8.6297e-12 Final line search alpha, max atom move = 1 8.6297e-12 Iterations, force evaluations = 1286 2571 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.666 | 12.666 | 12.666 | 0.0 | 94.09 Neigh | 0.008244 | 0.008244 | 0.008244 | 0.0 | 0.06 Comm | 0.22699 | 0.22699 | 0.22699 | 0.0 | 1.69 Output | 0.00076652 | 0.00076652 | 0.00076652 | 0.0 | 0.01 Modify | 0.0025256 | 0.0025256 | 0.0025256 | 0.0 | 0.02 Other | | 0.5564 | | | 4.13 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: 74366 ave 74366 max 74366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74366 Ave neighs/atom = 641.086 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 : 129216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129216 -200.731 -200.731 -0.52567253 10.947418 -9.7658624 -2.7585731 -200.731 0 129300 -200.731 -200.731 -0.093154493 0.031059059 -0.25022012 -0.060302419 -200.731 0 129400 -200.731 -200.731 0.030823483 0.037096876 0.02355922 0.031814354 -200.731 0 129500 -200.731 -200.731 9.4131375e-05 0.00046571475 0.0058889234 -0.0060722441 -200.731 0 129600 -200.731 -200.731 -0.0074178914 -0.010590171 -0.0101447 -0.0015188033 -200.731 0 129700 -200.731 -200.731 0.0017673956 0.0023777307 0.0014645464 0.0014599096 -200.731 0 129800 -200.731 -200.731 0.00031815136 0.00030494537 0.00026904879 0.00038045991 -200.731 0 129900 -200.731 -200.731 0.00029303465 0.00041159665 0.00024565613 0.00022185116 -200.731 0 129989 -200.731 -200.731 -3.6452064e-07 -1.5726513e-06 -1.557951e-06 2.0370404e-06 -200.731 0 Loop time of 8.09328 on 1 procs for 773 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.730997562 -200.731001664 -200.731001664 Force two-norm initial, final = 0.0604793 3.48459e-08 Force max component initial, final = 0.0443209 8.36878e-09 Final line search alpha, max atom move = 0.5 4.18439e-09 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6707 | 7.6707 | 7.6707 | 0.0 | 94.78 Neigh | 0.0039561 | 0.0039561 | 0.0039561 | 0.0 | 0.05 Comm | 0.12252 | 0.12252 | 0.12252 | 0.0 | 1.51 Output | 0.00038981 | 0.00038981 | 0.00038981 | 0.0 | 0.00 Modify | 0.0015328 | 0.0015328 | 0.0015328 | 0.0 | 0.02 Other | | 0.2941 | | | 3.63 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: 74366 ave 74366 max 74366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74366 Ave neighs/atom = 641.086 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 : 129989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129989 -200.73233 -200.73233 -0.43696614 10.82359 -9.8391646 -2.2953241 -200.73233 0 130000 -200.73233 -200.73233 -0.5532856 -0.28641999 -0.51746176 -0.85597505 -200.73233 0 130100 -200.73233 -200.73233 0.063244691 0.00012757159 0.11399205 0.075614452 -200.73233 0 130200 -200.73233 -200.73233 -0.030974625 -0.083130579 0.0042350023 -0.014028297 -200.73233 0 130300 -200.73233 -200.73233 0.0013159 0.0029692093 -0.0037446885 0.0047231792 -200.73233 0 130400 -200.73233 -200.73233 2.281478e-07 -0.0011623593 0.0012041626 -4.1118829e-05 -200.73233 0 130427 -200.73233 -200.73233 -1.1549782e-05 -0.00020327705 0.00017468352 -6.0558101e-06 -200.73233 0 Loop time of 4.59043 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 = -200.732330311 -200.732334028 -200.732334028 Force two-norm initial, final = 0.0599767 1.10048e-06 Force max component initial, final = 0.0438194 8.22909e-07 Final line search alpha, max atom move = 1 8.22909e-07 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2721 | 4.2721 | 4.2721 | 0.0 | 93.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079927 | 0.079927 | 0.079927 | 0.0 | 1.74 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.01 Modify | 0.00088906 | 0.00088906 | 0.00088906 | 0.0 | 0.02 Other | | 0.2373 | | | 5.17 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: 74358 ave 74358 max 74358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74358 Ave neighs/atom = 641.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 130427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130427 -200.73338 -200.73338 -0.28369876 10.771274 -9.8425924 -1.7797783 -200.73338 0 130500 -200.73338 -200.73338 -0.011036192 0.038748067 -0.11258027 0.040723628 -200.73338 0 130600 -200.73338 -200.73338 -0.014409762 0.014453733 -0.034689944 -0.022993075 -200.73338 0 130700 -200.73338 -200.73338 0.0025170358 0.0095929722 -0.0031934795 0.0011516147 -200.73338 0 130765 -200.73338 -200.73338 -0.0075793752 0.00045279422 -0.018932215 -0.0042587051 -200.73338 0 Loop time of 3.52898 on 1 procs for 338 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.733378953 -200.733382328 -200.733382328 Force two-norm initial, final = 0.0595317 8.2235e-05 Force max component initial, final = 0.0436074 7.66515e-05 Final line search alpha, max atom move = 1 7.66515e-05 Iterations, force evaluations = 338 676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3342 | 3.3342 | 3.3342 | 0.0 | 94.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043641 | 0.043641 | 0.043641 | 0.0 | 1.24 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.00 Modify | 0.00068665 | 0.00068665 | 0.00068665 | 0.0 | 0.02 Other | | 0.1503 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9335 ave 9335 max 9335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74358 ave 74358 max 74358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74358 Ave neighs/atom = 641.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 130765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130765 -200.73413 -200.73413 -0.25291851 10.509328 -9.974758 -1.2933257 -200.73413 0 130800 -200.73413 -200.73413 -0.20195181 -0.28665356 -0.23608665 -0.083115202 -200.73413 0 130900 -200.73413 -200.73413 0.029406396 0.0059742386 0.0099046985 0.072340252 -200.73413 0 131000 -200.73413 -200.73413 -0.046119784 -0.062225403 -0.073223517 -0.0029104321 -200.73413 0 131100 -200.73413 -200.73413 0.043473507 0.046493916 0.040712493 0.043214112 -200.73413 0 131200 -200.73413 -200.73413 -0.0014758848 -0.0039835037 -0.013773624 0.013329474 -200.73413 0 131298 -200.73413 -200.73413 0.0021143982 0.003268067 0.00079043416 0.0022846935 -200.73413 0 Loop time of 5.57388 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 = -200.734128775 -200.73413202 -200.73413202 Force two-norm initial, final = 0.0589075 1.6505e-05 Force max component initial, final = 0.0425468 1.32298e-05 Final line search alpha, max atom move = 1 1.32298e-05 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2188 | 5.2188 | 5.2188 | 0.0 | 93.63 Neigh | 0.01215 | 0.01215 | 0.01215 | 0.0 | 0.22 Comm | 0.12562 | 0.12562 | 0.12562 | 0.0 | 2.25 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.01 Modify | 0.0010641 | 0.0010641 | 0.0010641 | 0.0 | 0.02 Other | | 0.216 | | | 3.88 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: 74578 ave 74578 max 74578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74578 Ave neighs/atom = 642.914 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 131298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131298 -200.73457 -200.73457 -0.050850581 10.513559 -9.9589613 -0.70714945 -200.73457 0 131300 -200.73457 -200.73457 -0.091052928 -0.064405854 -0.025390613 -0.18336232 -200.73457 0 131400 -200.73457 -200.73457 -0.015008319 -0.10023569 -0.033205116 0.088415853 -200.73457 0 131490 -200.73457 -200.73457 0.01093215 0.015917969 0.0065262529 0.010352227 -200.73457 0 Loop time of 2.02298 on 1 procs for 192 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.734565276 -200.734568201 -200.734568201 Force two-norm initial, final = 0.0587069 8.82941e-05 Force max component initial, final = 0.042564 6.44395e-05 Final line search alpha, max atom move = 1 6.44395e-05 Iterations, force evaluations = 192 384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9003 | 1.9003 | 1.9003 | 0.0 | 93.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028463 | 0.028463 | 0.028463 | 0.0 | 1.41 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.00 Modify | 0.00038385 | 0.00038385 | 0.00038385 | 0.0 | 0.02 Other | | 0.09375 | | | 4.63 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: 74562 ave 74562 max 74562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74562 Ave neighs/atom = 642.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 131490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131490 -200.73467 -200.73467 0.0052182297 10.159546 -10.023519 -0.12037247 -200.73467 0 131500 -200.73468 -200.73468 0.11521337 0.093853862 0.068614568 0.18317169 -200.73468 0 131600 -200.73468 -200.73468 -0.0050664145 -0.016769073 -0.01293496 0.01450479 -200.73468 0 131700 -200.73468 -200.73468 0.0063042008 0.0079960622 -0.00027958892 0.011196129 -200.73468 0 131800 -200.73468 -200.73468 0.0056223194 0.0022655421 0.0061631927 0.0084382233 -200.73468 0 131900 -200.73468 -200.73468 -0.00089489732 0.0072466715 0.017775327 -0.027706691 -200.73468 0 132000 -200.73468 -200.73468 0.0014159583 -0.0067531258 -0.0022504562 0.013251457 -200.73468 0 132100 -200.73468 -200.73468 0.00065431014 0.0037397594 -0.00037870956 -0.0013981194 -200.73468 0 132200 -200.73468 -200.73468 0.00036876912 0.00032799526 0.00040273525 0.00037557686 -200.73468 0 132300 -200.73468 -200.73468 2.2819202e-09 -6.5905e-09 -1.3889511e-08 2.7325772e-08 -200.73468 0 132400 -200.73468 -200.73468 3.1368538e-09 3.2371352e-08 -1.8124859e-09 -2.1148304e-08 -200.73468 0 132432 -200.73468 -200.73468 -3.9041346e-09 5.0534436e-10 -4.4197561e-09 -7.7979921e-09 -200.73468 0 Loop time of 9.87016 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 = -200.734674465 -200.734677258 -200.734677258 Force two-norm initial, final = 0.0577877 3.71402e-11 Force max component initial, final = 0.0411308 3.15701e-11 Final line search alpha, max atom move = 1 3.15701e-11 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3055 | 9.3055 | 9.3055 | 0.0 | 94.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17434 | 0.17434 | 0.17434 | 0.0 | 1.77 Output | 0.00056362 | 0.00056362 | 0.00056362 | 0.0 | 0.01 Modify | 0.0018358 | 0.0018358 | 0.0018358 | 0.0 | 0.02 Other | | 0.3879 | | | 3.93 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: 74794 ave 74794 max 74794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74794 Ave neighs/atom = 644.776 Neighbor list builds = 0 Dangerous builds = 0 All done Total wall time: 0:23:20 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 6.07015 6.07015 6.07015 Created orthogonal box = (0 0 0) to (7.43439 4.29225 203.267) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 9.91252 8.58449 10.5138 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 = 20.5961 ghost atom cutoff = 20.5961 binsize = 10.298, 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 -200.11441 -200.11441 200.60977 -267.09364 -267.09364 1136.0166 -200.11441 0 100 -200.33894 -200.33894 38.837873 33.139958 28.458396 54.915265 -200.33894 0 200 -200.34192 -200.34192 -5.7667263 -22.750078 -3.291952 8.7418508 -200.34192 0 300 -200.34284 -200.34284 2.7735241 -2.4880938 3.9461161 6.8625499 -200.34284 0 400 -200.34437 -200.34437 2.610406 -4.2259579 36.77198 -24.714804 -200.34437 0 500 -200.65585 -200.65585 107.24947 -56.171456 154.94976 222.97009 -200.65585 0 600 -200.70022 -200.70022 9.8156787 100.85664 -55.657477 -15.752129 -200.70022 0 700 -200.7193 -200.7193 -2.8663477 -43.679098 -27.418356 62.49841 -200.7193 0 800 -200.72329 -200.72329 -5.8814406 -21.282502 20.216437 -16.578257 -200.72329 0 900 -200.73039 -200.73039 -4.7441294 7.6234595 -20.371481 -1.4843671 -200.73039 0 1000 -200.73394 -200.73394 -7.9211736 -10.979412 -17.428896 4.6447878 -200.73394 0 1100 -200.73733 -200.73733 4.7916063 3.7335631 -8.6856985 19.326954 -200.73733 0 1200 -200.74068 -200.74068 1.0532476 1.6602735 1.0705478 0.42892134 -200.74068 0 1300 -200.74115 -200.74115 1.0235318 -2.6848278 2.7149468 3.0404765 -200.74115 0 1400 -200.74136 -200.74136 -2.690903 5.3897785 -7.3215809 -6.1409068 -200.74136 0 1500 -200.74153 -200.74153 0.53710839 0.28234661 1.6069851 -0.27800651 -200.74153 0 1600 -200.74156 -200.74156 -1.0737168 -1.4655615 -1.20959 -0.54599873 -200.74156 0 1700 -200.7416 -200.7416 -0.82119888 -0.9363489 -1.3186369 -0.20861085 -200.7416 0 1800 -200.74164 -200.74164 -0.24835629 -2.4367141 -0.14378847 1.8354337 -200.74164 0 1900 -200.74166 -200.74166 0.026989972 -0.2454956 -0.45937209 0.78583761 -200.74166 0 2000 -200.74169 -200.74169 1.2606226 3.085214 0.1282277 0.56842608 -200.74169 0 2100 -200.7417 -200.7417 -0.017523872 -0.17087736 0.0083618962 0.10994385 -200.7417 0 2200 -200.7417 -200.7417 -0.47169757 0.041133881 -0.24161791 -1.2146087 -200.7417 0 2300 -200.74171 -200.74171 -0.28660921 1.4213707 -1.2973273 -0.98387107 -200.74171 0 2400 -200.74172 -200.74172 0.11563377 0.11777581 -0.084711073 0.31383657 -200.74172 0 2500 -200.74172 -200.74172 -0.10720862 -0.15978335 -0.0051942734 -0.15664824 -200.74172 0 2600 -200.74172 -200.74172 0.020606751 -0.32271084 -0.15138168 0.53591277 -200.74172 0 2700 -200.74172 -200.74172 0.0040261797 0.3455682 -0.13243068 -0.20105897 -200.74172 0 2800 -200.74172 -200.74172 -0.054734937 -0.06997818 -0.053370456 -0.040856175 -200.74172 0 2900 -200.74172 -200.74172 -0.016221226 -0.04329871 0.0042629012 -0.0096278703 -200.74172 0 3000 -200.74172 -200.74172 -0.011580167 0.031479752 0.025738153 -0.091958407 -200.74172 0 3100 -200.74172 -200.74172 -0.043044413 -0.12970081 -0.061132404 0.061699971 -200.74172 0 3200 -200.74172 -200.74172 -0.21473951 -0.24002471 -0.027890899 -0.37630291 -200.74172 0 3300 -200.74172 -200.74172 0.031266942 0.076381555 0.029775426 -0.012356155 -200.74172 0 3400 -200.74172 -200.74172 -0.0098092893 -0.0062183502 -0.0079806512 -0.015228866 -200.74172 0 3500 -200.74172 -200.74172 -0.0034173579 -0.0012423383 0.034989255 -0.04399899 -200.74172 0 3600 -200.74172 -200.74172 -0.0068567209 -0.018476866 -0.013726442 0.011633145 -200.74172 0 3700 -200.74172 -200.74172 0.00072619555 0.0031444193 -0.00059461294 -0.00037121966 -200.74172 0 3800 -200.74172 -200.74172 0.0046645739 -0.0020961284 0.0094744626 0.0066153874 -200.74172 0 3900 -200.74172 -200.74172 4.4426664e-05 0.00012333941 0.00023667487 -0.00022673428 -200.74172 0 3998 -200.74172 -200.74172 6.6596137e-06 0.001124247 -0.0006423809 -0.0004618873 -200.74172 0 Loop time of 46.2782 on 1 procs for 3998 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.114409236 -200.741718467 -200.741718467 Force two-norm initial, final = 5.02153 5.68982e-06 Force max component initial, final = 4.59908 4.56617e-06 Final line search alpha, max atom move = 1 4.56617e-06 Iterations, force evaluations = 3998 7992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.066 | 39.066 | 39.066 | 0.0 | 84.42 Neigh | 4.3568 | 4.3568 | 4.3568 | 0.0 | 9.41 Comm | 1.0094 | 1.0094 | 1.0094 | 0.0 | 2.18 Output | 0.0022986 | 0.0022986 | 0.0022986 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.844 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9390 ave 9390 max 9390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73282 ave 73282 max 73282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73282 Ave neighs/atom = 631.741 Neighbor list builds = 1474 Dangerous builds = 961 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 3998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3998 -200.10522 -200.10522 202.54448 294.65672 -822.15955 1135.1363 -200.10522 0 4000 -200.12969 -200.12969 171.36827 151.73763 284.60041 77.766774 -200.12969 0 4100 -200.64207 -200.64207 -27.5411 -55.177766 25.922006 -53.367542 -200.64207 0 4200 -200.70411 -200.70411 12.352808 9.6418475 22.855363 4.5612138 -200.70411 0 4300 -200.72821 -200.72821 -2.3806631 -11.130754 11.702075 -7.7133105 -200.72821 0 4400 -200.73249 -200.73249 -0.50426635 0.93615933 -2.6582537 0.20929529 -200.73249 0 4500 -200.7331 -200.7331 1.7147834 -1.4328487 -2.0217186 8.5989175 -200.7331 0 4600 -200.73357 -200.73357 -2.0650793 -1.3950711 -1.7215151 -3.0786516 -200.73357 0 4700 -200.73457 -200.73457 1.4229194 0.58007989 2.3880605 1.3006178 -200.73457 0 4800 -200.73464 -200.73464 1.2369016 0.985384 2.3487174 0.37660332 -200.73464 0 4900 -200.73483 -200.73483 -0.74711578 0.20030639 -0.6291687 -1.812485 -200.73483 0 5000 -200.73488 -200.73488 2.0750153 2.6016825 1.1225082 2.5008553 -200.73488 0 5100 -200.73492 -200.73492 -0.10666402 0.65527539 -1.1392392 0.16397179 -200.73492 0 5200 -200.73493 -200.73493 0.030673548 -0.091982006 0.69562536 -0.51162271 -200.73493 0 5300 -200.73494 -200.73494 0.61033892 0.50138437 0.61679053 0.71284186 -200.73494 0 5400 -200.73495 -200.73495 -1.4060235 -1.3956929 -0.87781273 -1.9445648 -200.73495 0 5500 -200.73496 -200.73496 -0.61485497 -0.9749583 -0.32395917 -0.54564744 -200.73496 0 5600 -200.73497 -200.73497 -0.58548565 -0.55159802 -0.69097196 -0.51388698 -200.73497 0 5700 -200.73497 -200.73497 0.0012162749 0.79653101 -0.18765667 -0.60522552 -200.73497 0 5800 -200.73497 -200.73497 0.044086327 0.23475421 -0.1791837 0.076688475 -200.73497 0 5900 -200.73498 -200.73498 0.005944651 0.10059518 0.1654794 -0.24824063 -200.73498 0 6000 -200.73498 -200.73498 0.028072449 -0.22543931 -0.061613408 0.37127007 -200.73498 0 6100 -200.73498 -200.73498 -0.095412928 -0.4045699 -0.40372585 0.52205696 -200.73498 0 6200 -200.73498 -200.73498 0.020480032 0.0081964608 -0.2284802 0.28172383 -200.73498 0 6300 -200.73498 -200.73498 0.16460226 0.17647319 0.38462417 -0.067290569 -200.73498 0 6400 -200.73498 -200.73498 0.03409914 0.12128213 0.062336416 -0.081321124 -200.73498 0 6500 -200.73498 -200.73498 -0.011731641 -0.0088523645 -0.011505263 -0.014837296 -200.73498 0 6600 -200.73498 -200.73498 -0.021759697 -0.015718219 -0.022474969 -0.027085904 -200.73498 0 6700 -200.73498 -200.73498 -0.016739158 -0.018778998 -0.022574736 -0.0088637389 -200.73498 0 6800 -200.73498 -200.73498 -0.014726133 -0.011435367 -0.01879924 -0.013943791 -200.73498 0 6900 -200.73498 -200.73498 0.0020362099 0.0073917859 0.00034556279 -0.0016287189 -200.73498 0 7000 -200.73498 -200.73498 -0.00067925305 -0.016851156 -0.0050878895 0.019901287 -200.73498 0 7100 -200.73498 -200.73498 0.020046917 -0.00099556752 0.010369813 0.050766505 -200.73498 0 7200 -200.73498 -200.73498 -0.00328897 -0.0021097578 -0.0035566421 -0.00420051 -200.73498 0 7277 -200.73498 -200.73498 0.00063548469 0.003072094 0.0017417449 -0.0029073849 -200.73498 0 Loop time of 36.9889 on 1 procs for 3279 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.1052179 -200.734981078 -200.734981078 Force two-norm initial, final = 5.93826 2.80503e-05 Force max component initial, final = 4.59533 1.23955e-05 Final line search alpha, max atom move = 1 1.23955e-05 Iterations, force evaluations = 3279 6556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.215 | 32.215 | 32.215 | 0.0 | 87.09 Neigh | 2.7045 | 2.7045 | 2.7045 | 0.0 | 7.31 Comm | 0.71727 | 0.71727 | 0.71727 | 0.0 | 1.94 Output | 0.0019329 | 0.0019329 | 0.0019329 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.35 | | | 3.65 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: 74882 ave 74882 max 74882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74882 Ave neighs/atom = 645.534 Neighbor list builds = 914 Dangerous builds = 577 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7277 -200.60639 -200.60639 40.652564 -411.4182 314.40269 218.9732 -200.60639 0 7300 -200.61588 -200.61588 -5.5424958 -8.5870297 -2.1976845 -5.8427732 -200.61588 0 7400 -200.61667 -200.61667 -0.76990432 -0.66721322 0.034522975 -1.6770227 -200.61667 0 7500 -200.61671 -200.61671 -0.019018262 0.18234118 -0.096164791 -0.14323118 -200.61671 0 7600 -200.61671 -200.61671 -0.30583272 -0.5294713 -0.22039197 -0.16763489 -200.61671 0 7700 -200.61671 -200.61671 0.22881506 0.27942028 0.28337207 0.12365281 -200.61671 0 7800 -200.61671 -200.61671 0.26914832 0.24987419 0.29488852 0.26268225 -200.61671 0 7900 -200.61671 -200.61671 0.0091956833 -0.028865569 -0.0071246039 0.063577222 -200.61671 0 8000 -200.61671 -200.61671 0.013420387 -0.016986079 -0.050280674 0.10752791 -200.61671 0 8100 -200.61671 -200.61671 -0.08420633 -0.10279927 -0.23626459 0.086444877 -200.61671 0 8200 -200.61671 -200.61671 -0.0069066251 0.019544378 -0.00097286495 -0.039291388 -200.61671 0 8300 -200.61671 -200.61671 -0.00094987412 -0.00057002558 0.00054294055 -0.0028225373 -200.61671 0 8372 -200.61671 -200.61671 -1.341665e-05 -4.3249435e-05 -1.6147308e-06 4.6142176e-06 -200.61671 0 Loop time of 12.0058 on 1 procs for 1095 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.60639366 -200.616712473 -200.616712473 Force two-norm initial, final = 2.28323 1.62342e-06 Force max component initial, final = 1.66565 3.31538e-07 Final line search alpha, max atom move = 0.5 1.65769e-07 Iterations, force evaluations = 1095 2190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.847 | 10.847 | 10.847 | 0.0 | 90.34 Neigh | 0.47801 | 0.47801 | 0.47801 | 0.0 | 3.98 Comm | 0.18614 | 0.18614 | 0.18614 | 0.0 | 1.55 Output | 0.00064182 | 0.00064182 | 0.00064182 | 0.0 | 0.01 Modify | 0.0022471 | 0.0022471 | 0.0022471 | 0.0 | 0.02 Other | | 0.4922 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73850 ave 73850 max 73850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73850 Ave neighs/atom = 636.638 Neighbor list builds = 161 Dangerous builds = 112 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8372 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 8372 -200.61664 -200.61664 0.025671646 -0.16604854 0.097120195 0.14594328 -200.61664 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: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73858 ave 73858 max 73858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73858 Ave neighs/atom = 636.707 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 : 8372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8372 -200.61664 -200.61664 0.025671646 -0.16604854 0.097120195 0.14594328 -200.61664 0 8400 -200.61664 -200.61664 -0.0044341719 0.0068984935 0.015268615 -0.035469624 -200.61664 0 8500 -200.61664 -200.61664 0.0054103252 0.0054428163 0.0033657937 0.0074223657 -200.61664 0 8600 -200.61664 -200.61664 0.00059814145 -0.0031439527 0.00036205274 0.0045763243 -200.61664 0 8700 -200.61664 -200.61664 -0.005342951 -0.0063234671 -0.0070372293 -0.0026681565 -200.61664 0 8702 -200.61664 -200.61664 0.0038000623 0.0019223092 0.0006842347 0.0087936429 -200.61664 0 Loop time of 3.46986 on 1 procs for 330 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.616640726 -200.616640743 -200.616640743 Force two-norm initial, final = 0.00101176 3.92307e-05 Force max component initial, final = 0.000672449 3.56117e-05 Final line search alpha, max atom move = 1 3.56117e-05 Iterations, force evaluations = 330 660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2601 | 3.2601 | 3.2601 | 0.0 | 93.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067843 | 0.067843 | 0.067843 | 0.0 | 1.96 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.01 Modify | 0.00064969 | 0.00064969 | 0.00064969 | 0.0 | 0.02 Other | | 0.141 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73858 ave 73858 max 73858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73858 Ave neighs/atom = 636.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8702 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 8702 -200.61662 -200.61662 0.013287285 -0.057065509 0.02748922 0.069438145 -200.61662 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: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73842 ave 73842 max 73842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73842 Ave neighs/atom = 636.569 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8702 -200.61662 -200.61662 0.013287285 -0.057065509 0.02748922 0.069438145 -200.61662 0 8800 -200.61662 -200.61662 0.0016994914 -0.00055530765 -0.011773354 0.017427136 -200.61662 0 8900 -200.61662 -200.61662 0.0023250788 0.0042010019 0.001039529 0.0017347055 -200.61662 0 9000 -200.61662 -200.61662 -7.4709225e-06 0.0045742347 -0.0027039319 -0.0018927156 -200.61662 0 9015 -200.61662 -200.61662 0.00073844918 0.00010293456 1.4419697e-05 0.0020979933 -200.61662 0 Loop time of 3.2917 on 1 procs for 313 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.61661759 -200.616617605 -200.616617605 Force two-norm initial, final = 0.00045052 9.67866e-06 Force max component initial, final = 0.000281205 8.49627e-06 Final line search alpha, max atom move = 1 8.49627e-06 Iterations, force evaluations = 313 626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0969 | 3.0969 | 3.0969 | 0.0 | 94.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04163 | 0.04163 | 0.04163 | 0.0 | 1.26 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00062037 | 0.00062037 | 0.00062037 | 0.0 | 0.02 Other | | 0.1523 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73842 ave 73842 max 73842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73842 Ave neighs/atom = 636.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9015 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 9015 -200.61664 -200.61664 -0.0059780619 0.04814466 -0.043499436 -0.022579409 -200.61664 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: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73842 ave 73842 max 73842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73842 Ave neighs/atom = 636.569 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9015 -200.61664 -200.61664 -0.0059780619 0.04814466 -0.043499436 -0.022579409 -200.61664 0 9100 -200.61664 -200.61664 -0.00016856339 0.0057967464 -0.01158779 0.0052853533 -200.61664 0 9165 -200.61664 -200.61664 -0.00027440568 -0.00016435073 0.0024410385 -0.0030999048 -200.61664 0 Loop time of 1.56193 on 1 procs for 150 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 = -200.616643059 -200.616643073 -200.616643073 Force two-norm initial, final = 0.000367627 1.61839e-05 Force max component initial, final = 0.000194972 1.25537e-05 Final line search alpha, max atom move = 1 1.25537e-05 Iterations, force evaluations = 150 300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4626 | 1.4626 | 1.4626 | 0.0 | 93.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0242 | 0.0242 | 0.0242 | 0.0 | 1.55 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.00031853 | 0.00031853 | 0.00031853 | 0.0 | 0.02 Other | | 0.0748 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73842 ave 73842 max 73842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73842 Ave neighs/atom = 636.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9165 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 9165 -200.61662 -200.61662 0.0051122682 -0.037584392 0.033002443 0.019918754 -200.61662 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: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73842 ave 73842 max 73842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73842 Ave neighs/atom = 636.569 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9165 -200.61662 -200.61662 0.0051122682 -0.037584392 0.033002443 0.019918754 -200.61662 0 9200 -200.61662 -200.61662 -0.0012330781 -0.0050099596 -0.005269991 0.0065807162 -200.61662 0 9300 -200.61662 -200.61662 4.2906748e-05 -0.00033221787 0.0003060258 0.00015491231 -200.61662 0 9400 -200.61662 -200.61662 -1.1345855e-06 -2.2113619e-06 6.5007887e-07 -1.8424733e-06 -200.61662 0 9500 -200.61662 -200.61662 2.2803766e-07 1.7096484e-07 3.9879857e-07 1.1434956e-07 -200.61662 0 9600 -200.61662 -200.61662 6.4323205e-08 2.337154e-08 1.0957115e-07 6.0026922e-08 -200.61662 0 9700 -200.61662 -200.61662 4.4551794e-09 1.8217758e-08 4.8595532e-09 -9.7117732e-09 -200.61662 0 9800 -200.61662 -200.61662 1.8007587e-09 4.6719226e-09 -2.3869248e-10 9.6904603e-10 -200.61662 0 9814 -200.61662 -200.61662 -9.8906876e-11 -1.2175853e-10 -2.5913699e-10 8.4174884e-11 -200.61662 0 Loop time of 6.82074 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 = -200.61662426 -200.616624263 -200.616624263 Force two-norm initial, final = 0.000249309 1.66515e-12 Force max component initial, final = 0.000152206 1.04943e-12 Final line search alpha, max atom move = 1 1.04943e-12 Iterations, force evaluations = 649 1297 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3984 | 6.3984 | 6.3984 | 0.0 | 93.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11797 | 0.11797 | 0.11797 | 0.0 | 1.73 Output | 0.00039124 | 0.00039124 | 0.00039124 | 0.0 | 0.01 Modify | 0.0013058 | 0.0013058 | 0.0013058 | 0.0 | 0.02 Other | | 0.3026 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73842 ave 73842 max 73842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73842 Ave neighs/atom = 636.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9814 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 9814 -200.61662 -200.61662 0.0013357842 -0.010663286 0.012981839 0.0016887997 -200.61662 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: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73842 ave 73842 max 73842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73842 Ave neighs/atom = 636.569 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9814 -200.61662 -200.61662 0.0013357842 -0.010663286 0.012981839 0.0016887997 -200.61662 0 9881 -200.61662 -200.61662 -0.0015202877 -0.00084807954 -0.0030242665 -0.000688517 -200.61662 0 Loop time of 0.703791 on 1 procs for 67 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.616617601 -200.616617604 -200.616617604 Force two-norm initial, final = 0.000137076 1.52318e-05 Force max component initial, final = 5.25728e-05 1.22474e-05 Final line search alpha, max atom move = 1 1.22474e-05 Iterations, force evaluations = 67 134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66957 | 0.66957 | 0.66957 | 0.0 | 95.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015411 | 0.015411 | 0.015411 | 0.0 | 2.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.02 Other | | 0.01868 | | | 2.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73842 ave 73842 max 73842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73842 Ave neighs/atom = 636.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9881 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 9881 -200.61662 -200.61662 -0.0042353593 0.015245179 -0.0076214146 -0.020329842 -200.61662 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: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73842 ave 73842 max 73842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73842 Ave neighs/atom = 636.569 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9881 -200.61662 -200.61662 -0.0042353593 0.015245179 -0.0076214146 -0.020329842 -200.61662 0 9900 -200.61662 -200.61662 -0.0095188571 0.0062376085 -0.01669905 -0.01809513 -200.61662 0 9904 -200.61662 -200.61662 0.0040095239 0.0064309316 0.0015040105 0.0040936296 -200.61662 0 Loop time of 0.244342 on 1 procs for 23 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.616623094 -200.616623097 -200.616623097 Force two-norm initial, final = 0.000160995 3.57097e-05 Force max component initial, final = 8.23301e-05 2.60434e-05 Final line search alpha, max atom move = 1 2.60434e-05 Iterations, force evaluations = 23 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22706 | 0.22706 | 0.22706 | 0.0 | 92.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0025134 | 0.0025134 | 0.0025134 | 0.0 | 1.03 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.02 Modify | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.02 Other | | 0.01467 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73842 ave 73842 max 73842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73842 Ave neighs/atom = 636.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9904 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 9904 -200.61662 -200.61662 0.0058740644 -0.0049647821 0.0060031277 0.016583848 -200.61662 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: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73842 ave 73842 max 73842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73842 Ave neighs/atom = 636.569 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9904 -200.61662 -200.61662 0.0058740644 -0.0049647821 0.0060031277 0.016583848 -200.61662 0 10000 -200.61662 -200.61662 -0.0014857958 -0.001138444 -0.0019625374 -0.001356406 -200.61662 0 10029 -200.61662 -200.61662 7.5672578e-08 -1.9291421e-05 1.832854e-05 1.1898993e-06 -200.61662 0 Loop time of 1.31857 on 1 procs for 125 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.616618831 -200.616618832 -200.616618832 Force two-norm initial, final = 9.80996e-05 3.59618e-07 Force max component initial, final = 6.71599e-05 8.3742e-08 Final line search alpha, max atom move = 0.5 4.1871e-08 Iterations, force evaluations = 125 250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2455 | 1.2455 | 1.2455 | 0.0 | 94.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013398 | 0.013398 | 0.013398 | 0.0 | 1.02 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.02 Other | | 0.05938 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73842 ave 73842 max 73842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73842 Ave neighs/atom = 636.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10029 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 10029 -200.61662 -200.61662 0.00085206571 -0.0047268532 0.00012338652 0.0071596639 -200.61662 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: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73842 ave 73842 max 73842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73842 Ave neighs/atom = 636.569 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10029 -200.61662 -200.61662 0.00085206571 -0.0047268532 0.00012338652 0.0071596639 -200.61662 0 10100 -200.61662 -200.61662 -0.0010275577 0.0016667456 -0.002157243 -0.0025921757 -200.61662 0 10200 -200.61662 -200.61662 -2.3237895e-05 -3.8897935e-05 3.3900305e-06 -3.4205779e-05 -200.61662 0 10300 -200.61662 -200.61662 -9.4811103e-08 1.8064109e-08 -2.7654202e-08 -2.7484321e-07 -200.61662 0 10376 -200.61662 -200.61662 9.2914256e-11 -3.1074808e-10 5.1304912e-10 7.6441732e-11 -200.61662 0 Loop time of 3.64181 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 = -200.616617604 -200.616617605 -200.616617605 Force two-norm initial, final = 6.88342e-05 9.6586e-12 Force max component initial, final = 2.89946e-05 2.12248e-12 Final line search alpha, max atom move = 1 2.12248e-12 Iterations, force evaluations = 347 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4504 | 3.4504 | 3.4504 | 0.0 | 94.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053251 | 0.053251 | 0.053251 | 0.0 | 1.46 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.00 Modify | 0.00068331 | 0.00068331 | 0.00068331 | 0.0 | 0.02 Other | | 0.1374 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73842 ave 73842 max 73842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73842 Ave neighs/atom = 636.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10376 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 10376 -200.61662 -200.61662 -0.00016078111 0.0019818882 -0.0042898847 0.0018256532 -200.61662 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: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73842 ave 73842 max 73842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73842 Ave neighs/atom = 636.569 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10376 -200.61662 -200.61662 -0.00016078111 0.0019818882 -0.0042898847 0.0018256532 -200.61662 0 10400 -200.61662 -200.61662 -0.00037388343 -0.00087356267 -0.0001430293 -0.00010505833 -200.61662 0 10500 -200.61662 -200.61662 0.0025620592 0.0024097179 0.0030077214 0.0022687384 -200.61662 0 10600 -200.61662 -200.61662 -0.00010195599 -0.00014333029 -1.7263225e-05 -0.00014527445 -200.61662 0 10700 -200.61662 -200.61662 1.1701695e-05 2.8322176e-06 2.1116942e-05 1.1155925e-05 -200.61662 0 10800 -200.61662 -200.61662 -8.6921598e-08 5.4413992e-08 -2.2652671e-07 -8.8652072e-08 -200.61662 0 10900 -200.61662 -200.61662 1.017587e-08 -5.0435721e-09 8.6567453e-09 2.6914437e-08 -200.61662 0 11000 -200.61662 -200.61662 3.5888276e-09 5.7940192e-10 4.0665628e-09 6.1205183e-09 -200.61662 0 11053 -200.61662 -200.61662 -5.2761726e-09 -6.6633292e-09 -3.4709519e-09 -5.6942368e-09 -200.61662 0 Loop time of 7.09169 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 = -200.616619414 -200.616619415 -200.616619415 Force two-norm initial, final = 6.27579e-05 4.014e-11 Force max component initial, final = 2.14842e-05 2.69846e-11 Final line search alpha, max atom move = 1 2.69846e-11 Iterations, force evaluations = 677 1353 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.659 | 6.659 | 6.659 | 0.0 | 93.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10846 | 0.10846 | 0.10846 | 0.0 | 1.53 Output | 0.00039601 | 0.00039601 | 0.00039601 | 0.0 | 0.01 Modify | 0.0013342 | 0.0013342 | 0.0013342 | 0.0 | 0.02 Other | | 0.3225 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73842 ave 73842 max 73842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73842 Ave neighs/atom = 636.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11053 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 11053 -200.61662 -200.61662 0.00020716463 -0.0018283959 0.0026951979 -0.0002453081 -200.61662 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: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73842 ave 73842 max 73842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73842 Ave neighs/atom = 636.569 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11053 -200.61662 -200.61662 0.00020716463 -0.0018283959 0.0026951979 -0.0002453081 -200.61662 0 11100 -200.61662 -200.61662 -0.00098096256 -0.0003316772 -0.0016408208 -0.00097038971 -200.61662 0 11200 -200.61662 -200.61662 -1.1008872e-08 -4.0270635e-07 -2.7080429e-07 6.4048403e-07 -200.61662 0 11226 -200.61662 -200.61662 3.6788416e-07 5.1728734e-07 2.197945e-07 3.6657062e-07 -200.61662 0 Loop time of 1.82616 on 1 procs for 173 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 = -200.61661813 -200.61661813 -200.61661813 Force two-norm initial, final = 3.24876e-05 2.73923e-09 Force max component initial, final = 1.09323e-05 2.09487e-09 Final line search alpha, max atom move = 1 2.09487e-09 Iterations, force evaluations = 173 346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7145 | 1.7145 | 1.7145 | 0.0 | 93.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046869 | 0.046869 | 0.046869 | 0.0 | 2.57 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00034642 | 0.00034642 | 0.00034642 | 0.0 | 0.02 Other | | 0.06431 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73842 ave 73842 max 73842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73842 Ave neighs/atom = 636.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11226 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 11226 -200.61662 -200.61662 -4.5654774e-05 -0.00015552237 0.001596692 -0.001578134 -200.61662 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: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73842 ave 73842 max 73842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73842 Ave neighs/atom = 636.569 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11226 -200.61662 -200.61662 -4.5654774e-05 -0.00015552237 0.001596692 -0.001578134 -200.61662 0 11300 -200.61662 -200.61662 0.00024035489 -0.00012144387 0.00099173007 -0.00014922154 -200.61662 0 11400 -200.61662 -200.61662 -0.0004831712 -0.00062141949 -0.00020468113 -0.00062341298 -200.61662 0 11500 -200.61662 -200.61662 -4.5137092e-06 0.00069180372 0.00023433179 -0.00093967663 -200.61662 0 11600 -200.61662 -200.61662 -0.00015854606 -0.00045173996 0.00017837821 -0.00020227643 -200.61662 0 11676 -200.61662 -200.61662 -1.6912322e-07 -1.828285e-07 -2.0557232e-07 -1.1896885e-07 -200.61662 0 Loop time of 4.71425 on 1 procs for 450 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.616617604 -200.616617605 -200.616617605 Force two-norm initial, final = 3.10156e-05 1.22622e-09 Force max component initial, final = 1.05526e-05 8.32509e-10 Final line search alpha, max atom move = 1 8.32509e-10 Iterations, force evaluations = 450 899 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4592 | 4.4592 | 4.4592 | 0.0 | 94.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080463 | 0.080463 | 0.080463 | 0.0 | 1.71 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.00 Modify | 0.00088167 | 0.00088167 | 0.00088167 | 0.0 | 0.02 Other | | 0.1735 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73842 ave 73842 max 73842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73842 Ave neighs/atom = 636.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11676 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 11676 -200.61662 -200.61662 -0.00029938309 0.0015161331 0.00049753522 -0.0029118176 -200.61662 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: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73842 ave 73842 max 73842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73842 Ave neighs/atom = 636.569 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11676 -200.61662 -200.61662 -0.00029938309 0.0015161331 0.00049753522 -0.0029118176 -200.61662 0 11700 -200.61662 -200.61662 1.1894746e-05 0.0027865923 0.0025782118 -0.0053291199 -200.61662 0 11800 -200.61662 -200.61662 1.8874667e-06 1.5356167e-06 1.8296333e-06 2.2971499e-06 -200.61662 0 11900 -200.61662 -200.61662 1.1532866e-08 9.1017697e-09 1.1369081e-08 1.4127746e-08 -200.61662 0 12000 -200.61662 -200.61662 1.5986663e-10 4.9726752e-10 -9.0946794e-10 8.9180031e-10 -200.61662 0 12070 -200.61662 -200.61662 5.2791649e-10 3.2273512e-10 7.4142235e-10 5.1959199e-10 -200.61662 0 Loop time of 4.1545 on 1 procs for 394 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 = -200.616617838 -200.616617839 -200.616617839 Force two-norm initial, final = 3.25642e-05 4.29877e-12 Force max component initial, final = 1.1792e-05 3.00255e-12 Final line search alpha, max atom move = 1 3.00255e-12 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9434 | 3.9434 | 3.9434 | 0.0 | 94.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066991 | 0.066991 | 0.066991 | 0.0 | 1.61 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.01 Modify | 0.00079203 | 0.00079203 | 0.00079203 | 0.0 | 0.02 Other | | 0.1431 | | | 3.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73842 ave 73842 max 73842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73842 Ave neighs/atom = 636.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12070 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 12070 -200.61662 -200.61662 0.00018130242 -0.00096752044 -0.00011130465 0.0016227323 -200.61662 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: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73842 ave 73842 max 73842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73842 Ave neighs/atom = 636.569 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12070 -200.61662 -200.61662 0.00018130242 -0.00096752044 -0.00011130465 0.0016227323 -200.61662 0 12100 -200.61662 -200.61662 -0.00025178493 -0.000413025 -7.9958762e-05 -0.00026237102 -200.61662 0 Loop time of 0.317619 on 1 procs for 30 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.616617627 -200.616617627 -200.616617627 Force two-norm initial, final = 1.66967e-05 2.18258e-06 Force max component initial, final = 6.5716e-06 1.67263e-06 Final line search alpha, max atom move = 1 1.67263e-06 Iterations, force evaluations = 30 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30568 | 0.30568 | 0.30568 | 0.0 | 96.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0033689 | 0.0033689 | 0.0033689 | 0.0 | 1.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.02 Other | | 0.008505 | | | 2.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73842 ave 73842 max 73842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73842 Ave neighs/atom = 636.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12100 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 12100 -200.61662 -200.61662 -0.00013377864 -0.0009624703 -0.0004659374 0.0010270718 -200.61662 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: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73842 ave 73842 max 73842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73842 Ave neighs/atom = 636.569 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12100 -200.61662 -200.61662 -0.00013377864 -0.0009624703 -0.0004659374 0.0010270718 -200.61662 0 12200 -200.61662 -200.61662 -1.2712555e-05 1.992086e-05 -4.299523e-05 -1.5063296e-05 -200.61662 0 12300 -200.61662 -200.61662 -2.5482512e-07 3.5882694e-07 2.6700866e-07 -1.390311e-06 -200.61662 0 12400 -200.61662 -200.61662 -3.9488583e-08 3.6636923e-08 2.7780918e-08 -1.8288359e-07 -200.61662 0 12450 -200.61662 -200.61662 -1.4761105e-07 -2.0192939e-07 -1.3063658e-07 -1.1026719e-07 -200.61662 0 Loop time of 3.66953 on 1 procs for 350 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.616617604 -200.616617605 -200.616617605 Force two-norm initial, final = 1.59981e-05 1.07253e-09 Force max component initial, final = 5.33915e-06 8.17757e-10 Final line search alpha, max atom move = 1 8.17757e-10 Iterations, force evaluations = 350 699 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4767 | 3.4767 | 3.4767 | 0.0 | 94.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061903 | 0.061903 | 0.061903 | 0.0 | 1.69 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.00 Modify | 0.00072122 | 0.00072122 | 0.00072122 | 0.0 | 0.02 Other | | 0.1301 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73842 ave 73842 max 73842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73842 Ave neighs/atom = 636.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12450 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 12450 -200.61662 -200.61662 5.4558619e-05 -0.0001315439 -0.00066080207 0.00095602182 -200.61662 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: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73842 ave 73842 max 73842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73842 Ave neighs/atom = 636.569 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12450 -200.61662 -200.61662 5.4558619e-05 -0.0001315439 -0.00066080207 0.00095602182 -200.61662 0 12500 -200.61662 -200.61662 1.6454094e-05 0.0014935282 -0.0012495671 -0.00019459882 -200.61662 0 12600 -200.61662 -200.61662 -5.0982302e-07 -2.7698908e-06 -2.1998405e-06 3.4402623e-06 -200.61662 0 12671 -200.61662 -200.61662 -5.2779548e-09 -1.3141291e-08 -2.8270019e-09 1.3442803e-10 -200.61662 0 Loop time of 2.35596 on 1 procs for 221 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.616617772 -200.616617772 -200.616617772 Force two-norm initial, final = 1.55613e-05 7.31542e-11 Force max component initial, final = 5.25036e-06 5.32185e-11 Final line search alpha, max atom move = 1 5.32185e-11 Iterations, force evaluations = 221 442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2201 | 2.2201 | 2.2201 | 0.0 | 94.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032017 | 0.032017 | 0.032017 | 0.0 | 1.36 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.00 Modify | 0.00044584 | 0.00044584 | 0.00044584 | 0.0 | 0.02 Other | | 0.1032 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73842 ave 73842 max 73842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73842 Ave neighs/atom = 636.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12671 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 12671 -200.61662 -200.61662 -1.9434692e-05 1.331734e-05 0.00036472401 -0.00043634543 -200.61662 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: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73842 ave 73842 max 73842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73842 Ave neighs/atom = 636.569 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12671 -200.61662 -200.61662 -1.9434692e-05 1.331734e-05 0.00036472401 -0.00043634543 -200.61662 0 12700 -200.61662 -200.61662 5.4855953e-06 -8.5748679e-05 0.00010563185 -3.4263874e-06 -200.61662 0 12800 -200.61662 -200.61662 3.8378396e-09 -8.4092865e-08 9.1175369e-08 4.4310149e-09 -200.61662 0 12900 -200.61662 -200.61662 -2.7376115e-08 -1.4989213e-08 -5.4813293e-08 -1.2325838e-08 -200.61662 0 13000 -200.61662 -200.61662 7.6639148e-10 1.5761614e-09 2.3836932e-10 4.8464366e-10 -200.61662 0 13049 -200.61662 -200.61662 -1.9687056e-10 -3.057236e-10 -2.1700369e-10 -6.7884378e-11 -200.61662 0 Loop time of 3.96402 on 1 procs for 378 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.616617665 -200.616617665 -200.616617665 Force two-norm initial, final = 7.76123e-06 2.78142e-12 Force max component initial, final = 2.62624e-06 1.23809e-12 Final line search alpha, max atom move = 1 1.23809e-12 Iterations, force evaluations = 378 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7521 | 3.7521 | 3.7521 | 0.0 | 94.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081116 | 0.081116 | 0.081116 | 0.0 | 2.05 Output | 0.00025249 | 0.00025249 | 0.00025249 | 0.0 | 0.01 Modify | 0.00076032 | 0.00076032 | 0.00076032 | 0.0 | 0.02 Other | | 0.1298 | | | 3.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73842 ave 73842 max 73842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73842 Ave neighs/atom = 636.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13049 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 13049 -200.61662 -200.61662 -3.5254125e-05 0.0001178524 0.00029605596 -0.00051967073 -200.61662 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: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73842 ave 73842 max 73842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73842 Ave neighs/atom = 636.569 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13049 -200.61662 -200.61662 -3.5254125e-05 0.0001178524 0.00029605596 -0.00051967073 -200.61662 0 13097 -200.61662 -200.61662 1.3841468e-05 1.5314096e-05 5.714982e-06 2.0495325e-05 -200.61662 0 Loop time of 0.507386 on 1 procs for 48 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.616617605 -200.616617605 -200.616617605 Force two-norm initial, final = 7.81192e-06 3.48301e-07 Force max component initial, final = 2.63703e-06 1.04929e-07 Final line search alpha, max atom move = 0.5 5.24647e-08 Iterations, force evaluations = 48 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47226 | 0.47226 | 0.47226 | 0.0 | 93.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013357 | 0.013357 | 0.013357 | 0.0 | 2.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.02 Other | | 0.02167 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73842 ave 73842 max 73842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73842 Ave neighs/atom = 636.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13097 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 13097 -200.61662 -200.61662 -3.7236574e-05 0.00023768667 0.00023310216 -0.00058249856 -200.61662 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: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73842 ave 73842 max 73842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73842 Ave neighs/atom = 636.569 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13097 -200.61662 -200.61662 -3.7236574e-05 0.00023768667 0.00023310216 -0.00058249856 -200.61662 0 13100 -200.61662 -200.61662 6.5218493e-05 0.00074354935 -0.00061150046 6.3606591e-05 -200.61662 0 13200 -200.61662 -200.61662 5.242788e-06 9.6927378e-06 6.5359143e-06 -5.002882e-07 -200.61662 0 13300 -200.61662 -200.61662 -4.3497207e-07 -6.5002361e-07 -2.1081522e-07 -4.4407737e-07 -200.61662 0 13400 -200.61662 -200.61662 -4.2404144e-08 6.5928431e-08 -1.2328749e-07 -6.9853374e-08 -200.61662 0 13500 -200.61662 -200.61662 3.537792e-09 -8.5466652e-10 5.8862524e-09 5.5817903e-09 -200.61662 0 13512 -200.61662 -200.61662 -2.4744799e-09 -6.0743215e-10 -6.0540601e-09 -7.6194729e-10 -200.61662 0 Loop time of 4.34368 on 1 procs for 415 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.616617592 -200.616617592 -200.616617592 Force two-norm initial, final = 7.90581e-06 2.94424e-11 Force max component initial, final = 2.66236e-06 2.45172e-11 Final line search alpha, max atom move = 1 2.45172e-11 Iterations, force evaluations = 415 829 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1217 | 4.1217 | 4.1217 | 0.0 | 94.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072796 | 0.072796 | 0.072796 | 0.0 | 1.68 Output | 0.00026035 | 0.00026035 | 0.00026035 | 0.0 | 0.01 Modify | 0.00083518 | 0.00083518 | 0.00083518 | 0.0 | 0.02 Other | | 0.1481 | | | 3.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73842 ave 73842 max 73842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73842 Ave neighs/atom = 636.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13512 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 13512 -200.61662 -200.61662 -6.6905308e-05 0.00032689672 0.00015870864 -0.00068632128 -200.61662 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: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73842 ave 73842 max 73842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73842 Ave neighs/atom = 636.569 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13512 -200.61662 -200.61662 -6.6905308e-05 0.00032689672 0.00015870864 -0.00068632128 -200.61662 0 13600 -200.61662 -200.61662 2.792438e-05 -3.5494339e-05 0.00016788492 -4.8617439e-05 -200.61662 0 13700 -200.61662 -200.61662 -4.2607582e-07 1.4315555e-06 -3.0282105e-06 3.1842752e-07 -200.61662 0 13800 -200.61662 -200.61662 2.1844381e-08 -2.9087307e-07 2.6988007e-07 8.6526144e-08 -200.61662 0 13810 -200.61662 -200.61662 -2.4006799e-08 9.8372022e-07 -2.3401279e-07 -8.2172782e-07 -200.61662 0 Loop time of 3.149 on 1 procs for 298 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.616617627 -200.616617627 -200.616617627 Force two-norm initial, final = 8.05317e-06 5.34452e-09 Force max component initial, final = 2.77941e-06 3.98379e-09 Final line search alpha, max atom move = 1 3.98379e-09 Iterations, force evaluations = 298 595 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9608 | 2.9608 | 2.9608 | 0.0 | 94.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088838 | 0.088838 | 0.088838 | 0.0 | 2.82 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.01 Modify | 0.00058937 | 0.00058937 | 0.00058937 | 0.0 | 0.02 Other | | 0.09865 | | | 3.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73842 ave 73842 max 73842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73842 Ave neighs/atom = 636.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13810 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 13810 -200.61662 -200.61662 3.540835e-05 -0.0001755501 -7.0993571e-05 0.00035276872 -200.61662 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: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73842 ave 73842 max 73842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73842 Ave neighs/atom = 636.569 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13810 -200.61662 -200.61662 3.540835e-05 -0.0001755501 -7.0993571e-05 0.00035276872 -200.61662 0 13900 -200.61662 -200.61662 -8.1718475e-06 -9.1081684e-06 -8.934731e-06 -6.4726431e-06 -200.61662 0 14000 -200.61662 -200.61662 -2.3763873e-06 -1.1998784e-06 -3.5623148e-06 -2.3669685e-06 -200.61662 0 14100 -200.61662 -200.61662 -2.1972261e-07 9.4823361e-07 -9.1571793e-07 -6.9168351e-07 -200.61662 0 14191 -200.61662 -200.61662 -9.6848618e-09 2.3283559e-07 1.0308841e-07 -3.6497858e-07 -200.61662 0 Loop time of 4.00271 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 = -200.616617603 -200.616617603 -200.616617603 Force two-norm initial, final = 4.04598e-06 1.85261e-09 Force max component initial, final = 1.42861e-06 1.47806e-09 Final line search alpha, max atom move = 1 1.47806e-09 Iterations, force evaluations = 381 761 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7736 | 3.7736 | 3.7736 | 0.0 | 94.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057053 | 0.057053 | 0.057053 | 0.0 | 1.43 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.00 Modify | 0.00078058 | 0.00078058 | 0.00078058 | 0.0 | 0.02 Other | | 0.1711 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73842 ave 73842 max 73842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73842 Ave neighs/atom = 636.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14191 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 14191 -200.61662 -200.61662 3.1466561e-05 -0.00015017039 -8.7824146e-05 0.00033239422 -200.61662 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: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73842 ave 73842 max 73842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73842 Ave neighs/atom = 636.569 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 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 -200.61662 -200.61662 3.1466561e-05 -0.00015017039 -8.7824146e-05 0.00033239422 -200.61662 0 14200 -200.61662 -200.61662 -6.4875294e-07 2.9783676e-05 -3.6526086e-05 4.7961508e-06 -200.61662 0 14300 -200.61662 -200.61662 -4.6239555e-08 -5.3059841e-08 -2.7155815e-08 -5.8503009e-08 -200.61662 0 14308 -200.61662 -200.61662 -1.3899056e-08 2.7129211e-08 6.4714062e-08 -1.3354044e-07 -200.61662 0 Loop time of 1.23276 on 1 procs for 117 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.616617592 -200.616617592 -200.616617592 Force two-norm initial, final = 4.00593e-06 6.32163e-10 Force max component initial, final = 1.3461e-06 5.40801e-10 Final line search alpha, max atom move = 1 5.40801e-10 Iterations, force evaluations = 117 234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1873 | 1.1873 | 1.1873 | 0.0 | 96.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012561 | 0.012561 | 0.012561 | 0.0 | 1.02 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.01 Modify | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.02 Other | | 0.03261 | | | 2.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73842 ave 73842 max 73842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73842 Ave neighs/atom = 636.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14308 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 14308 -200.61662 -200.61662 2.750623e-05 -0.00012424555 -0.00010503018 0.00031179442 -200.61662 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: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73842 ave 73842 max 73842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73842 Ave neighs/atom = 636.569 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14308 -200.61662 -200.61662 2.750623e-05 -0.00012424555 -0.00010503018 0.00031179442 -200.61662 0 14346 -200.61662 -200.61662 -8.529789e-08 9.6538591e-07 -1.0079296e-06 -2.1335001e-07 -200.61662 0 Loop time of 0.403706 on 1 procs for 38 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.616617592 -200.616617592 -200.616617592 Force two-norm initial, final = 3.97057e-06 1.44847e-07 Force max component initial, final = 1.33337e-06 6.02874e-08 Final line search alpha, max atom move = 0.5 3.01437e-08 Iterations, force evaluations = 38 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38913 | 0.38913 | 0.38913 | 0.0 | 96.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0040469 | 0.0040469 | 0.0040469 | 0.0 | 1.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.534e-05 | 7.534e-05 | 7.534e-05 | 0.0 | 0.02 Other | | 0.01046 | | | 2.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73842 ave 73842 max 73842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73842 Ave neighs/atom = 636.569 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:02:38 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 6.07015 6.07015 6.07015 Created orthogonal box = (0 0 0) to (7.43439 4.29225 203.267) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 9.91252 8.58449 10.5138 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 = 20.5961 ghost atom cutoff = 20.5961 binsize = 10.298, 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 -200.11441 -200.11441 200.60977 -267.09364 -267.09364 1136.0166 -200.11441 0 100 -200.33894 -200.33894 38.837873 33.139958 28.458396 54.915265 -200.33894 0 200 -200.34192 -200.34192 -5.7667263 -22.750078 -3.291952 8.7418508 -200.34192 0 300 -200.34284 -200.34284 2.7735241 -2.4880938 3.9461161 6.8625499 -200.34284 0 400 -200.34437 -200.34437 2.610406 -4.2259579 36.77198 -24.714804 -200.34437 0 500 -200.65585 -200.65585 107.24947 -56.171456 154.94976 222.97009 -200.65585 0 600 -200.70022 -200.70022 9.8156787 100.85664 -55.657477 -15.752129 -200.70022 0 700 -200.7193 -200.7193 -2.8663477 -43.679098 -27.418356 62.49841 -200.7193 0 800 -200.72329 -200.72329 -5.8814406 -21.282502 20.216437 -16.578257 -200.72329 0 900 -200.73039 -200.73039 -4.7441294 7.6234595 -20.371481 -1.4843671 -200.73039 0 1000 -200.73394 -200.73394 -7.9211736 -10.979412 -17.428896 4.6447878 -200.73394 0 1100 -200.73733 -200.73733 4.7916063 3.7335631 -8.6856985 19.326954 -200.73733 0 1200 -200.74068 -200.74068 1.0532476 1.6602735 1.0705478 0.42892134 -200.74068 0 1300 -200.74115 -200.74115 1.0235318 -2.6848278 2.7149468 3.0404765 -200.74115 0 1400 -200.74136 -200.74136 -2.690903 5.3897785 -7.3215809 -6.1409068 -200.74136 0 1500 -200.74153 -200.74153 0.53710839 0.28234661 1.6069851 -0.27800651 -200.74153 0 1600 -200.74156 -200.74156 -1.0737168 -1.4655615 -1.20959 -0.54599873 -200.74156 0 1700 -200.7416 -200.7416 -0.82119888 -0.9363489 -1.3186369 -0.20861085 -200.7416 0 1800 -200.74164 -200.74164 -0.24835629 -2.4367141 -0.14378847 1.8354337 -200.74164 0 1900 -200.74166 -200.74166 0.026989972 -0.2454956 -0.45937209 0.78583761 -200.74166 0 2000 -200.74169 -200.74169 1.2606226 3.085214 0.1282277 0.56842608 -200.74169 0 2100 -200.7417 -200.7417 -0.017523872 -0.17087736 0.0083618962 0.10994385 -200.7417 0 2200 -200.7417 -200.7417 -0.47169757 0.041133881 -0.24161791 -1.2146087 -200.7417 0 2300 -200.74171 -200.74171 -0.28660921 1.4213707 -1.2973273 -0.98387107 -200.74171 0 2400 -200.74172 -200.74172 0.11563377 0.11777581 -0.084711073 0.31383657 -200.74172 0 2500 -200.74172 -200.74172 -0.10720862 -0.15978335 -0.0051942734 -0.15664824 -200.74172 0 2600 -200.74172 -200.74172 0.020606751 -0.32271084 -0.15138168 0.53591277 -200.74172 0 2700 -200.74172 -200.74172 0.0040261797 0.3455682 -0.13243068 -0.20105897 -200.74172 0 2800 -200.74172 -200.74172 -0.054734937 -0.06997818 -0.053370456 -0.040856175 -200.74172 0 2900 -200.74172 -200.74172 -0.016221226 -0.04329871 0.0042629012 -0.0096278703 -200.74172 0 3000 -200.74172 -200.74172 -0.011580167 0.031479752 0.025738153 -0.091958407 -200.74172 0 3100 -200.74172 -200.74172 -0.043044413 -0.12970081 -0.061132404 0.061699971 -200.74172 0 3200 -200.74172 -200.74172 -0.21473951 -0.24002471 -0.027890899 -0.37630291 -200.74172 0 3300 -200.74172 -200.74172 0.031266942 0.076381555 0.029775426 -0.012356155 -200.74172 0 3400 -200.74172 -200.74172 -0.0098092893 -0.0062183502 -0.0079806512 -0.015228866 -200.74172 0 3500 -200.74172 -200.74172 -0.0034173579 -0.0012423383 0.034989255 -0.04399899 -200.74172 0 3600 -200.74172 -200.74172 -0.0068567209 -0.018476866 -0.013726442 0.011633145 -200.74172 0 3700 -200.74172 -200.74172 0.00072619555 0.0031444193 -0.00059461294 -0.00037121966 -200.74172 0 3800 -200.74172 -200.74172 0.0046645739 -0.0020961284 0.0094744626 0.0066153874 -200.74172 0 3900 -200.74172 -200.74172 4.4426664e-05 0.00012333941 0.00023667487 -0.00022673428 -200.74172 0 3998 -200.74172 -200.74172 6.6596137e-06 0.001124247 -0.0006423809 -0.0004618873 -200.74172 0 Loop time of 46.3398 on 1 procs for 3998 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.114409236 -200.741718467 -200.741718467 Force two-norm initial, final = 5.02153 5.68982e-06 Force max component initial, final = 4.59908 4.56617e-06 Final line search alpha, max atom move = 1 4.56617e-06 Iterations, force evaluations = 3998 7992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.569 | 39.569 | 39.569 | 0.0 | 85.39 Neigh | 4.1895 | 4.1895 | 4.1895 | 0.0 | 9.04 Comm | 0.95904 | 0.95904 | 0.95904 | 0.0 | 2.07 Output | 0.0022526 | 0.0022526 | 0.0022526 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.62 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9390 ave 9390 max 9390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73282 ave 73282 max 73282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73282 Ave neighs/atom = 631.741 Neighbor list builds = 1474 Dangerous builds = 961 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 3998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3998 -200.10522 -200.10522 202.54448 294.65672 -822.15955 1135.1363 -200.10522 0 4000 -200.12969 -200.12969 171.36827 151.73763 284.60041 77.766774 -200.12969 0 4100 -200.64207 -200.64207 -27.5411 -55.177766 25.922006 -53.367542 -200.64207 0 4200 -200.70411 -200.70411 12.352808 9.6418475 22.855363 4.5612138 -200.70411 0 4300 -200.72821 -200.72821 -2.3806631 -11.130754 11.702075 -7.7133105 -200.72821 0 4400 -200.73249 -200.73249 -0.50426635 0.93615933 -2.6582537 0.20929529 -200.73249 0 4500 -200.7331 -200.7331 1.7147834 -1.4328487 -2.0217186 8.5989175 -200.7331 0 4600 -200.73357 -200.73357 -2.0650793 -1.3950711 -1.7215151 -3.0786516 -200.73357 0 4700 -200.73457 -200.73457 1.4229194 0.58007989 2.3880605 1.3006178 -200.73457 0 4800 -200.73464 -200.73464 1.2369016 0.985384 2.3487174 0.37660332 -200.73464 0 4900 -200.73483 -200.73483 -0.74711578 0.20030639 -0.6291687 -1.812485 -200.73483 0 5000 -200.73488 -200.73488 2.0750153 2.6016825 1.1225082 2.5008553 -200.73488 0 5100 -200.73492 -200.73492 -0.10666402 0.65527539 -1.1392392 0.16397179 -200.73492 0 5200 -200.73493 -200.73493 0.030673548 -0.091982006 0.69562536 -0.51162271 -200.73493 0 5300 -200.73494 -200.73494 0.61033892 0.50138437 0.61679053 0.71284186 -200.73494 0 5400 -200.73495 -200.73495 -1.4060235 -1.3956929 -0.87781273 -1.9445648 -200.73495 0 5500 -200.73496 -200.73496 -0.61485497 -0.9749583 -0.32395917 -0.54564744 -200.73496 0 5600 -200.73497 -200.73497 -0.58548565 -0.55159802 -0.69097196 -0.51388698 -200.73497 0 5700 -200.73497 -200.73497 0.0012162749 0.79653101 -0.18765667 -0.60522552 -200.73497 0 5800 -200.73497 -200.73497 0.044086327 0.23475421 -0.1791837 0.076688475 -200.73497 0 5900 -200.73498 -200.73498 0.005944651 0.10059518 0.1654794 -0.24824063 -200.73498 0 6000 -200.73498 -200.73498 0.028072449 -0.22543931 -0.061613408 0.37127007 -200.73498 0 6100 -200.73498 -200.73498 -0.095412928 -0.4045699 -0.40372585 0.52205696 -200.73498 0 6200 -200.73498 -200.73498 0.020480032 0.0081964608 -0.2284802 0.28172383 -200.73498 0 6300 -200.73498 -200.73498 0.16460226 0.17647319 0.38462417 -0.067290569 -200.73498 0 6400 -200.73498 -200.73498 0.03409914 0.12128213 0.062336416 -0.081321124 -200.73498 0 6500 -200.73498 -200.73498 -0.011731641 -0.0088523645 -0.011505263 -0.014837296 -200.73498 0 6600 -200.73498 -200.73498 -0.021759697 -0.015718219 -0.022474969 -0.027085904 -200.73498 0 6700 -200.73498 -200.73498 -0.016739158 -0.018778998 -0.022574736 -0.0088637389 -200.73498 0 6800 -200.73498 -200.73498 -0.014726133 -0.011435367 -0.01879924 -0.013943791 -200.73498 0 6900 -200.73498 -200.73498 0.0020362099 0.0073917859 0.00034556279 -0.0016287189 -200.73498 0 7000 -200.73498 -200.73498 -0.00067925305 -0.016851156 -0.0050878895 0.019901287 -200.73498 0 7100 -200.73498 -200.73498 0.020046917 -0.00099556752 0.010369813 0.050766505 -200.73498 0 7200 -200.73498 -200.73498 -0.00328897 -0.0021097578 -0.0035566421 -0.00420051 -200.73498 0 7277 -200.73498 -200.73498 0.00063548469 0.003072094 0.0017417449 -0.0029073849 -200.73498 0 Loop time of 36.8313 on 1 procs for 3279 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.1052179 -200.734981078 -200.734981078 Force two-norm initial, final = 5.93826 2.80503e-05 Force max component initial, final = 4.59533 1.23955e-05 Final line search alpha, max atom move = 1 1.23955e-05 Iterations, force evaluations = 3279 6556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.021 | 32.021 | 32.021 | 0.0 | 86.94 Neigh | 2.7723 | 2.7723 | 2.7723 | 0.0 | 7.53 Comm | 0.69514 | 0.69514 | 0.69514 | 0.0 | 1.89 Output | 0.0018997 | 0.0018997 | 0.0018997 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.341 | | | 3.64 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: 74882 ave 74882 max 74882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74882 Ave neighs/atom = 645.534 Neighbor list builds = 914 Dangerous builds = 577 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7277 -200.73474 -200.73474 -1.3654015 -2.2114772 -3.100116 1.2153888 -200.73474 0 7300 -200.73474 -200.73474 0.018868902 0.0068834421 0.0067913948 0.04293187 -200.73474 0 7400 -200.73474 -200.73474 -0.0052973657 -0.015261556 0.0093821878 -0.010012729 -200.73474 0 7500 -200.73474 -200.73474 -0.0011512292 -0.00012069068 -0.0021224657 -0.0012105313 -200.73474 0 7600 -200.73474 -200.73474 -8.5083866e-05 -0.00049134179 0.00010602498 0.00013006521 -200.73474 0 7700 -200.73474 -200.73474 1.4533939e-05 1.3378264e-05 1.459317e-05 1.5630383e-05 -200.73474 0 7800 -200.73474 -200.73474 5.8647391e-06 6.0308365e-06 3.1284651e-06 8.4349156e-06 -200.73474 0 7900 -200.73474 -200.73474 2.6997454e-07 1.2928642e-07 3.0156996e-07 3.7906723e-07 -200.73474 0 8000 -200.73474 -200.73474 9.0839174e-09 2.9290778e-09 2.8088663e-08 -3.7659885e-09 -200.73474 0 8005 -200.73474 -200.73474 -7.205303e-09 3.9654123e-08 -6.5338035e-09 -5.4736229e-08 -200.73474 0 Loop time of 7.56073 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 = -200.73473607 -200.734736535 -200.734736535 Force two-norm initial, final = 0.0162055 2.75146e-10 Force max component initial, final = 0.012551 2.21599e-10 Final line search alpha, max atom move = 1 2.21599e-10 Iterations, force evaluations = 728 1455 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1588 | 7.1588 | 7.1588 | 0.0 | 94.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.101 | 0.101 | 0.101 | 0.0 | 1.34 Output | 0.00046587 | 0.00046587 | 0.00046587 | 0.0 | 0.01 Modify | 0.0015347 | 0.0015347 | 0.0015347 | 0.0 | 0.02 Other | | 0.299 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74730 ave 74730 max 74730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74730 Ave neighs/atom = 644.224 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 : 8005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8005 -200.6062 -200.6062 41.4383 -409.74941 315.29865 218.76567 -200.6062 0 8100 -200.61636 -200.61636 -1.3913511 -1.8365643 0.083662523 -2.4211516 -200.61636 0 8200 -200.61647 -200.61647 -0.48886386 -0.31095211 -0.3378061 -0.81783337 -200.61647 0 8300 -200.61648 -200.61648 -0.11526427 -0.079708724 0.012474235 -0.27855831 -200.61648 0 8400 -200.61648 -200.61648 0.0011295765 -0.0073355706 -0.023557388 0.034281688 -200.61648 0 8500 -200.61648 -200.61648 0.047966642 0.11443427 0.054592211 -0.025126555 -200.61648 0 8600 -200.61648 -200.61648 -0.0006026412 0.0032589102 0.00074858671 -0.0058154206 -200.61648 0 8700 -200.61648 -200.61648 -0.003837469 -0.0019648759 -0.001366088 -0.008181443 -200.61648 0 8800 -200.61648 -200.61648 -4.8418979e-05 -0.00032106557 -0.00037907043 0.00055487906 -200.61648 0 8900 -200.61648 -200.61648 -0.00013397191 -0.00010295652 -9.9420101e-05 -0.0001995391 -200.61648 0 8997 -200.61648 -200.61648 8.823307e-05 9.3047356e-05 0.00015698497 1.4666884e-05 -200.61648 0 Loop time of 10.9125 on 1 procs for 992 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.606203457 -200.616477368 -200.616477368 Force two-norm initial, final = 2.27996 7.47134e-07 Force max component initial, final = 1.65888 6.3458e-07 Final line search alpha, max atom move = 1 6.3458e-07 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8416 | 9.8416 | 9.8416 | 0.0 | 90.19 Neigh | 0.49223 | 0.49223 | 0.49223 | 0.0 | 4.51 Comm | 0.19296 | 0.19296 | 0.19296 | 0.0 | 1.77 Output | 0.00050592 | 0.00050592 | 0.00050592 | 0.0 | 0.00 Modify | 0.0020771 | 0.0020771 | 0.0020771 | 0.0 | 0.02 Other | | 0.3831 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73890 ave 73890 max 73890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73890 Ave neighs/atom = 636.983 Neighbor list builds = 141 Dangerous builds = 91 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8997 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 8997 -200.6164 -200.6164 0.025089279 -0.15629251 0.10262676 0.12893359 -200.6164 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: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73890 ave 73890 max 73890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73890 Ave neighs/atom = 636.983 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 : 8997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8997 -200.6164 -200.6164 0.025089279 -0.15629251 0.10262676 0.12893359 -200.6164 0 9000 -200.6164 -200.6164 -0.053733865 -0.041317163 -0.21041819 0.090533764 -200.6164 0 9100 -200.6164 -200.6164 0.0060205135 -0.0040409577 0.0055236642 0.016578834 -200.6164 0 9200 -200.6164 -200.6164 -0.00011263432 5.5061237e-05 6.5300093e-05 -0.0004582643 -200.6164 0 9300 -200.6164 -200.6164 -0.0004252319 -0.00017992893 -0.0002565776 -0.00083918917 -200.6164 0 9400 -200.6164 -200.6164 -1.064668e-05 -1.0072432e-05 -9.0412315e-06 -1.2826376e-05 -200.6164 0 9500 -200.6164 -200.6164 1.1225215e-07 -2.4199337e-07 4.0130669e-07 1.7744313e-07 -200.6164 0 9600 -200.6164 -200.6164 3.3365426e-09 8.4612063e-09 -1.8788514e-09 3.4272727e-09 -200.6164 0 9700 -200.6164 -200.6164 3.6020164e-10 2.0820055e-09 -7.115755e-10 -2.898251e-10 -200.6164 0 9800 -200.6164 -200.6164 -8.7914986e-10 -3.552595e-10 -1.0368328e-09 -1.2453573e-09 -200.6164 0 9807 -200.6164 -200.6164 -7.5978154e-10 -1.7685919e-10 -1.676472e-09 -4.2601344e-10 -200.6164 0 Loop time of 8.47846 on 1 procs for 810 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.616404895 -200.616404912 -200.616404912 Force two-norm initial, final = 0.000955167 7.89845e-12 Force max component initial, final = 0.000632937 6.7892e-12 Final line search alpha, max atom move = 1 6.7892e-12 Iterations, force evaluations = 810 1619 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0294 | 8.0294 | 8.0294 | 0.0 | 94.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12572 | 0.12572 | 0.12572 | 0.0 | 1.48 Output | 0.00048327 | 0.00048327 | 0.00048327 | 0.0 | 0.01 Modify | 0.0017087 | 0.0017087 | 0.0017087 | 0.0 | 0.02 Other | | 0.3211 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73890 ave 73890 max 73890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73890 Ave neighs/atom = 636.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9807 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 9807 -200.61638 -200.61638 0.0088047477 -0.049370598 0.032152232 0.043632609 -200.61638 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: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73882 ave 73882 max 73882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73882 Ave neighs/atom = 636.914 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 : 9807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9807 -200.61638 -200.61638 0.0088047477 -0.049370598 0.032152232 0.043632609 -200.61638 0 9900 -200.61638 -200.61638 -0.00093467311 0.0041019529 -0.0079558805 0.0010499084 -200.61638 0 10000 -200.61638 -200.61638 -0.0025637041 -0.0072728537 0.00045326146 -0.00087152022 -200.61638 0 10100 -200.61638 -200.61638 -0.001193568 -0.00029177177 -0.0013536205 -0.0019353117 -200.61638 0 10200 -200.61638 -200.61638 -7.4336342e-10 3.5159587e-09 -1.4680334e-08 8.9342855e-09 -200.61638 0 10218 -200.61638 -200.61638 -1.8256343e-09 -2.9253213e-09 5.9711483e-10 -3.1486965e-09 -200.61638 0 Loop time of 4.31095 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 = linesearch alpha is zero Energy initial, next-to-last, final = -200.616381032 -200.616381046 -200.616381046 Force two-norm initial, final = 0.00038139 9.275e-10 Force max component initial, final = 0.000199936 1.89641e-10 Final line search alpha, max atom move = 0.5 9.48204e-11 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0712 | 4.0712 | 4.0712 | 0.0 | 94.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067736 | 0.067736 | 0.067736 | 0.0 | 1.57 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.01 Modify | 0.00085616 | 0.00085616 | 0.00085616 | 0.0 | 0.02 Other | | 0.1709 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73882 ave 73882 max 73882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73882 Ave neighs/atom = 636.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10218 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 10218 -200.61641 -200.61641 -0.0073955994 0.057654718 -0.038166367 -0.041675149 -200.61641 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: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73890 ave 73890 max 73890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73890 Ave neighs/atom = 636.983 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 : 10218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10218 -200.61641 -200.61641 -0.0073955994 0.057654718 -0.038166367 -0.041675149 -200.61641 0 10300 -200.61641 -200.61641 -0.017212268 -0.02324712 -0.00058513767 -0.027804547 -200.61641 0 10400 -200.61641 -200.61641 -0.002190978 -0.0032760542 0.0032369652 -0.0065338448 -200.61641 0 10500 -200.61641 -200.61641 0.0011763972 0.00015873166 0.00087660427 0.0024938556 -200.61641 0 10600 -200.61641 -200.61641 3.6640572e-07 3.5561921e-06 -1.5820657e-06 -8.7490932e-07 -200.61641 0 10619 -200.61641 -200.61641 -0.00017736492 -0.00024973158 -7.2509679e-05 -0.00020985351 -200.61641 0 Loop time of 4.21409 on 1 procs for 401 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.61640577 -200.616405784 -200.616405784 Force two-norm initial, final = 0.000405604 1.36422e-06 Force max component initial, final = 0.000233484 1.01134e-06 Final line search alpha, max atom move = 1 1.01134e-06 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9204 | 3.9204 | 3.9204 | 0.0 | 93.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058611 | 0.058611 | 0.058611 | 0.0 | 1.39 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.01 Modify | 0.00087094 | 0.00087094 | 0.00087094 | 0.0 | 0.02 Other | | 0.2339 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73890 ave 73890 max 73890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73890 Ave neighs/atom = 636.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10619 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 10619 -200.61639 -200.61639 0.0055484194 -0.042475943 0.027815206 0.031305996 -200.61639 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: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73882 ave 73882 max 73882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73882 Ave neighs/atom = 636.914 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 : 10619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10619 -200.61639 -200.61639 0.0055484194 -0.042475943 0.027815206 0.031305996 -200.61639 0 10700 -200.61639 -200.61639 0.00092582889 0.0027333262 -0.0031795317 0.0032236922 -200.61639 0 10800 -200.61639 -200.61639 0.0016416324 0.00073331729 0.0019450138 0.0022465662 -200.61639 0 10900 -200.61639 -200.61639 0.00015422374 0.00031748126 0.00017121119 -2.6021234e-05 -200.61639 0 11000 -200.61639 -200.61639 2.4808966e-05 2.5404734e-05 2.2670652e-05 2.6351511e-05 -200.61639 0 11100 -200.61639 -200.61639 -4.0908678e-08 -3.0229204e-07 3.2390067e-08 1.4717594e-07 -200.61639 0 11200 -200.61639 -200.61639 -4.3690482e-10 8.0324129e-10 -2.2170719e-10 -1.8922486e-09 -200.61639 0 11300 -200.61639 -200.61639 -6.6020701e-09 -1.039737e-08 -3.4367933e-09 -5.9720476e-09 -200.61639 0 11318 -200.61639 -200.61639 -5.3235345e-10 -1.3874677e-10 -6.8844068e-10 -7.6987292e-10 -200.61639 0 Loop time of 7.3513 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 = -200.616387336 -200.61638734 -200.61638734 Force two-norm initial, final = 0.000270427 5.82761e-12 Force max component initial, final = 0.000172015 3.11775e-12 Final line search alpha, max atom move = 1 3.11775e-12 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9338 | 6.9338 | 6.9338 | 0.0 | 94.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081989 | 0.081989 | 0.081989 | 0.0 | 1.12 Output | 0.00040889 | 0.00040889 | 0.00040889 | 0.0 | 0.01 Modify | 0.0014875 | 0.0014875 | 0.0014875 | 0.0 | 0.02 Other | | 0.3336 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73882 ave 73882 max 73882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73882 Ave neighs/atom = 636.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11318 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 11318 -200.61638 -200.61638 0.0016758616 -0.015470222 0.01030804 0.010189767 -200.61638 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: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73882 ave 73882 max 73882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73882 Ave neighs/atom = 636.914 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 : 11318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11318 -200.61638 -200.61638 0.0016758616 -0.015470222 0.01030804 0.010189767 -200.61638 0 11400 -200.61638 -200.61638 -0.0048397719 0.012541451 -0.0050137434 -0.022047023 -200.61638 0 11500 -200.61638 -200.61638 -0.00023402798 -0.00025508841 -0.00026462061 -0.00018237492 -200.61638 0 11600 -200.61638 -200.61638 -1.4572088e-05 -1.5588021e-05 -9.9692741e-06 -1.815897e-05 -200.61638 0 11673 -200.61638 -200.61638 -9.4904851e-10 1.3271159e-08 -2.2267017e-08 6.148712e-09 -200.61638 0 Loop time of 3.71507 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.616381043 -200.616381046 -200.616381046 Force two-norm initial, final = 0.00014676 2.63919e-09 Force max component initial, final = 6.26497e-05 4.22316e-10 Final line search alpha, max atom move = 0.5 2.11158e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5259 | 3.5259 | 3.5259 | 0.0 | 94.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069833 | 0.069833 | 0.069833 | 0.0 | 1.88 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.00 Modify | 0.00074458 | 0.00074458 | 0.00074458 | 0.0 | 0.02 Other | | 0.1184 | | | 3.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73882 ave 73882 max 73882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73882 Ave neighs/atom = 636.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11673 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 11673 -200.61639 -200.61639 -0.0023743926 0.01128668 -0.0072718134 -0.011138044 -200.61639 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: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73882 ave 73882 max 73882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73882 Ave neighs/atom = 636.914 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 : 11673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11673 -200.61639 -200.61639 -0.0023743926 0.01128668 -0.0072718134 -0.011138044 -200.61639 0 11700 -200.61639 -200.61639 0.0055315874 0.0044434046 -0.0028660692 0.015017427 -200.61639 0 11800 -200.61639 -200.61639 -0.0012682241 -0.0010905026 -0.00051501621 -0.0021991535 -200.61639 0 11900 -200.61639 -200.61639 -0.00032191643 0.00042503662 0.00077949228 -0.0021702782 -200.61639 0 12000 -200.61639 -200.61639 0.00060041346 0.0012852175 0.0017276386 -0.0012116157 -200.61639 0 12052 -200.61639 -200.61639 -1.7914958e-06 -2.7351357e-06 -4.5291157e-06 1.8897639e-06 -200.61639 0 Loop time of 3.98337 on 1 procs for 379 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.6163869 -200.616386904 -200.616386904 Force two-norm initial, final = 0.000138267 3.16196e-07 Force max component initial, final = 4.57077e-05 7.70137e-08 Final line search alpha, max atom move = 0.5 3.85068e-08 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7632 | 3.7632 | 3.7632 | 0.0 | 94.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056601 | 0.056601 | 0.056601 | 0.0 | 1.42 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.00080919 | 0.00080919 | 0.00080919 | 0.0 | 0.02 Other | | 0.1625 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73882 ave 73882 max 73882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73882 Ave neighs/atom = 636.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12052 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 12052 -200.61638 -200.61638 0.0016924243 -0.0089957812 0.0058324444 0.0082406098 -200.61638 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: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73882 ave 73882 max 73882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73882 Ave neighs/atom = 636.914 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 : 12052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12052 -200.61638 -200.61638 0.0016924243 -0.0089957812 0.0058324444 0.0082406098 -200.61638 0 12100 -200.61638 -200.61638 -4.9561912e-05 0.00038086738 -0.00030900294 -0.00022055017 -200.61638 0 12200 -200.61638 -200.61638 3.3919794e-05 0.00047973627 -0.00076398977 0.00038601288 -200.61638 0 12300 -200.61638 -200.61638 0.00013585474 0.00017352692 0.00027845755 -4.4420262e-05 -200.61638 0 12400 -200.61638 -200.61638 -0.00049742635 -0.00070522568 -0.00030035965 -0.00048669372 -200.61638 0 12500 -200.61638 -200.61638 1.0854324e-07 -5.8749324e-08 6.4283588e-07 -2.5845683e-07 -200.61638 0 12600 -200.61638 -200.61638 -1.370124e-07 2.8571647e-08 -1.9390209e-07 -2.4570676e-07 -200.61638 0 Loop time of 5.76474 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 = -200.616382455 -200.616382456 -200.616382456 Force two-norm initial, final = 8.09923e-05 1.31783e-09 Force max component initial, final = 3.64302e-05 9.95038e-10 Final line search alpha, max atom move = 1 9.95038e-10 Iterations, force evaluations = 548 1095 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4525 | 5.4525 | 5.4525 | 0.0 | 94.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083441 | 0.083441 | 0.083441 | 0.0 | 1.45 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.00 Modify | 0.0011883 | 0.0011883 | 0.0011883 | 0.0 | 0.02 Other | | 0.2273 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73882 ave 73882 max 73882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73882 Ave neighs/atom = 636.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12600 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 12600 -200.61638 -200.61638 0.00068151766 -0.0023038028 0.001441821 0.0029065347 -200.61638 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: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73882 ave 73882 max 73882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73882 Ave neighs/atom = 636.914 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 : 12600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12600 -200.61638 -200.61638 0.00068151766 -0.0023038028 0.001441821 0.0029065347 -200.61638 0 12700 -200.61638 -200.61638 -0.00041349344 -0.0006669339 0.0060499023 -0.0066234487 -200.61638 0 12800 -200.61638 -200.61638 0.001259472 0.00065021845 0.0019526886 0.0011755088 -200.61638 0 12900 -200.61638 -200.61638 7.0470148e-05 -0.00016544889 0.00024126951 0.00013558983 -200.61638 0 12967 -200.61638 -200.61638 7.364932e-08 9.1621761e-07 7.7908277e-07 -1.4743524e-06 -200.61638 0 Loop time of 3.85535 on 1 procs for 367 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.616381045 -200.616381046 -200.616381046 Force two-norm initial, final = 6.14839e-05 6.80138e-08 Force max component initial, final = 2.19443e-05 1.5985e-08 Final line search alpha, max atom move = 1 1.5985e-08 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6645 | 3.6645 | 3.6645 | 0.0 | 95.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063347 | 0.063347 | 0.063347 | 0.0 | 1.64 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.00 Modify | 0.00078678 | 0.00078678 | 0.00078678 | 0.0 | 0.02 Other | | 0.1266 | | | 3.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73882 ave 73882 max 73882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73882 Ave neighs/atom = 636.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12967 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 12967 -200.61638 -200.61638 -0.00033084558 0.0043863376 -0.0029521723 -0.002426702 -200.61638 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: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73882 ave 73882 max 73882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73882 Ave neighs/atom = 636.914 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 : 12967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12967 -200.61638 -200.61638 -0.00033084558 0.0043863376 -0.0029521723 -0.002426702 -200.61638 0 13000 -200.61638 -200.61638 0.00087922561 0.0014999629 -0.001320408 0.0024581219 -200.61638 0 13100 -200.61638 -200.61638 0.0021373729 0.00019088518 0.0012662934 0.0049549402 -200.61638 0 13200 -200.61638 -200.61638 0.00037720067 0.00076618927 0.00030574532 5.9667412e-05 -200.61638 0 13300 -200.61638 -200.61638 -0.00043959209 0.00077786505 -0.0006674469 -0.0014291944 -200.61638 0 13400 -200.61638 -200.61638 -0.00015346732 -6.3969155e-05 -0.00038102439 -1.540842e-05 -200.61638 0 13500 -200.61638 -200.61638 -7.8042583e-05 0.00018338228 -0.00010766902 -0.00030984101 -200.61638 0 13600 -200.61638 -200.61638 0.00028275233 0.00053008839 0.00020414515 0.00011402347 -200.61638 0 13664 -200.61638 -200.61638 -5.3817263e-06 -2.8610195e-05 -3.1874705e-05 4.4339721e-05 -200.61638 0 Loop time of 7.29368 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 = -200.616382673 -200.616382674 -200.616382674 Force two-norm initial, final = 6.39008e-05 3.8056e-07 Force max component initial, final = 2.23763e-05 1.79563e-07 Final line search alpha, max atom move = 1 1.79563e-07 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.879 | 6.879 | 6.879 | 0.0 | 94.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097634 | 0.097634 | 0.097634 | 0.0 | 1.34 Output | 0.00044608 | 0.00044608 | 0.00044608 | 0.0 | 0.01 Modify | 0.0014555 | 0.0014555 | 0.0014555 | 0.0 | 0.02 Other | | 0.3151 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73882 ave 73882 max 73882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73882 Ave neighs/atom = 636.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13664 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 13664 -200.61638 -200.61638 0.00028683343 -0.0030587507 0.0019948701 0.0019243809 -200.61638 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: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73882 ave 73882 max 73882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73882 Ave neighs/atom = 636.914 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 : 13664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13664 -200.61638 -200.61638 0.00028683343 -0.0030587507 0.0019948701 0.0019243809 -200.61638 0 13700 -200.61638 -200.61638 -0.00091781252 -0.0027556763 -0.0028658512 0.0028680899 -200.61638 0 13800 -200.61638 -200.61638 -2.2307797e-06 -4.7913618e-05 -5.8751552e-05 9.997283e-05 -200.61638 0 13900 -200.61638 -200.61638 -0.00028637645 -0.00036981509 -0.00051498484 2.567058e-05 -200.61638 0 13973 -200.61638 -200.61638 2.3874583e-05 3.391557e-05 2.8150552e-05 9.5576267e-06 -200.61638 0 Loop time of 3.24221 on 1 procs for 309 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 = -200.61638148 -200.61638148 -200.61638148 Force two-norm initial, final = 3.40739e-05 2.66268e-07 Force max component initial, final = 1.2387e-05 1.37348e-07 Final line search alpha, max atom move = 1 1.37348e-07 Iterations, force evaluations = 309 618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0747 | 3.0747 | 3.0747 | 0.0 | 94.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040499 | 0.040499 | 0.040499 | 0.0 | 1.25 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.00065351 | 0.00065351 | 0.00065351 | 0.0 | 0.02 Other | | 0.1262 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73882 ave 73882 max 73882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73882 Ave neighs/atom = 636.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13973 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 13973 -200.61638 -200.61638 6.2948074e-05 -0.0013239187 0.00095615701 0.00055660595 -200.61638 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: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73882 ave 73882 max 73882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73882 Ave neighs/atom = 636.914 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 : 13973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13973 -200.61638 -200.61638 6.2948074e-05 -0.0013239187 0.00095615701 0.00055660595 -200.61638 0 14000 -200.61638 -200.61638 -0.0015652267 -0.0025572021 0.0021163175 -0.0042547955 -200.61638 0 14100 -200.61638 -200.61638 -1.0660417e-05 -3.0346387e-05 1.600091e-05 -1.7635774e-05 -200.61638 0 14161 -200.61638 -200.61638 0.00030445911 -0.00041311137 0.00038918816 0.00093730053 -200.61638 0 Loop time of 1.98106 on 1 procs for 188 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.616381046 -200.616381046 -200.616381046 Force two-norm initial, final = 3.05008e-05 4.45189e-06 Force max component initial, final = 1.10038e-05 3.79579e-06 Final line search alpha, max atom move = 1 3.79579e-06 Iterations, force evaluations = 188 376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8842 | 1.8842 | 1.8842 | 0.0 | 95.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036132 | 0.036132 | 0.036132 | 0.0 | 1.82 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0.00038528 | 0.00038528 | 0.00038528 | 0.0 | 0.02 Other | | 0.06024 | | | 3.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73882 ave 73882 max 73882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73882 Ave neighs/atom = 636.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14161 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 14161 -200.61638 -200.61638 9.0387735e-05 -9.862518e-05 0.00021844875 0.00015133963 -200.61638 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: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73882 ave 73882 max 73882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73882 Ave neighs/atom = 636.914 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 : 14161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14161 -200.61638 -200.61638 9.0387735e-05 -9.862518e-05 0.00021844875 0.00015133963 -200.61638 0 14200 -200.61638 -200.61638 0.00044158409 0.0032643749 -0.0031346568 0.0011950342 -200.61638 0 14300 -200.61638 -200.61638 3.8765451e-05 -0.00047505547 -0.00018970106 0.00078105289 -200.61638 0 14400 -200.61638 -200.61638 1.5679263e-06 -9.3015609e-05 0.00015279034 -5.507095e-05 -200.61638 0 14500 -200.61638 -200.61638 8.5083136e-07 3.3190015e-06 -1.6747863e-06 9.0827893e-07 -200.61638 0 14600 -200.61638 -200.61638 4.780895e-07 1.6346337e-06 1.3509969e-06 -1.5513621e-06 -200.61638 0 14700 -200.61638 -200.61638 -2.3212779e-07 8.7581747e-07 -1.189523e-06 -3.8267785e-07 -200.61638 0 14800 -200.61638 -200.61638 -4.3346229e-08 3.2552748e-07 -7.0594058e-07 2.5037441e-07 -200.61638 0 14900 -200.61638 -200.61638 1.1577035e-08 9.4649923e-09 4.7971834e-09 2.0468928e-08 -200.61638 0 14902 -200.61638 -200.61638 1.5440361e-08 1.0050962e-07 -3.1991058e-08 -2.2197475e-08 -200.61638 0 Loop time of 7.75584 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 = -200.616381371 -200.616381371 -200.616381371 Force two-norm initial, final = 2.9708e-05 4.37466e-10 Force max component initial, final = 1.07918e-05 4.07034e-10 Final line search alpha, max atom move = 1 4.07034e-10 Iterations, force evaluations = 741 1481 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3732 | 7.3732 | 7.3732 | 0.0 | 95.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10243 | 0.10243 | 0.10243 | 0.0 | 1.32 Output | 0.0004518 | 0.0004518 | 0.0004518 | 0.0 | 0.01 Modify | 0.0015757 | 0.0015757 | 0.0015757 | 0.0 | 0.02 Other | | 0.2782 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73882 ave 73882 max 73882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73882 Ave neighs/atom = 636.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14902 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 14902 -200.61638 -200.61638 0.00013874023 -0.00036650038 0.00022290489 0.00055981617 -200.61638 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: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73882 ave 73882 max 73882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73882 Ave neighs/atom = 636.914 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 : 14902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14902 -200.61638 -200.61638 0.00013874023 -0.00036650038 0.00022290489 0.00055981617 -200.61638 0 15000 -200.61638 -200.61638 -1.1144534e-05 -6.8268519e-06 -1.5835103e-05 -1.0771647e-05 -200.61638 0 15100 -200.61638 -200.61638 -2.7801234e-06 -4.9927288e-06 -4.4994869e-06 1.1518454e-06 -200.61638 0 15200 -200.61638 -200.61638 -1.5027721e-06 -9.7893981e-06 4.646356e-06 6.3472572e-07 -200.61638 0 15290 -200.61638 -200.61638 1.714343e-07 1.7884125e-07 1.6935719e-07 1.6610448e-07 -200.61638 0 Loop time of 4.06801 on 1 procs for 388 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -200.616381114 -200.616381114 -200.616381114 Force two-norm initial, final = 1.51033e-05 3.84505e-09 Force max component initial, final = 5.43853e-06 7.24253e-10 Final line search alpha, max atom move = 0.5 3.62127e-10 Iterations, force evaluations = 388 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8539 | 3.8539 | 3.8539 | 0.0 | 94.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057061 | 0.057061 | 0.057061 | 0.0 | 1.40 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.00 Modify | 0.0008204 | 0.0008204 | 0.0008204 | 0.0 | 0.02 Other | | 0.156 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73882 ave 73882 max 73882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73882 Ave neighs/atom = 636.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 15290 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 15290 -200.61638 -200.61638 7.561015e-05 5.1656831e-05 -5.1579261e-05 0.00022675288 -200.61638 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: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73882 ave 73882 max 73882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73882 Ave neighs/atom = 636.914 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 : 15290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15290 -200.61638 -200.61638 7.561015e-05 5.1656831e-05 -5.1579261e-05 0.00022675288 -200.61638 0 15300 -200.61638 -200.61638 1.4410328e-05 -0.0011118861 0.00074112233 0.00041399479 -200.61638 0 15357 -200.61638 -200.61638 -0.0019971101 0.00019047816 -0.0015971845 -0.0045846238 -200.61638 0 Loop time of 0.704556 on 1 procs for 67 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.616381046 -200.616381046 -200.616381046 Force two-norm initial, final = 1.48589e-05 1.97715e-05 Force max component initial, final = 5.35469e-06 1.85663e-05 Final line search alpha, max atom move = 1 1.85663e-05 Iterations, force evaluations = 67 134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65401 | 0.65401 | 0.65401 | 0.0 | 92.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015253 | 0.015253 | 0.015253 | 0.0 | 2.16 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.01 Modify | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Other | | 0.03512 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73882 ave 73882 max 73882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73882 Ave neighs/atom = 636.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 15357 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 15357 -200.61638 -200.61638 -0.0019849565 0.00066002888 -0.0019236143 -0.0046912841 -200.61638 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: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73882 ave 73882 max 73882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73882 Ave neighs/atom = 636.914 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 : 15357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15357 -200.61638 -200.61638 -0.0019849565 0.00066002888 -0.0019236143 -0.0046912841 -200.61638 0 15400 -200.61638 -200.61638 -0.00047034185 0.00032459283 -0.0032269599 0.0014913415 -200.61638 0 15500 -200.61638 -200.61638 -0.00012702463 -1.7887656e-06 -0.00015729322 -0.0002219919 -200.61638 0 15600 -200.61638 -200.61638 6.8900721e-07 -1.0084523e-06 4.6885198e-06 -1.6130458e-06 -200.61638 0 15700 -200.61638 -200.61638 6.8009183e-06 6.5969614e-07 7.6939473e-06 1.2049112e-05 -200.61638 0 15707 -200.61638 -200.61638 7.5257846e-08 2.5705017e-06 -2.8554832e-06 5.107551e-07 -200.61638 0 Loop time of 3.65532 on 1 procs for 350 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.616381168 -200.616381168 -200.616381168 Force two-norm initial, final = 2.54064e-05 1.65728e-08 Force max component initial, final = 1.89983e-05 1.15638e-08 Final line search alpha, max atom move = 1 1.15638e-08 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4557 | 3.4557 | 3.4557 | 0.0 | 94.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06121 | 0.06121 | 0.06121 | 0.0 | 1.67 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.01 Modify | 0.0088854 | 0.0088854 | 0.0088854 | 0.0 | 0.24 Other | | 0.1293 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73882 ave 73882 max 73882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73882 Ave neighs/atom = 636.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 15707 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 15707 -200.61638 -200.61638 1.9211901e-06 -0.00028454708 0.00019475327 9.5557375e-05 -200.61638 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: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73882 ave 73882 max 73882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73882 Ave neighs/atom = 636.914 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 : 15707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15707 -200.61638 -200.61638 1.9211901e-06 -0.00028454708 0.00019475327 9.5557375e-05 -200.61638 0 15800 -200.61638 -200.61638 -2.1010938e-05 -2.74243e-05 -2.4428132e-05 -1.1180381e-05 -200.61638 0 15900 -200.61638 -200.61638 1.9625443e-09 -1.8623169e-08 -7.0698902e-09 3.1580692e-08 -200.61638 0 15901 -200.61638 -200.61638 -2.0842443e-09 2.3228128e-09 -1.082639e-09 -7.4929067e-09 -200.61638 0 Loop time of 2.01568 on 1 procs for 194 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.616381083 -200.616381083 -200.616381083 Force two-norm initial, final = 7.55571e-06 7.43154e-11 Force max component initial, final = 2.73662e-06 3.0344e-11 Final line search alpha, max atom move = 1 3.0344e-11 Iterations, force evaluations = 194 388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.892 | 1.892 | 1.892 | 0.0 | 93.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03678 | 0.03678 | 0.03678 | 0.0 | 1.82 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00043893 | 0.00043893 | 0.00043893 | 0.0 | 0.02 Other | | 0.08635 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73882 ave 73882 max 73882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73882 Ave neighs/atom = 636.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 15901 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 15901 -200.61638 -200.61638 -1.3977645e-05 -0.0001825956 0.00012893634 1.172632e-05 -200.61638 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: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73882 ave 73882 max 73882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73882 Ave neighs/atom = 636.914 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 : 15901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15901 -200.61638 -200.61638 -1.3977645e-05 -0.0001825956 0.00012893634 1.172632e-05 -200.61638 0 16000 -200.61638 -200.61638 7.246811e-07 -1.0576568e-06 -3.2800188e-06 6.5117189e-06 -200.61638 0 16100 -200.61638 -200.61638 4.3926256e-09 4.7485428e-09 4.2444666e-09 4.1848673e-09 -200.61638 0 16134 -200.61638 -200.61638 2.1527505e-10 5.8742044e-10 1.2959592e-10 -7.1191206e-11 -200.61638 0 Loop time of 2.4555 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 = -200.616381046 -200.616381046 -200.616381046 Force two-norm initial, final = 7.47029e-06 8.91503e-12 Force max component initial, final = 2.71325e-06 2.37888e-12 Final line search alpha, max atom move = 1 2.37888e-12 Iterations, force evaluations = 233 466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3243 | 2.3243 | 2.3243 | 0.0 | 94.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049163 | 0.049163 | 0.049163 | 0.0 | 2.00 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00049448 | 0.00049448 | 0.00049448 | 0.0 | 0.02 Other | | 0.0814 | | | 3.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73882 ave 73882 max 73882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73882 Ave neighs/atom = 636.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 16134 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 16134 -200.61638 -200.61638 -2.9796886e-05 -7.8077622e-05 6.0266118e-05 -7.1579156e-05 -200.61638 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: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73882 ave 73882 max 73882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73882 Ave neighs/atom = 636.914 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 : 16134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16134 -200.61638 -200.61638 -2.9796886e-05 -7.8077622e-05 6.0266118e-05 -7.1579156e-05 -200.61638 0 16200 -200.61638 -200.61638 1.5265058e-05 -0.00019837888 -0.00076310785 0.0010072819 -200.61638 0 16300 -200.61638 -200.61638 -1.4817475e-08 3.1370758e-08 -1.0223871e-07 2.6415528e-08 -200.61638 0 16396 -200.61638 -200.61638 -1.6880763e-08 -7.9540178e-09 -2.7490281e-08 -1.5197991e-08 -200.61638 0 Loop time of 2.75278 on 1 procs for 262 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.616381056 -200.616381056 -200.616381056 Force two-norm initial, final = 7.43083e-06 1.32334e-10 Force max component initial, final = 2.68952e-06 1.11327e-10 Final line search alpha, max atom move = 1 1.11327e-10 Iterations, force evaluations = 262 524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6028 | 2.6028 | 2.6028 | 0.0 | 94.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027642 | 0.027642 | 0.027642 | 0.0 | 1.00 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.00 Modify | 0.00055766 | 0.00055766 | 0.00055766 | 0.0 | 0.02 Other | | 0.1217 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73882 ave 73882 max 73882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73882 Ave neighs/atom = 636.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 16396 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 16396 -200.61638 -200.61638 1.6862243e-05 2.5946375e-05 -2.1562561e-05 4.6202915e-05 -200.61638 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: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73882 ave 73882 max 73882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73882 Ave neighs/atom = 636.914 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 : 16396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16396 -200.61638 -200.61638 1.6862243e-05 2.5946375e-05 -2.1562561e-05 4.6202915e-05 -200.61638 0 16400 -200.61638 -200.61638 6.177372e-06 0.00011933671 -4.3955229e-05 -5.6849367e-05 -200.61638 0 16500 -200.61638 -200.61638 1.2293137e-07 5.4066554e-08 3.0083782e-07 1.3889733e-08 -200.61638 0 16560 -200.61638 -200.61638 1.8000099e-08 3.0962019e-08 1.6920394e-08 6.1178853e-09 -200.61638 0 Loop time of 1.73081 on 1 procs for 164 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.616381045 -200.616381045 -200.616381045 Force two-norm initial, final = 3.71441e-06 1.45169e-10 Force max component initial, final = 1.34179e-06 1.25387e-10 Final line search alpha, max atom move = 1 1.25387e-10 Iterations, force evaluations = 164 328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5981 | 1.5981 | 1.5981 | 0.0 | 92.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033662 | 0.033662 | 0.033662 | 0.0 | 1.94 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00034952 | 0.00034952 | 0.00034952 | 0.0 | 0.02 Other | | 0.09863 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73882 ave 73882 max 73882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73882 Ave neighs/atom = 636.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 16560 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 16560 -200.61638 -200.61638 1.2941718e-05 5.2115174e-05 -3.8686012e-05 2.5395991e-05 -200.61638 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: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73882 ave 73882 max 73882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73882 Ave neighs/atom = 636.914 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 : 16560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16560 -200.61638 -200.61638 1.2941718e-05 5.2115174e-05 -3.8686012e-05 2.5395991e-05 -200.61638 0 16584 -200.61638 -200.61638 -1.8045836e-06 0.0002078148 -0.00029235995 7.9131399e-05 -200.61638 0 Loop time of 0.25908 on 1 procs for 24 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.616381046 -200.616381046 -200.616381046 Force two-norm initial, final = 3.718e-06 1.50751e-06 Force max component initial, final = 1.34772e-06 1.18397e-06 Final line search alpha, max atom move = 1 1.18397e-06 Iterations, force evaluations = 24 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24965 | 0.24965 | 0.24965 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0025771 | 0.0025771 | 0.0025771 | 0.0 | 0.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.02 Other | | 0.006799 | | | 2.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73882 ave 73882 max 73882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73882 Ave neighs/atom = 636.914 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:03:01 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 ***********************************************************